Gaussian 09 GINC-KIMIK2028 CBGUSER 000145930 EM64L-G09RevD.01 21-Jul-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 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,7,14,15,4,13,10,16,11,9,12,5,6,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2CC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s3s5s6;s6;s2s7;s9;s1s11;s9;s11;s12;s3s13;s14;s15s17;s4;s4;s7;s7;s10;s10;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11374.inp" -scrdir="/scratch/" chk=000145930.chk nprocshared=4 mem=7GB #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 000145930 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 6 12 25 5 10 8 16 5 7 19 20 8 8 9 10 21 22 11 13 23 24 12 14 15 16 26 17 27 18 28 29 18 30 31 1.3736 1.3752 1.0107 1.3008 1.4752 1.353 1.3522 1.5055 1.5105 1.0942 1.0919 1.4807 1.3888 1.3944 1.5157 1.0934 1.097 1.4309 1.4036 1.0958 1.0942 1.3955 1.4107 1.3997 1.3884 1.0839 1.3994 1.0865 1.3975 1.0849 1.0859 1.3928 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 8 5 5 5 7 7 19 2 2 4 1 1 8 4 4 4 10 10 21 3 3 5 6 6 11 2 2 2 7 7 23 9 9 12 1 1 11 9 9 16 11 11 17 12 12 18 3 3 13 14 14 18 15 15 17 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 25 25 10 16 7 19 20 19 20 20 4 8 8 8 9 9 10 21 22 21 22 22 5 6 6 11 13 13 7 23 24 23 24 24 12 14 14 11 15 15 16 26 26 17 27 27 18 28 28 13 29 29 18 30 30 17 31 31 110.7333 124.7628 124.5039 105.872 118.7792 99.4181 109.2363 112.8585 112.0169 112.4205 110.4544 115.8572 122.7238 121.413 130.4768 107.3783 122.1449 102.6002 113.1992 109.9371 112.9878 109.9321 108.101 117.3736 119.2564 123.37 107.2888 118.4237 134.2875 105.6068 109.3995 110.5106 111.6293 111.1445 108.5301 107.3632 134.0808 118.556 107.2364 130.0282 122.7355 116.3119 122.3258 121.3624 119.3629 120.7703 119.8668 117.6256 121.4282 120.9463 125.0841 114.7291 120.1869 120.7329 119.5374 119.7297 120.9871 119.4236 119.5893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 25 25 6 6 25 25 10 10 5 5 5 16 16 8 8 7 7 19 19 20 20 5 5 5 19 19 19 20 20 20 2 2 4 4 1 1 9 9 1 1 8 8 4 4 4 21 21 21 22 22 22 6 6 13 13 6 6 11 11 9 9 14 14 9 9 12 12 1 1 11 11 9 9 26 26 11 11 27 27 12 12 28 28 14 14 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 6 6 6 6 12 12 12 12 5 5 10 10 10 8 8 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 11 15 11 15 4 8 7 23 24 5 6 13 29 2 8 2 8 2 8 10 21 22 10 21 22 10 21 22 3 6 3 6 3 5 3 5 11 13 11 13 2 23 24 2 23 24 2 23 24 12 14 12 14 16 26 16 26 1 15 1 15 17 27 17 27 18 28 18 28 3 29 3 29 18 30 18 30 17 31 17 31 15 31 15 31 179.9775 -0.0467 0.0051 179.9808 0.0301 -179.982 -179.9973 -0.0094 -0.7718 178.3427 20.7532 -99.5192 141.0433 179.9622 -0.008 0.0237 -179.9918 -19.1082 161.7646 98.3017 -80.8254 -138.4153 42.4576 29.2448 151.3299 -87.6702 -86.0522 36.0329 157.0327 148.8751 -89.0398 31.96 -179.0365 0.9324 0.0298 179.9988 179.9657 -0.0027 -0.007 -179.9754 0.0439 -179.9706 -179.9779 0.0076 -32.0082 86.7917 -151.8819 -154.2366 -35.4368 85.8896 84.9105 -156.2896 -34.9632 -0.0261 179.9877 179.9917 0.0054 0.0062 179.9975 179.9869 -0.0219 -0.0019 -179.9908 179.9869 -0.002 179.9889 -0.0145 0.0038 -179.9996 -179.9924 0.0136 -0.0061 179.9998 -0.0225 179.9938 179.9862 0.0025 0.0028 179.9964 -179.9939 -0.0003 0.0128 -179.9941 -179.9932 0.0 -0.0113 179.9955 179.9951 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8146 LenP2D= 27131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.01041 0.01207 0.01363 0.01811 0.01888 0.01959 0.01999 0.02019 0.02043 0.02054 0.02096 0.02107 0.02110 0.02134 0.02141 0.02142 0.02158 0.02174 0.02266 0.02283 0.03404 0.03811 0.05170 0.05224 0.05458 0.05859 0.05980 0.07088 0.08098 0.08339 0.09642 0.10573 0.11245 0.11975 0.15988 0.16000 0.16001 0.16005 0.16015 0.16076 0.22001 0.22047 0.22451 0.22579 0.23971 0.24472 0.24588 0.24763 0.24956 0.25029 0.27216 0.29280 0.30928 0.32196 0.32342 0.34052 0.34091 0.34260 0.34326 0.34388 0.34530 0.34670 0.35173 0.35225 0.35241 0.35337 0.35461 0.35566 0.37479 0.38397 0.39959 0.41354 0.42867 0.43153 0.44248 0.44797 0.45840 0.45997 0.46708 0.46863 0.48541 0.50451 0.51472 0.53377 0.53865 0.64285 RFO step: Lambda=-4.76628162D-07. 1 2 3 0.00103926 0.00000117 0.00000000 0.00000398 0.00000387 0.00000387 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 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 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 2.62294 2.65225 1.95016 2.50202 2.82653 2.59232 2.58646 2.87929 2.94256 2.09146 2.08261 2.77659 2.68116 2.71687 2.95572 2.08371 2.08689 2.75679 2.66900 2.09452 2.08732 2.72800 2.67373 2.66647 2.67982 2.06852 2.66501 2.07045 2.66702 2.06893 2.07007 2.69180 2.06953 2.07081 1.90147 2.07909 2.30262 1.89760 2.06823 1.78307 1.90852 1.94939 1.97164 1.99495 1.85676 2.01338 2.11258 2.15701 2.24953 1.91375 2.11990 1.81251 1.96794 1.92187 1.96001 1.92100 1.88049 2.07488 2.09718 2.11112 1.85296 2.04876 2.38146 1.86112 1.88670 1.91068 1.95936 1.97582 1.86842 1.86074 2.33566 2.08678 1.89585 2.26389 2.12344 2.05812 2.13109 2.09397 2.07555 2.10666 2.10098 2.05285 2.11854 2.11179 2.17418 2.01251 2.09649 2.10780 2.09211 2.08327 2.11994 2.08133 2.08191 -3.14106 -0.00027 -0.00124 3.13955 0.00004 -3.14153 -3.13947 0.00215 -0.00455 3.11556 0.20169 -1.90853 2.34513 -3.14018 0.00028 0.00099 -3.14108 -0.19148 2.97220 1.90146 -1.21804 -2.33131 0.83238 0.28849 2.41460 -1.76775 -1.75970 0.36641 2.46724 2.39701 -1.76007 0.34077 -3.13608 0.00665 -0.01780 3.12494 3.13954 -0.00321 -0.00116 3.13927 0.00039 -3.14006 3.14125 0.00080 -0.30735 1.75576 -2.40946 -2.43873 -0.37562 1.74235 1.74949 -2.47058 -0.35262 -0.00035 3.14140 3.13977 -0.00167 0.00038 -3.14125 -3.13962 0.00194 0.00020 -3.14141 -3.14152 0.00005 3.14140 -0.00021 -0.00001 3.14156 3.14153 -0.00001 -0.00003 -3.14158 -0.00132 3.14077 3.14031 -0.00079 -0.00003 3.14155 3.14158 -0.00002 -0.00001 -3.14157 3.14153 -0.00002 0.00004 -3.14159 -3.14154 0.00001 -0.00017 0.00017 -0.00013 0.00010 0.00014 0.00003 0.00007 0.00005 0.00003 0.00008 0.00001 -0.00011 0.00012 0.00009 0.00002 -0.00002 0.00004 0.00010 -0.00009 0.00007 -0.00001 0.00006 -0.00006 -0.00005 0.00002 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00002 -0.00006 -0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00004 -0.00008 -0.00003 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00003 -0.00003 -0.00006 0.00002 0.00004 0.00006 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -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 -0.00024 0.00026 -0.00061 0.00001 0.00020 0.00007 0.00016 0.00031 0.00009 0.00018 0.00003 -0.00024 0.00029 0.00022 0.00019 -0.00005 0.00017 0.00016 -0.00015 0.00021 -0.00002 0.00018 -0.00011 -0.00011 -0.00004 0.00011 0.00002 0.00003 0.00006 0.00003 -0.00003 0.00008 0.00003 0.00003 0.00006 0.00069 -0.00074 -0.00028 -0.00003 0.00010 -0.00016 0.00010 -0.00012 0.00034 -0.00027 0.00020 0.00011 -0.00031 0.00022 0.00006 -0.00028 -0.00013 -0.00013 -0.00016 0.00015 -0.00006 0.00031 -0.00013 0.00015 -0.00002 -0.00003 0.00010 -0.00007 0.00036 -0.00038 -0.00026 -0.00018 0.00035 0.00008 -0.00003 0.00008 -0.00005 -0.00006 -0.00002 0.00008 0.00016 -0.00020 0.00005 0.00003 -0.00001 -0.00002 -0.00006 0.00007 -0.00001 -0.00009 -0.00005 0.00014 -0.00001 0.00020 -0.00019 0.00002 0.00015 -0.00017 -0.00006 -0.00015 -0.00002 -0.00010 0.00011 0.00005 0.00006 -0.00001 -0.00023 0.00001 -0.00040 -0.00018 0.00009 -0.00008 -0.00003 0.00006 0.00012 0.00076 0.00051 0.00062 0.00036 0.00024 -0.00001 -0.00097 -0.00094 -0.00075 -0.00079 -0.00076 -0.00058 -0.00060 -0.00057 -0.00038 -0.00035 -0.00040 -0.00008 -0.00014 -0.00012 -0.00007 -0.00003 0.00003 0.00012 0.00014 0.00004 0.00006 0.00084 0.00049 0.00071 0.00100 0.00066 0.00088 0.00055 0.00021 0.00043 -0.00005 0.00000 -0.00007 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00008 -0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00006 0.00008 -0.00001 0.00001 -0.00002 -0.00009 -0.00003 -0.00009 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00023 0.00019 0.00010 0.00010 0.00027 0.00001 0.00003 -0.00020 0.00011 0.00006 0.00002 -0.00001 0.00007 0.00003 -0.00001 -0.00004 -0.00007 0.00012 -0.00011 0.00000 -0.00001 -0.00001 -0.00006 -0.00005 0.00001 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00016 -0.00003 -0.00014 0.00023 -0.00008 0.00019 -0.00003 -0.00012 0.00010 0.00025 -0.00039 -0.00009 -0.00006 0.00013 0.00003 -0.00001 -0.00002 0.00023 -0.00013 0.00017 -0.00034 0.00002 0.00006 0.00019 0.00006 -0.00024 -0.00004 -0.00005 0.00009 -0.00007 0.00008 -0.00007 0.00000 0.00007 0.00000 0.00008 0.00004 -0.00011 -0.00018 0.00007 0.00011 0.00009 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-0.00011 -0.00023 -0.00011 -0.00024 0.00005 0.00007 0.00005 0.00008 0.00230 0.00200 0.00227 0.00265 0.00236 0.00263 0.00234 0.00205 0.00232 -0.00005 0.00000 -0.00008 -0.00003 0.00000 0.00002 0.00003 0.00005 0.00004 0.00005 0.00000 0.00001 -0.00008 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00004 0.00005 -0.00006 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 2.62248 2.65270 1.94966 2.50212 2.82699 2.59240 2.58665 2.87940 2.94276 2.09171 2.08266 2.77633 2.68151 2.71711 2.95590 2.08362 2.08700 2.75707 2.66874 2.09473 2.08730 2.72817 2.67356 2.66631 2.67979 2.06864 2.66508 2.07048 2.66708 2.06897 2.07004 2.69186 2.06956 2.07085 1.90169 2.07975 2.30174 1.89756 2.06811 1.78338 1.90833 1.94937 1.97163 1.99554 1.85610 2.01350 2.11263 2.15683 2.24979 1.91380 2.11960 1.81263 1.96767 1.92187 1.95982 1.92095 1.88086 2.07494 2.09739 2.11086 1.85289 2.04881 2.38148 1.86143 1.88639 1.91034 1.95917 1.97623 1.86850 1.86079 2.33578 2.08661 1.89561 2.26395 2.12363 2.05837 2.13086 2.09395 2.07563 2.10660 2.10096 2.05278 2.11868 2.11172 2.17409 2.01242 2.09668 2.10782 2.09243 2.08294 2.11989 2.08157 2.08172 -3.14109 -0.00029 -0.00133 3.13947 0.00002 -3.14155 -3.13941 0.00220 -0.00429 3.11536 0.20006 -1.90993 2.34398 -3.13999 0.00035 0.00099 -3.14116 -0.19028 2.97388 1.90272 -1.21630 -2.33099 0.83317 0.28646 2.41226 -1.76980 -1.76169 0.36412 2.46524 2.39546 -1.76192 0.33921 -3.13626 0.00660 -0.01847 3.12439 3.13944 -0.00344 -0.00128 3.13903 0.00043 -3.13999 3.14130 0.00088 -0.30506 1.75776 -2.40719 -2.43608 -0.37326 1.74498 1.75183 -2.46853 -0.35030 -0.00041 3.14140 3.13968 -0.00170 0.00038 -3.14123 -3.13959 0.00199 0.00024 -3.14137 -3.14152 0.00005 3.14132 -0.00025 -0.00004 3.14157 3.14155 0.00002 -0.00002 -3.14155 -0.00136 3.14082 3.14025 -0.00076 0.00000 3.14159 3.14157 -0.00002 -0.00003 -3.14157 3.14151 -0.00003 0.00003 3.14157 -3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000038 0.007269 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.264369e-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 1 1 1 2 2 3 3 4 4 4 4 5 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 6 12 25 5 10 8 16 5 7 19 20 8 8 9 10 21 22 11 13 23 24 12 14 15 16 26 17 27 18 28 29 18 30 31 1.388 1.4035 1.032 1.324 1.4957 1.3718 1.3687 1.5237 1.5571 1.1068 1.1021 1.4693 1.4188 1.4377 1.5641 1.1027 1.1043 1.4588 1.4124 1.1084 1.1046 1.4436 1.4149 1.411 1.4181 1.0946 1.4103 1.0956 1.4113 1.0948 1.0954 1.4244 1.0952 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 5 8 5 5 5 7 7 19 2 2 4 1 1 8 4 4 4 10 10 21 3 3 5 6 6 11 2 2 2 7 7 23 9 9 12 1 1 11 9 9 16 11 11 17 12 12 18 3 3 13 14 14 18 15 15 17 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 25 25 10 16 7 19 20 19 20 20 4 8 8 8 9 9 10 21 22 21 22 22 5 6 6 11 13 13 7 23 24 23 24 24 12 14 14 11 15 15 16 26 26 17 27 27 18 28 28 13 29 29 18 30 30 17 31 31 108.9463 119.1233 131.9303 108.7243 118.5008 102.1623 109.3503 111.6916 112.9667 114.3024 106.3843 115.358 121.0419 123.5878 128.8888 109.6499 121.4612 103.8489 112.7545 110.1148 112.3004 110.0652 107.744 118.8818 120.1596 120.9585 106.1671 117.3854 136.4475 106.6344 108.0999 109.4741 112.263 113.2062 107.0525 106.6126 133.8237 119.5638 108.6241 129.7116 121.6643 117.9217 122.1027 119.9756 118.9203 120.7025 120.3773 117.6197 121.3835 120.9969 124.5712 115.3086 120.1202 120.7682 119.8692 119.3626 121.4639 119.2513 119.2849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 25 25 6 6 25 25 10 10 5 5 5 16 16 8 8 7 7 19 19 20 20 5 5 5 19 19 19 20 20 20 2 2 4 4 1 1 9 9 1 1 8 8 4 4 4 21 21 21 22 22 22 6 6 13 13 6 6 11 11 9 9 14 14 9 9 12 12 1 1 11 11 9 9 26 26 11 11 27 27 12 12 28 28 14 14 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 6 6 6 6 12 12 12 12 5 5 10 10 10 8 8 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 11 15 11 15 4 8 7 23 24 5 6 13 29 2 8 2 8 2 8 10 21 22 10 21 22 10 21 22 3 6 3 6 3 5 3 5 11 13 11 13 2 23 24 2 23 24 2 23 24 12 14 12 14 16 26 16 26 1 15 1 15 17 27 17 27 18 28 18 28 3 29 3 29 18 30 18 30 17 31 17 31 15 31 15 -179.9693 -0.0153 -0.0713 179.8827 0.002 -179.9965 -179.8782 0.1233 -0.2607 178.5085 11.5559 -109.3508 134.3658 -179.9192 0.0159 0.0564 -179.9709 -10.9711 170.2948 108.9456 -69.7885 -133.5741 47.6918 16.5294 138.3464 -101.2847 -100.8233 20.9938 141.3626 137.3386 -100.8444 19.5245 -179.6844 0.381 -1.0196 179.0458 179.8825 -0.1837 -0.0667 179.8671 0.0221 -179.9123 179.9802 0.0457 -17.6101 100.5976 -138.0518 -139.729 -21.5213 99.8293 100.2383 -141.554 -20.2034 -0.0203 179.989 179.8953 -0.0954 0.0219 -179.9801 -179.8868 0.1112 0.0116 -179.9897 -179.996 0.0026 179.9891 -0.012 -0.0008 179.9982 179.9965 -0.0008 -0.0018 -179.9991 -0.0757 179.9529 179.9263 -0.0452 -0.0017 179.9978 179.9994 -0.0011 -0.0007 -179.9985 179.9966 -0.0012 0.0025 180.0003 -179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:17,18,7,14,15,4,13,10,16,11,9,12,5,6,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2CC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s3s5s6;s6;s2s7;s9;s1s11;s9;s11;s12;s3s13;s14;s15s17;s4;s4;s7;s7;s10;s10;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915669 0.000000 3.688563 3.625400 0.000000 4.601712 2.380504 2.888622 0.000000 3.100867 1.300783 2.421780 1.505515 0.000000 1.373638 2.948552 2.365573 3.892687 2.526538 0.000000 5.154524 2.382602 4.272925 1.510527 2.300551 4.791439 0.000000 2.508485 2.442698 1.352955 2.604348 1.480663 1.388824 3.710397 0.000000 2.230570 4.342038 2.791948 5.039614 3.810102 1.394407 6.079594 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3.455118 7.000687 1.095150 2.181330 9.951887 9.928207 11.314830 10.808070 9.774938 9.729227 6.115481 5.413526 2.509726 4.359550 7.765485 0.000000 4.694565 7.243427 8.005082 9.265557 7.742412 5.672143 9.687618 7.069670 5.344768 8.497685 3.918871 3.410694 6.572963 3.448309 2.168896 7.768917 2.181039 1.095826 9.684011 9.748977 10.561153 10.079404 8.674057 8.534636 5.168043 6.770111 4.351491 2.510682 8.732180 2.497456 0.000000 0.8750175 0.2705438 0.2076055 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= 202 202 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8116 LenP2D= 26979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -742.435029656504 -742.504941615752 -0.069911959247 -742.619976517324 -0.115034901573 -742.303081857649 0.316894659675 -742.630926164243 -0.327844306594 -742.665957793088 -0.035031628845 -742.666279416344 -0.000321623256 -742.666326558595 -0.000047142252 -742.666329130801 -0.000002572206 -742.666208452152 0.000120678650 -742.666208119313 0.000000332839 -742.666208729698 -0.000000610385 -742.666208771980 -0.000000042282 -742.666208790864 -0.000000018884 -742.666208792082 -0.000000001218 -742.666208792117 -0.000000000035 -742.666208792129 -0.000000000012 -742.666208792130 -0.000000000001 -742.666208792 18 7.402183466319e+02 -4.141212465951e+03 1.451255140411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89299842e-02 4.49332431e-01 9.40720855e-03 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 7 7 7 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 0.014543185 0.028255427 0.000344940 -0.013360184 0.015464063 0.002922882 0.014209626 -0.004843434 0.000089788 -0.000683153 -0.008183539 -0.007073191 -0.022621945 -0.032980844 -0.000282312 0.002810810 0.023452508 0.000225240 0.022517534 0.002751590 -0.002477961 0.024758815 0.009021942 0.001102126 -0.017978690 -0.031273212 -0.000650404 0.003659666 0.021710472 -0.006601376 -0.030767345 -0.021834974 -0.000571774 -0.000361079 0.017174543 0.000136532 -0.011396906 0.005242687 -0.000105004 0.001656939 -0.007526408 -0.000037894 0.002499114 0.007050306 0.000064413 0.009836229 -0.018421315 0.000073112 -0.008762630 -0.018901659 -0.000294342 0.001047925 0.019028543 0.000199137 0.002242391 -0.006562712 0.006248571 -0.001161659 -0.008372896 0.002511687 0.006658533 0.001296008 0.001174847 0.000698109 0.000414998 -0.005447384 0.000343640 0.003833925 0.007980316 -0.001900073 0.008319711 0.000209914 0.013472219 0.004425750 0.000496529 -0.004361142 -0.004985169 -0.000135412 -0.001730419 -0.006332565 -0.000071958 0.002069884 0.006683299 0.000089118 0.001402548 -0.007081997 -0.000017294 -0.005553739 -0.001442067 -0.000090669 -0.003788202 0.004617018 -0.000012177 0.032980844 0.010905240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.683822865821 -742.683844060146 -0.000021194325 -742.683841216965 0.000002843181 -742.683844651147 -0.000003434182 -742.683844748397 -0.000000097250 -742.683844754708 -0.000000006311 -742.683844756082 -0.000000001374 -742.683844756236 -0.000000000154 -742.683844756266 -0.000000000030 -742.683844756257 0.000000000010 -742.683844756 10 7.389903540924e+02 -4.110523183684e+03 1.436711085917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 -14.035220 -13.999002 -13.996808 -9.948660 -9.948020 -9.947851 -9.944567 -9.928233 -9.923578 -9.922595 -9.917369 -9.915257 -9.911434 -9.910988 -9.910567 -9.904499 -9.901124 -9.900591 -0.906019 -0.866054 -0.850930 -0.771647 -0.736816 -0.706589 -0.690334 -0.675860 -0.671641 -0.649630 -0.599787 -0.567357 -0.552151 -0.541914 -0.535039 -0.497948 -0.479445 -0.463290 -0.447674 -0.434490 -0.428240 -0.425076 -0.404224 -0.394176 -0.392291 -0.390361 -0.373869 -0.364417 -0.362085 -0.344935 -0.338473 -0.327066 -0.318013 -0.312390 -0.310007 -0.305399 -0.299829 -0.274888 -0.253851 -0.225622 -0.224358 -0.210275 -0.204735 -0.188304 -0.089454 -0.052291 -0.022677 -0.017001 0.015412 0.078903 0.091407 0.095547 0.097149 0.100499 0.107622 0.113054 0.123039 0.126276 0.128539 0.133037 0.136404 0.142702 0.161624 0.163611 0.168079 0.171960 0.193879 0.195254 0.207102 0.213364 0.215928 0.222182 0.223665 0.239841 0.245175 0.252092 0.254759 0.260194 0.267621 0.272649 0.278166 0.283782 0.285213 0.290336 0.292821 0.305962 0.313529 0.324706 0.327221 0.333425 0.344474 0.344947 0.354857 0.357865 0.362851 0.368481 0.369962 0.376967 0.379842 0.380806 0.391161 0.393020 0.400175 0.409989 0.418205 0.421526 0.428483 0.443616 0.449792 0.452792 0.463948 0.478535 0.490396 0.507798 0.514043 0.520811 0.532561 0.550600 0.563868 0.582510 0.585467 0.596922 0.605641 0.619824 0.625057 0.633076 0.663359 0.672467 0.683451 0.691131 0.699582 0.725092 0.739518 0.772687 0.807114 0.813873 0.871313 0.876720 0.897373 0.917556 0.927830 0.936752 0.951792 0.964610 0.972239 0.984155 0.990298 1.004057 1.045204 1.055617 1.066952 1.096948 1.114610 1.122662 1.139532 1.161275 1.172464 1.183437 1.195875 1.201916 1.218223 1.252124 1.297516 1.323009 1.363020 1.384189 1.454319 1.479795 1.517642 1.530915 22.294423 22.461608 22.523174 22.539314 22.551331 22.575734 22.588159 22.611263 22.654114 22.669872 22.683098 22.690823 22.733928 22.766853 22.800670 31.527158 31.542493 31.560207 22.043970 22.046997 22.046248 15.953802 15.953253 15.951378 15.952475 15.955617 15.957734 15.952197 15.954436 15.952426 15.955002 15.954842 15.956598 15.956196 15.958061 15.956273 1.775690 1.810030 1.847323 1.560498 1.680908 1.645293 1.587887 1.696975 1.689398 1.606681 1.530380 1.624113 1.586556 1.473370 1.458387 1.334773 1.582328 1.543553 1.369379 0.990674 1.397637 1.264534 1.296928 1.045310 1.278397 1.485004 1.539155 1.022851 1.424008 1.154609 1.453338 1.399277 1.165606 1.303935 1.513207 1.445293 1.183485 1.154845 1.280010 1.425015 1.745491 1.297337 1.909870 1.458333 1.629753 1.547360 1.603864 1.639018 1.671869 1.082695 1.338938 1.258785 1.270831 1.842983 1.146945 1.318118 1.388869 1.562407 1.298144 1.240960 1.499634 1.315026 1.413541 1.414034 1.298225 1.483940 1.480044 1.155758 1.468628 1.133592 1.412805 1.540368 1.463684 1.586858 1.680214 1.214637 1.473293 1.276163 1.557298 1.232738 1.362755 1.467788 1.541729 1.442572 1.375938 1.840559 1.368473 1.493844 1.438386 1.552188 1.780050 1.990343 2.272540 2.138005 1.445732 1.548128 1.382284 1.736231 1.993751 1.678769 1.957135 2.010974 1.682653 1.939585 1.556554 2.105165 2.349806 2.600115 1.841597 2.182633 2.357119 2.156629 1.755377 2.446250 1.944487 2.243752 2.416813 2.149292 1.755221 3.143818 1.892445 2.169873 2.057723 2.481566 2.896842 2.463080 2.359454 2.207156 2.180984 2.784309 2.260292 2.841910 2.467207 2.264079 2.451174 2.341598 2.508081 2.722599 2.820493 2.856334 2.889531 2.913740 2.956965 2.948958 2.975448 2.944334 2.801436 2.759479 2.662095 2.612338 2.644237 2.848498 2.781823 2.684850 2.672506 2.689864 2.804937 2.675518 2.773895 2.992869 2.855847 2.870319 2.851409 2.923965 3.210835 3.144941 2.940836 3.612106 3.856169 3.937381 57.411837 57.408691 57.408329 57.414533 57.417324 57.405648 57.407608 57.397266 57.391145 57.390822 57.392836 57.397326 57.395045 57.388426 57.381669 80.072073 80.068767 80.068632 7.389903540924D+02 PT2156.500S 2017-07-21T09:50:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N 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 -0.434097 -0.101727 0.009151 -0.527200 0.144072 0.122313 -0.472074 -0.097796 0.229939 -0.497504 0.185204 0.207279 -0.315805 -0.403299 -0.384355 -0.422991 -0.258945 -0.210799 0.242035 0.273034 0.232798 0.230853 0.227507 0.235676 0.355814 0.242717 0.237532 0.243977 0.243859 0.231008 0.231821 0.00000 -9.94785 -9.94457 -9.92823 -9.92358 -9.92260 -9.91737 -9.91526 -9.91143 -9.91099 -9.91057 -9.90450 -9.90112 -9.90059 -0.90602 -0.86605 -0.85093 -0.77165 -0.73682 -0.70659 -0.69033 -0.67586 -0.67164 -0.64963 -0.59979 -0.56736 -0.55215 -0.54191 -0.53504 -0.49795 -0.47944 -0.46329 -0.44767 -0.43449 -0.42824 -0.42508 -0.40422 -0.39418 -0.39229 -0.39036 -0.37387 -0.36442 -0.36208 -0.34493 -0.33847 -0.32707 -0.31801 -0.31239 -0.31001 -0.30540 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15912 0.83107 0.82574 0.75455 0.98376 1.00047 1.13994 0.13816 0.18056 0.44337 1.15983 0.83027 0.88137 0.80294 1.06358 0.97028 0.85253 0.25770 0.06002 0.29815 1.15976 0.83030 0.88697 0.76001 1.14398 0.94472 0.82968 0.22727 -0.05723 0.28810 1.17426 0.81419 0.72631 0.63888 0.84163 0.90424 0.93438 0.10660 0.12492 0.25715 1.17453 0.81373 0.77766 0.38212 0.92074 0.88247 0.72416 0.01004 -0.06297 0.18615 1.17430 0.81372 0.75788 0.36569 0.95530 0.83888 0.80866 -0.09344 0.08035 0.20417 1.17430 0.81426 0.72427 0.62698 0.89716 0.83301 0.92729 0.16400 0.06686 0.23145 1.17427 0.81381 0.75464 0.41921 0.91377 0.87599 0.82105 0.08152 0.00100 0.22801 1.17429 0.81381 0.74977 0.44487 0.90013 0.93065 0.79593 -0.14531 -0.13751 0.22880 1.17437 0.81416 0.73770 0.64444 0.77879 0.90321 0.94252 0.10416 0.13758 0.23576 1.17428 0.81383 0.74677 0.46172 0.92516 0.88727 0.81875 -0.10824 -0.13083 0.22921 1.17435 0.81387 0.76165 0.32324 0.82528 0.95185 0.80726 -0.00250 -0.07777 0.20521 1.17437 0.81401 0.75011 0.56185 0.93059 0.92851 0.75650 0.10605 0.04407 0.24102 1.17438 0.81403 0.75075 0.55623 0.91378 0.94198 0.75699 0.06032 0.18468 0.24111 1.17432 0.81413 0.74555 0.54296 0.91249 0.93004 0.79112 0.03608 0.17121 0.25517 1.17439 0.81416 0.76340 0.49946 0.88181 0.93183 0.77748 0.14196 0.17230 0.24227 1.17439 0.81416 0.75157 0.52875 0.93465 0.90167 0.77316 0.15427 -0.03319 0.25738 1.17443 0.81415 0.75629 0.53350 0.91906 0.92548 0.75183 0.03542 0.05095 0.24790 0.50826 0.24907 0.50912 0.22885 0.51413 0.25946 0.51495 0.25449 0.51204 0.25979 0.51470 0.25294 0.46164 0.16760 0.51370 0.25141 0.51573 0.24732 0.51445 0.24365 0.51658 0.24589 0.51577 0.25888 0.51572 0.25953 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 N N N 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 -0.456727 -0.176666 -0.013574 -0.522568 0.191388 0.094481 -0.459577 -0.083261 0.244570 -0.472721 0.182074 0.217549 -0.307082 -0.394253 -0.373066 -0.399064 -0.256809 -0.209009 0.242667 0.262031 0.226411 0.230565 0.228167 0.232357 0.370759 0.234885 0.236946 0.241905 0.237527 0.225349 0.224748 0.00000 7.96796336e-02 5.36898106e-01 2.86208783e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2025 1.3647 0.0727 1.3815 -88.7084 -94.8818 -108.8319 7.2322 0.3544 0.1807 8.7657 2.5922 -11.3579 7.2322 0.3544 0.1807 -14.0566 -1.4422 2.4957 -29.6067 24.5299 2.7073 13.1784 1.4868 0.3135 0.3606 -4672.4188 -1487.0504 -138.0309 50.1343 30.4665 5.4383 -0.1631 17.1901 -0.0608 -1064.3374 -921.9491 -320.0264 4.0553 4.2961 9.3516 0 -742.6838448 3.705E-9 9.171E-5 6.5170688,1.9272536,-8.4443224,5.3769804,0.2635053,0.1343795 C01 [X(C15H13N3)] 0.0796796 0.5368981 0.0286209 @ 0.000345049 -0.000156957 -0.000002731 -0.000204793 0.000062288 0.000012460 0.000094600 0.000002807 0.000000815 0.000005417 0.000097788 -0.000173059 -0.000087723 -0.000125324 0.000001560 -0.000096964 0.000358736 0.000002379 0.000100347 0.000026130 0.000113492 0.000167170 -0.000033083 0.000010754 0.000007953 -0.000255210 -0.000003678 0.000166786 0.000058383 -0.000134465 -0.000102736 -0.000054511 -0.000000773 -0.000246358 0.000162195 0.000000387 0.000056735 0.000159988 0.000004993 0.000089574 0.000041558 -0.000000915 0.000071671 -0.000060486 -0.000000478 -0.000069948 -0.000082982 0.000002616 -0.000012840 -0.000062042 0.000000046 0.000000360 0.000036570 0.000000522 0.000020005 -0.000055379 0.000059840 0.000000840 -0.000062769 0.000052643 -0.000037623 -0.000004792 0.000015107 -0.000023645 0.000007670 -0.000049094 -0.000005597 0.000011272 0.000069849 -0.000051114 -0.000002646 0.000010584 -0.000120084 -0.000069416 0.000007918 -0.000027252 -0.000022882 0.000000013 0.000004648 -0.000015996 0.000000776 -0.000011963 0.000012617 -0.000001578 0.000016993 0.000012069 -0.000000147 -0.000017379 0.000029304 0.000001179 -0.000032130 -0.000014901 -0.000001015 222.1805999999999 AuxInfo=1/0/N:17,18,7,14,15,4,13,10,16,11,9,12,5,6,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2CC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s3s5s6;s6;s2s7;s9;s1s11;s9;s11;s12;s3s13;s14;s15s17;s4;s4;s7;s7;s10;s10;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000145930 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:17,18,7,14,15,4,13,10,16,11,9,12,5,6,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2CC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s3s5s6;s6;s2s7;s9;s1s11;s9;s11;s12;s3s13;s14;s15s17;s4;s4;s7;s7;s10;s10;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24051.inp" -scrdir="/scratch/" chk=000145930-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 000145930 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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| 0.000382 0.000093 0.008175 0.002019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.006000e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.1379169644 206 484 206 62 62 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 31 31 31 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 0 222.1805999999999 AuxInfo=1/0/N:17,18,7,14,15,4,13,10,16,11,9,12,5,6,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2CC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s3s5s6;s6;s2s7;s9;s1s11;s9;s11;s12;s3s13;s14;s15s17;s4;s4;s7;s7;s10;s10;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774351 0.000000 3.743497 3.657463 0.000000 4.574797 2.408834 2.975662 0.000000 3.051340 1.324012 2.446992 1.523656 0.000000 1.388000 2.883098 2.418788 3.928580 2.513296 0.000000 5.147612 2.454191 4.439409 1.557135 2.397060 4.879506 0.000000 2.532244 2.432735 1.371796 2.637684 1.469308 1.418808 3.819426 0.000000 2.309897 4.320614 2.858664 5.129369 3.838957 1.437703 6.227876 2.491839 0.000000 4.223949 1.495736 4.727390 2.457035 2.293838 4.361521 1.564100 3.704037 5.795434 0.000000 2.312556 4.946249 4.279438 6.243900 4.815001 2.315849 7.144142 3.674020 1.458831 6.436760 0.000000 1.403508 4.166000 4.655687 5.932202 4.414755 2.271867 6.549804 3.659357 2.327304 5.589956 1.443597 0.000000 3.617114 5.112027 2.467194 5.290228 4.297489 2.435120 6.613016 2.828205 1.412374 6.495067 2.666371 3.732964 0.000000 3.642073 6.342635 5.493102 7.639320 6.225706 3.718471 8.558279 5.040630 2.643586 7.827285 1.414874 2.470092 3.462486 0.000000 2.547843 5.085176 6.056787 7.105040 5.583373 3.653168 7.528360 5.003054 3.677177 6.379294 2.492704 1.411036 5.054016 2.882548 0.000000 4.116332 4.786697 1.368697 4.344217 3.697963 2.737826 5.799415 2.355207 2.425194 5.990703 3.862568 4.648463 1.418100 4.832523 6.045699 0.000000 4.194294 6.968031 6.706718 8.571347 7.089256 4.670268 9.319330 6.070506 3.857913 8.399123 2.433222 2.809204 4.835254 1.410261 2.473765 6.171081 0.000000 3.768756 6.433638 6.937764 8.336534 6.814963 4.639530 8.864713 6.050218 4.250834 7.766022 2.823215 2.414399 5.479940 2.464378 1.411328 6.674183 1.424438 0.000000 5.038932 3.061376 3.099884 1.106754 2.159613 4.305314 2.234833 3.002130 5.399033 3.084053 6.566476 6.348785 5.429557 7.931189 7.547768 4.401344 8.909673 8.738944 0.000000 5.087604 3.226344 2.838939 1.102068 2.185718 4.259016 2.247604 2.896211 5.294061 3.353663 6.518424 6.378297 5.235366 7.872043 7.618094 4.139217 8.895849 8.781311 1.768494 0.000000 6.052399 3.337242 5.187071 2.229058 3.290438 5.781832 1.102651 4.682011 7.115176 2.229604 8.051621 7.453448 7.442290 9.465151 8.408610 6.552807 10.226158 9.754816 2.443784 2.892565 0.000000 5.617411 3.046435 4.874122 2.197038 2.999418 5.357037 1.104336 4.320208 6.669381 2.202543 7.577683 6.989996 7.027170 8.974668 7.944571 6.200838 9.727899 9.270264 3.061963 2.415620 1.782587 0.000000 4.606179 2.120331 5.300365 3.076120 2.947616 4.846807 2.233489 4.276535 6.258755 1.108370 6.822726 5.914849 6.998061 8.184786 6.608015 6.534251 8.689397 7.994422 3.361894 4.103411 2.432614 3.062371 0.000000 4.579733 2.135150 5.530109 3.350543 3.118093 4.928946 2.242320 4.443319 6.353533 1.104564 6.846124 5.867320 7.157753 8.196923 6.490098 6.750101 8.644154 7.890941 4.107879 4.077887 2.875858 2.405420 1.779487 0.000000 1.031982 2.075412 4.136907 4.240982 2.770927 2.094229 4.523424 2.788387 3.274411 3.402370 3.329417 2.229469 4.496471 4.618444 3.011456 4.778263 5.024120 4.374718 4.774525 4.888179 5.402014 5.000803 3.749965 3.664499 0.000000 4.507261 6.195958 3.438474 6.340870 5.390018 3.450797 7.691864 3.921056 2.199134 7.588239 3.052368 4.351006 1.094613 3.402967 5.543771 2.181814 4.812177 5.707699 6.435320 6.224613 8.509975 8.086741 8.078742 8.239357 5.449917 0.000000 4.500075 7.081920 5.672149 8.115471 6.791026 4.294141 9.168134 5.478214 2.986481 8.577272 2.187525 3.470941 3.356452 1.095633 3.978145 4.774483 2.179900 3.457967 8.347139 8.245057 10.064645 9.575400 8.963258 9.010918 5.514544 2.952716 0.000000 2.881568 4.981412 6.601265 7.206113 5.719575 4.190153 7.404413 5.412813 4.515359 6.108022 3.490296 2.190587 5.923265 3.977366 1.094829 6.780382 3.468225 2.186776 7.691390 7.809284 8.245222 7.806526 6.263560 6.084636 2.966671 6.511216 5.072947 0.000000 5.211765 5.716521 2.086913 4.903601 4.533544 3.832397 6.423088 3.321090 3.425298 6.812651 4.813487 5.704350 2.184046 5.633567 7.088949 1.095435 7.016573 7.636657 4.846484 4.530626 7.095277 6.783271 7.357439 7.604680 5.859686 2.514708 5.400953 7.855154 0.000000 5.288682 8.062723 7.650904 9.632729 8.161723 5.715130 10.407752 7.098975 4.792722 9.493948 3.428824 3.904126 5.615358 2.174057 3.455119 7.000687 1.095151 2.181330 9.951887 9.928207 11.314830 10.808070 9.774938 9.729226 6.115480 5.413525 2.509726 4.359550 7.765485 0.000000 4.694565 7.243427 8.005082 9.265557 7.742411 5.672142 9.687618 7.069670 5.344768 8.497685 3.918870 3.410694 6.572962 3.448308 2.168896 7.768917 2.181039 1.095826 9.684011 9.748977 10.561154 10.079404 8.674058 8.534636 5.168042 6.770111 4.351490 2.510682 8.732180 2.497455 0.000000 C15H13N3 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 0 222.1805999999999 AuxInfo=1/0/N:17,18,7,14,15,4,13,10,16,11,9,12,5,6,8,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2CC3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s3s5s6;s6;s2s7;s9;s1s11;s9;s11;s12;s3s13;s14;s15s17;s4;s4;s7;s7;s10;s10;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8750176 0.2705438 0.2076055 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= 9045 NPrTT= 46777 LenC2= 8116 LenP2D= 26979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -742.477895992202 -742.532920865235 -0.055024873033 -742.632716945868 -0.099796080633 -742.265595598168 0.367121347699 -742.642397046827 -0.376801448658 -742.683461165207 -0.041064118380 -742.683736535742 -0.000275370535 -742.683786542841 -0.000050007099 -742.683791540882 -0.000004998041 -742.683828204460 -0.000036663578 -742.683827876270 0.000000328190 -742.683828472466 -0.000000596196 -742.683828493221 -0.000000020755 -742.683828508848 -0.000000015627 -742.683828511178 -0.000000002329 -742.683828511222 -0.000000000044 -742.683828511221 0.000000000001 -742.683828511199 0.000000000021 -742.683828511 18 7.389904573796e+02 -4.110523428405e+03 1.436711225550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 7.32D+02 1.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 2.08D+02 2.07D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 1.33D+00 1.06D-01. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 4.79D-04 1.58D-03. 71 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 7.08D-08 2.34D-05. 12 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 7.29D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 1.80D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.638 8.272 215.704 -1.217 0.567 82.139 521.049 18.545 501.370 -3.869 2.072 131.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2071.300S 2017-07-21T10:03:10.000+02:00 -14.03522 -13.99900 -13.99681 -9.94866 -9.94802 -9.94785 -9.94456 -9.92823 -9.92358 -9.92259 -9.91737 -9.91526 -9.91143 -9.91099 -9.91057 -9.90450 -9.90112 -9.90059 -0.90602 -0.86605 -0.85093 -0.77164 -0.73681 -0.70659 -0.69033 -0.67586 -0.67164 -0.64963 -0.59979 -0.56736 -0.55215 -0.54191 -0.53504 -0.49795 -0.47944 -0.46329 -0.44767 -0.43449 -0.42824 -0.42507 -0.40422 -0.39417 -0.39229 -0.39036 -0.37387 -0.36442 -0.36208 -0.34493 -0.33847 -0.32706 -0.31801 -0.31239 -0.31001 -0.30540 -0.29983 -0.27489 -0.25385 -0.22562 -0.22436 -0.21028 -0.20473 -0.18830 -0.08945 -0.05229 -0.02268 -0.01700 0.01541 0.07891 0.09141 0.09555 0.09715 0.10050 0.10762 0.11306 0.12304 0.12628 0.12854 0.13304 0.13641 0.14270 0.16163 0.16361 0.16808 0.17196 0.19388 0.19526 0.20710 0.21337 0.21593 0.22218 0.22367 0.23984 0.24518 0.25210 0.25476 0.26021 0.26763 0.27265 0.27818 0.28379 0.28522 0.29035 0.29283 0.30596 0.31354 0.32471 0.32723 0.33343 0.34448 0.34495 0.35486 0.35787 0.36285 0.36848 0.36997 0.37697 0.37984 0.38081 0.39118 0.39303 0.40018 0.40999 0.41821 0.42153 0.42849 0.44362 0.44980 0.45280 0.46395 0.47853 0.49040 0.50780 0.51405 0.52082 0.53256 0.55060 0.56387 0.58251 0.58546 0.59692 0.60564 0.61982 0.62505 0.63307 0.66336 0.67247 0.68345 0.69113 0.69958 0.72509 0.73952 0.77269 0.80711 0.81388 0.87131 0.87672 0.89737 0.91756 0.92783 0.93675 0.95179 0.96461 0.97224 0.98416 0.99031 1.00406 1.04521 1.05562 1.06696 1.09695 1.11462 1.12266 1.13953 1.16129 1.17247 1.18344 1.19588 1.20192 1.21822 1.25213 1.29752 1.32301 1.36303 1.38419 1.45432 1.47980 1.51764 1.53092 22.29443 22.46161 22.52318 22.53931 22.55133 22.57574 22.58816 22.61126 22.65412 22.66987 22.68310 22.69082 22.73393 22.76686 22.80067 31.52716 31.54250 31.56021 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 N N N 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 -0.456702 -0.176694 -0.013586 -0.522584 0.191468 0.094455 -0.459566 -0.083277 0.244576 -0.472742 0.182137 0.217522 -0.307098 -0.394274 -0.373069 -0.399041 -0.256819 -0.209011 0.242669 0.262031 0.226409 0.230563 0.228167 0.232359 0.370759 0.234880 0.236942 0.241901 0.237527 0.225351 0.224745 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 17 18 N N N C C C C C C C C C C C C C C C -0.085943 -0.176694 -0.013586 -0.017883 0.191468 0.094455 -0.002594 -0.083277 0.244576 -0.012216 0.182137 0.217522 -0.072218 -0.157332 -0.131168 -0.161514 -0.031468 0.015734 0.00000 8.75514948e-02 -5.35642345e-01 -2.90341738e-02 2.87638162e+02 8.27194893e+00 2.15703853e+02 -1.21729788e+00 5.67254875e-01 8.21388326e+01 -9.3169 -6.3727 -0.0002 0.0004 0.0006 5.3938 52.6889 86.0306 95.7080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.6775 86.0082 95.6974 101.3542 122.8211 161.4295 225.3078 253.1085 283.6831 295.0581 327.8424 361.3293 435.1279 463.9311 476.6323 554.9586 565.6477 567.2527 585.6443 620.6329 632.4531 665.5615 685.8864 755.0208 759.8092 777.5451 790.8876 804.2457 817.6778 828.7636 843.7000 864.0117 864.3763 870.6304 880.8553 916.2851 943.1269 949.6739 961.6632 978.5975 994.7889 1015.3465 1032.8571 1046.5225 1053.1917 1107.9599 1137.5229 1143.6111 1166.3694 1190.2073 1193.5904 1218.8472 1222.3159 1249.4521 1265.6398 1289.4456 1296.0672 1319.5115 1326.6151 1337.4674 1375.6733 1405.9187 1426.1796 1439.7023 1451.0096 1459.9944 1461.5035 1478.0610 1484.2651 1559.8224 1570.2729 1583.8722 1594.7149 1637.1429 2985.5821 3006.7918 3019.1065 3048.8361 3076.7680 3093.0203 3128.7396 3133.7779 3137.6051 3151.5718 3159.6833 3166.6150 3382.6774 3.6597 3.3109 4.7540 2.1572 3.8788 3.3851 4.8562 4.0114 5.1099 5.6921 4.3453 6.7932 3.1013 3.2830 5.7244 6.2272 3.5932 4.9634 3.6392 5.8669 4.1137 2.6458 6.0297 1.4837 2.8851 5.3321 2.2320 2.2156 1.5419 3.7328 1.4104 1.9059 3.2033 3.7376 1.8130 2.5671 1.3971 1.4009 4.2845 1.3130 4.4811 2.1025 3.2780 1.7492 2.0820 1.9262 1.6639 1.3620 1.1184 1.3473 1.1971 1.7075 2.1247 1.8359 1.5559 1.4948 1.4195 2.0346 2.3689 3.6702 5.0179 3.2638 2.5754 3.4265 1.2125 1.3654 2.0636 1.1222 3.5088 6.1733 7.6409 7.3707 7.0136 8.1160 1.0639 1.0654 1.0666 1.0967 1.0970 1.1030 1.0851 1.0877 1.0896 1.0953 1.0972 1.1003 1.0834 0.0060 0.0144 0.0257 0.0131 0.0345 0.0520 0.1452 0.1514 0.2423 0.2920 0.2752 0.5226 0.3460 0.4163 0.7662 1.1300 0.6774 0.9410 0.7354 1.3315 0.9695 0.6905 1.6713 0.4983 0.9813 1.8993 0.8226 0.8443 0.6074 1.5106 0.5915 0.8383 1.4101 1.6692 0.8288 1.2698 0.7322 0.7444 2.3345 0.7409 2.6128 1.2771 2.0603 1.1287 1.3607 1.3932 1.2685 1.0495 0.8964 1.1245 1.0048 1.4945 1.8703 1.6886 1.4685 1.4644 1.4049 2.0871 2.4563 3.8682 5.5950 3.8010 3.0863 4.1846 1.5041 1.7147 2.5970 1.4444 4.5544 8.8495 11.1006 10.8943 10.5090 12.8164 5.5875 5.6750 5.7282 6.0065 6.1186 6.2173 6.2582 6.2936 6.3202 6.4095 6.4539 6.5005 7.3043 1.8464 0.0120 3.4310 0.9363 0.0715 4.6306 2.6237 0.1048 2.5650 2.4359 0.9521 0.3021 9.8289 0.0290 3.1451 9.7115 2.7113 4.4376 0.1369 12.3443 4.5740 5.2847 0.9812 77.4681 23.3245 4.8779 7.0043 2.2166 111.9750 0.9467 16.9072 2.4715 1.7456 0.1340 1.4827 1.1434 3.0510 0.0390 35.7866 0.1283 1.8573 5.7137 1.9602 0.5929 0.4791 2.9449 61.7546 12.6584 1.1615 11.0627 1.8905 2.3675 10.6813 47.6008 52.2465 10.2852 16.4999 16.2625 27.9727 143.1880 13.6712 0.5558 15.1179 49.7794 18.4200 9.1370 37.1769 2.8968 79.2096 58.9518 0.7231 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