Gaussian 09 GINC-KIMIK2021 CBGUSER 000229280 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3s4;s1s5;s1s6;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14133.inp" -scrdir="/scratch/" chk=000229280.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229280 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 9 7 5 6 7 7 10 11 22 8 23 24 9 25 26 27 28 29 30 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.4407 1.4447 1.222 1.485 1.4911 1.4097 1.5345 1.5162 1.5161 1.1291 1.5392 1.1157 1.1129 1.5366 1.1165 1.1125 1.1043 1.1046 1.1047 1.1041 1.4028 1.4026 1.4012 1.4047 1.398 1.0874 1.3974 1.0953 1.3965 1.0941 1.3971 1.0875 1.3981 1.0888 1.398 1.0891 1.399 1.0893 1.3986 1.0885 1.0882 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 7 7 7 10 10 11 3 3 3 8 8 23 3 3 3 9 9 25 2 2 3 1 1 1 5 5 27 1 1 1 6 6 29 4 4 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 6 7 7 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 3 4 4 5 27 28 27 28 28 6 29 30 29 30 30 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 113.2414 112.1331 123.2122 117.7809 109.3038 112.6913 108.4778 110.3158 108.5937 107.3469 110.238 107.6908 110.8272 109.8902 111.1561 106.9216 110.5049 109.5966 107.8313 110.7085 110.7217 107.3821 118.9504 123.5432 117.4047 110.066 109.3241 102.2917 112.159 112.4028 110.1325 110.7976 102.0644 108.9975 112.3518 112.0789 110.0717 119.3298 120.8981 119.7699 122.0327 118.3824 119.5738 119.9387 120.4796 119.5769 120.0811 119.9244 119.988 120.017 119.7325 120.2505 120.0916 120.4029 119.5047 120.2428 119.7966 119.9603 120.306 119.6546 120.0394 120.22 119.7648 120.0151 120.2156 119.8183 119.9661 119.8111 120.1092 120.0794 119.7315 120.1537 120.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 10 10 11 11 22 22 7 7 11 11 22 22 7 7 10 10 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 5 27 28 6 29 30 8 23 24 8 23 24 9 25 26 9 25 26 2 4 2 4 2 3 2 3 2 3 12 14 12 14 12 14 13 15 13 15 13 15 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 58.6206 -64.9949 178.2805 -57.6564 -177.469 66.1238 54.4887 -65.3922 177.9792 -95.7029 144.4162 27.7876 -53.3068 -175.5755 67.8327 98.6536 -23.6151 -140.2069 160.5761 -22.9582 11.9393 -171.5951 -75.5563 108.1545 47.482 -128.8072 166.1975 -10.0916 -132.3147 48.2199 103.2456 -76.2198 -14.141 166.3936 -41.0426 140.1781 81.4291 -97.3502 -160.4163 20.8043 -55.8607 66.0875 -169.1718 62.6817 -175.37 -50.6294 -179.1598 -57.2115 67.5291 53.4934 166.9414 -68.5012 175.1075 -71.4445 53.1129 -65.9142 47.5339 172.0913 -179.6702 -0.4705 -0.1987 179.0011 179.7186 -0.3566 0.2555 -179.8197 -179.0307 1.8952 -0.2654 -179.3395 178.9629 -0.7144 0.1526 -179.5246 -0.0179 179.7818 -179.225 0.5748 0.2288 -179.761 179.3023 -0.6874 -0.0959 -179.9515 179.9797 0.1241 -0.0021 -179.9647 179.6781 -0.2845 0.178 179.9775 -179.6215 0.1781 -0.077 179.9242 179.9127 -0.0861 -0.121 -179.9206 179.7342 -0.0654 -0.0364 179.9625 179.9262 -0.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12226 LenP2D= 39334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.81D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00200 0.00481 0.00572 0.00689 0.00958 0.01480 0.01529 0.01579 0.01855 0.02020 0.02073 0.02082 0.02084 0.02094 0.02105 0.02109 0.02113 0.02115 0.02116 0.02117 0.02119 0.02121 0.02122 0.02132 0.02220 0.03247 0.03856 0.04246 0.04871 0.05045 0.05442 0.05693 0.05855 0.06217 0.06375 0.06493 0.06602 0.08704 0.08934 0.08965 0.09176 0.10883 0.11616 0.11731 0.13231 0.15846 0.15979 0.15987 0.15997 0.16000 0.16000 0.16003 0.16006 0.16019 0.16066 0.16444 0.16790 0.19273 0.19380 0.21962 0.21983 0.22005 0.22006 0.23412 0.23486 0.23659 0.24267 0.24923 0.25617 0.27465 0.28118 0.28658 0.30292 0.30759 0.31419 0.31732 0.32034 0.32134 0.32354 0.32392 0.32856 0.33167 0.33182 0.33228 0.33328 0.34194 0.34440 0.34772 0.34901 0.34941 0.34964 0.35000 0.35036 0.35073 0.35109 0.36020 0.37323 0.38233 0.41541 0.41617 0.41736 0.41823 0.42659 0.44356 0.45175 0.45451 0.45707 0.45832 0.45931 0.46042 0.46146 0.48272 0.83237 RFO step: Lambda=-7.34621449D-08. 1 2 0.00134631 0.00000078 0.00000151 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77816 2.78859 2.40150 2.79540 2.80260 2.63288 2.93508 2.91096 2.89907 2.09139 2.92263 2.09543 2.07887 2.90887 2.08366 2.09365 2.10037 2.08337 2.08273 2.09997 2.68088 2.68000 2.67786 2.67694 2.66855 2.07409 2.66672 2.06682 2.67080 2.07218 2.67170 2.07465 2.67308 2.07095 2.67392 2.07095 2.67124 2.07109 2.66972 2.07105 2.07051 2.07101 1.91863 1.97780 2.21949 2.08170 1.92886 1.94422 1.89019 1.96375 1.87917 1.85349 1.91489 1.90616 1.93760 1.90599 1.89909 1.89980 1.92150 1.88086 1.89855 1.94372 1.91153 1.90693 2.11335 2.12640 2.04334 1.94387 1.92103 1.84237 1.90963 1.93277 1.91329 1.93661 1.83990 1.91490 1.93883 1.91967 1.91241 2.08382 2.12695 2.07211 2.12505 2.08341 2.07473 2.10869 2.08470 2.08970 2.10145 2.08920 2.09249 2.10383 2.08666 2.09269 2.10930 2.08754 2.08633 2.09589 2.09225 2.09504 2.10167 2.08891 2.09260 2.10037 2.08904 2.09377 2.09280 2.09324 2.09714 2.08547 2.09816 2.09955 2.08640 2.09860 2.09818 1.03044 -1.09070 3.12916 -1.03076 -3.13128 1.09408 0.93607 -1.15249 3.03577 -2.10551 2.08911 -0.00581 -0.94406 -3.06709 1.15060 2.10619 -0.01684 -2.08234 2.99747 -0.12928 -0.03882 3.11762 -1.70610 1.42053 0.49046 -2.66610 2.52257 -0.63399 -2.61610 0.55252 1.48154 -1.63302 -0.55484 2.61379 -1.21480 1.92923 0.96234 -2.17682 3.01398 -0.12517 -0.97277 1.15500 -3.01732 1.11590 -3.03952 -0.92864 -3.09572 -0.96796 1.14292 0.97704 3.01779 -1.14501 3.06222 -1.18022 0.94017 -1.10975 0.93100 3.05139 -3.11688 0.00970 -0.00147 3.12511 3.11516 -0.02337 0.00043 -3.13810 -3.13838 0.01327 0.00079 -3.13075 3.13707 -0.00829 -0.00216 3.13566 0.00112 3.13957 -3.12542 0.01304 0.00157 -3.13767 3.13309 -0.00616 0.00096 -3.13880 3.13948 -0.00028 0.00116 -3.14116 -3.13666 0.00421 0.00029 3.14073 -3.13816 0.00228 -0.00258 3.13982 3.13666 -0.00412 -0.00132 3.14142 3.13843 -0.00200 0.00122 -3.14118 -3.13965 0.00114 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00008 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00019 -0.00016 -0.00005 -0.00011 -0.00008 0.00002 0.00013 0.00008 0.00015 0.00026 0.00021 0.00027 0.00036 0.00031 0.00038 -0.00003 0.00000 0.00008 0.00010 0.00004 0.00000 -0.00007 -0.00011 0.00013 0.00007 0.00024 0.00018 -0.00009 -0.00005 -0.00020 -0.00015 0.00000 -0.00003 -0.00003 -0.00006 -0.00011 -0.00010 -0.00005 -0.00004 -0.00002 0.00003 0.00002 0.00006 0.00003 0.00002 -0.00001 -0.00002 -0.00008 -0.00004 -0.00005 -0.00001 -0.00006 -0.00004 -0.00007 -0.00004 0.00009 0.00005 0.00005 0.00001 0.00010 0.00007 0.00011 0.00008 0.00004 0.00005 0.00002 -0.00005 0.00008 -0.00021 0.00015 0.00010 -0.00015 0.00000 0.00002 0.00000 0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00010 0.00009 -0.00004 0.00001 0.00007 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00009 -0.00008 0.00000 0.00007 0.00019 -0.00015 -0.00001 0.00002 -0.00011 0.00006 -0.00006 -0.00012 -0.00003 0.00010 0.00015 -0.00003 -0.00005 0.00004 -0.00005 0.00020 -0.00018 0.00004 0.00011 -0.00003 -0.00007 -0.00004 0.00001 -0.00005 0.00004 -0.00006 0.00009 -0.00008 0.00002 -0.00001 0.00003 0.00005 0.00000 0.00003 -0.00002 0.00000 -0.00010 0.00015 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00012 -0.00016 0.00000 0.00004 -0.00004 0.00004 -0.00005 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00006 -0.00009 -0.00018 0.00006 0.00007 0.00006 0.00029 0.00029 0.00042 0.00043 0.00042 0.00055 -0.00032 -0.00056 -0.00061 -0.00044 -0.00069 -0.00073 -0.00004 -0.00006 0.00011 0.00009 -0.00117 -0.00115 -0.00113 -0.00111 -0.00115 -0.00113 -0.00067 -0.00083 -0.00062 -0.00078 -0.00064 -0.00080 -0.00036 -0.00075 -0.00021 -0.00060 -0.00030 -0.00069 -0.00008 -0.00006 0.00004 -0.00021 -0.00019 -0.00009 -0.00010 -0.00008 0.00002 0.00008 0.00007 0.00012 0.00023 0.00022 0.00027 0.00029 0.00027 0.00033 0.00008 0.00005 0.00023 0.00020 0.00000 -0.00004 -0.00016 -0.00020 0.00007 -0.00021 0.00046 0.00018 0.00002 0.00006 -0.00036 -0.00032 -0.00009 -0.00005 -0.00006 -0.00002 -0.00027 -0.00019 0.00001 0.00009 -0.00005 0.00004 -0.00001 0.00007 0.00007 0.00005 0.00003 0.00001 -0.00012 0.00008 -0.00016 0.00004 -0.00003 0.00005 -0.00011 -0.00002 0.00019 -0.00001 0.00011 -0.00009 0.00013 0.00005 0.00015 0.00006 2.77820 2.78864 2.40152 2.79535 2.80268 2.63266 2.93523 2.91106 2.89891 2.09139 2.92265 2.09543 2.07891 2.90891 2.08364 2.09366 2.10035 2.08335 2.08273 2.09994 2.68078 2.68008 2.67783 2.67695 2.66863 2.07409 2.66672 2.06686 2.67077 2.07218 2.67168 2.07467 2.67304 2.07096 2.67395 2.07096 2.67131 2.07109 2.66974 2.07106 2.07052 2.07102 1.91872 1.97772 2.21948 2.08177 1.92905 1.94406 1.89018 1.96376 1.87907 1.85355 1.91484 1.90604 1.93757 1.90608 1.89923 1.89978 1.92145 1.88091 1.89850 1.94392 1.91134 1.90697 2.11346 2.12636 2.04327 1.94383 1.92104 1.84232 1.90967 1.93271 1.91338 1.93653 1.83991 1.91489 1.93886 1.91972 1.91242 2.08386 2.12692 2.07210 2.12495 2.08355 2.07468 2.10870 2.08474 2.08965 2.10150 2.08932 2.09233 2.10383 2.08670 2.09265 2.10934 2.08750 2.08634 2.09590 2.09220 2.09508 2.10167 2.08889 2.09262 2.10037 2.08908 2.09373 2.09279 2.09322 2.09717 2.08546 2.09819 2.09953 2.08638 2.09859 2.09821 1.03039 -1.09080 3.12897 -1.03070 -3.13122 1.09414 0.93637 -1.15221 3.03619 -2.10508 2.08953 -0.00525 -0.94438 -3.06765 1.14999 2.10575 -0.01753 -2.08307 2.99743 -0.12933 -0.03871 3.11771 -1.70727 1.41937 0.48934 -2.66720 2.52142 -0.63512 -2.61677 0.55170 1.48092 -1.63380 -0.55547 2.61300 -1.21515 1.92848 0.96212 -2.17743 3.01369 -0.12586 -0.97285 1.15494 -3.01727 1.11570 -3.03970 -0.92873 -3.09582 -0.96803 1.14294 0.97712 3.01786 -1.14489 3.06245 -1.18000 0.94044 -1.10946 0.93128 3.05172 -3.11680 0.00975 -0.00124 3.12531 3.11516 -0.02341 0.00027 -3.13830 -3.13831 0.01306 0.00125 -3.13056 3.13709 -0.00824 -0.00252 3.13534 0.00102 3.13952 -3.12548 0.01302 0.00131 -3.13787 3.13310 -0.00607 0.00092 -3.13876 3.13947 -0.00021 0.00123 -3.14111 -3.13663 0.00422 0.00017 3.14081 -3.13832 0.00232 -0.00261 3.13987 3.13656 -0.00415 -0.00114 3.14141 3.13854 -0.00210 0.00135 -3.14113 -3.13950 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.005238 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268914e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 9 7 5 6 7 7 10 11 22 8 23 24 9 25 26 27 28 29 30 12 14 13 15 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 1.4701 1.4757 1.2708 1.4793 1.4831 1.3933 1.5532 1.5404 1.5341 1.1067 1.5466 1.1089 1.1001 1.5393 1.1026 1.1079 1.1115 1.1025 1.1021 1.1113 1.4187 1.4182 1.4171 1.4166 1.4121 1.0976 1.4112 1.0937 1.4133 1.0965 1.4138 1.0979 1.4145 1.0959 1.415 1.0959 1.4136 1.096 1.4128 1.096 1.0957 1.0959 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 5 5 6 7 7 7 10 10 11 3 3 3 8 8 23 3 3 3 9 9 25 2 2 3 1 1 1 5 5 27 1 1 1 6 6 29 4 4 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 6 7 7 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 3 4 4 5 27 28 27 28 28 6 29 30 29 30 30 12 14 14 13 15 15 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 109.9295 113.3195 127.1672 119.2728 110.5155 111.3955 108.2997 112.5143 107.6687 106.197 109.7153 109.2148 111.0166 109.2051 108.8096 108.8507 110.0939 107.7655 108.7789 111.3667 109.5224 109.259 121.086 121.8335 117.0748 111.3753 110.0669 105.56 109.4138 110.7396 109.6232 110.9597 105.4184 109.7158 111.0867 109.9892 109.5733 119.3942 121.8651 118.723 121.7561 119.3705 118.8732 120.8192 119.4444 119.7308 120.4045 119.7023 119.8907 120.5406 119.5567 119.9025 120.8541 119.6074 119.5381 120.0858 119.8771 120.0369 120.4171 119.6855 119.8973 120.3426 119.6929 119.9644 119.9087 119.9338 120.1575 119.4888 120.2158 120.2953 119.5422 120.2406 120.2171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 10 10 11 11 22 22 7 7 11 11 22 22 7 7 10 10 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 5 27 28 6 29 30 8 23 24 8 23 24 9 25 26 9 25 26 2 4 2 4 2 3 2 3 2 3 12 14 12 14 12 14 13 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0.1306 -0.1478 179.8984 179.7176 -0.2362 -0.0759 179.9903 179.819 -0.1148 0.0698 -179.9765 -179.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 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3.857640 6.485149 6.981053 4.767148 7.873886 8.270946 4.857851 2.461658 5.231020 2.826043 5.829430 1.413801 6.426486 2.443217 6.921867 0.000000 6.522397 5.806055 5.585630 4.387979 5.390780 6.708543 5.167019 5.328617 6.626357 2.848066 5.154692 2.449027 5.270684 2.452370 6.210585 1.414535 6.388556 1.413558 7.187653 0.000000 9.294536 4.983188 6.443079 4.378589 7.229586 7.446311 5.161194 8.505389 8.679200 5.176177 2.844737 5.682310 2.452640 5.865782 2.446742 6.724733 1.414975 6.879495 1.412753 7.267796 0.000000 5.078915 3.275291 2.639694 1.106715 2.679023 4.084761 2.171780 4.023225 5.042205 2.152336 2.127330 2.653745 3.438419 3.412908 2.547430 4.044211 4.578933 4.578040 3.958890 4.835040 4.791659 0.000000 2.774828 4.349478 2.120718 3.706948 1.108853 2.775574 3.270338 2.179392 3.329302 4.334488 5.014355 4.841311 6.166071 5.033505 5.394890 5.871776 7.387922 6.031558 6.761615 6.404399 7.651075 3.142150 0.000000 3.427290 3.973294 2.136739 2.532151 1.100088 3.427360 2.716810 2.167778 3.869743 2.724621 3.991477 3.065820 5.104945 3.572560 4.572696 4.080078 6.397611 4.473269 5.985736 4.690955 6.775498 2.029295 1.796668 0.000000 3.445268 2.263498 2.100761 4.053874 3.402535 1.102626 2.506295 3.862025 2.195910 4.822347 4.887799 6.096752 5.289014 4.725170 5.755131 7.070354 6.411909 5.927454 6.806867 7.002225 7.098174 4.465655 3.767604 4.222643 0.000000 2.765851 3.539122 2.117750 4.488966 2.768599 1.107914 3.190737 3.314604 2.176412 5.360640 5.512432 6.384798 6.289934 5.600582 6.086335 7.429962 7.426692 6.767743 7.259733 7.602257 7.863408 4.456620 2.608682 3.783021 1.802534 0.000000 2.125558 4.468600 2.773316 4.028509 2.184042 3.298183 3.593092 1.111471 2.687065 3.580732 5.533458 4.141728 6.211686 3.440256 6.515000 4.531597 7.619675 3.899747 7.873463 4.425841 8.358961 4.120414 3.095372 2.470141 4.076748 4.000678 0.000000 2.060655 5.609766 3.433045 4.893795 2.194307 3.866825 4.566794 1.102472 3.338695 4.715669 6.416124 4.962065 7.365476 4.980535 7.102011 5.436837 8.730518 5.453737 8.513332 5.670778 9.244487 4.569899 2.482816 2.551129 4.896634 4.103697 1.809378 0.000000 2.063263 4.627622 3.437982 5.837732 3.876657 2.192014 4.480930 3.335822 1.102133 6.160069 7.031252 7.208696 7.528091 5.859563 7.934617 7.890518 8.780621 6.679739 9.136415 7.657085 9.519673 6.055225 4.119483 4.903220 2.602310 2.486694 3.670428 4.113662 0.000000 2.125764 3.733228 2.779849 4.728924 3.306845 2.184918 3.530792 2.684772 1.111258 4.723548 5.970307 5.801299 6.331562 4.194819 7.073718 6.345109 7.657853 4.917974 8.287144 5.962826 8.546668 5.149468 4.012924 4.084277 2.503399 3.097510 2.478857 3.669654 1.808372 0.000000 6.354333 5.163351 4.588743 2.741633 4.162483 6.060345 4.148101 4.977968 6.607028 2.179008 3.362639 1.097559 4.285688 3.435935 3.737098 2.176244 5.287331 3.915750 4.856767 3.441562 5.534301 2.439846 4.777880 3.106716 6.508703 6.576038 4.725021 5.204037 7.700436 6.462698 0.000000 6.988882 2.802781 4.506824 2.789061 5.460554 5.410761 3.156820 6.285425 6.237650 2.954872 2.177196 4.022282 1.093716 2.895275 3.432737 4.821839 2.173920 3.928364 3.919721 4.787341 3.441645 3.828581 6.274191 5.159745 5.012733 6.225022 5.819881 7.180203 7.111766 5.772378 4.551640 0.000000 4.967555 2.686571 3.335119 2.795003 4.065764 4.106650 2.597016 4.305637 4.340244 2.178972 3.561457 3.435871 3.430362 1.096548 4.955588 3.920403 4.754452 2.178332 5.955028 3.444085 5.875211 3.761328 5.111955 3.947995 3.989280 5.143347 3.574595 5.224527 5.274812 3.621452 4.343585 2.628139 0.000000 7.122245 4.368615 4.477106 2.738245 4.727068 5.711750 3.739078 6.194737 6.952070 3.921449 2.179146 4.171355 3.436064 5.178673 1.097856 5.536706 3.913221 6.330435 2.175902 6.486877 3.438629 2.272473 4.846951 4.176128 5.857440 5.855182 6.380794 6.688883 7.859319 7.142890 3.585891 4.342036 5.446294 0.000000 7.330442 6.811146 6.261652 4.731383 5.716346 7.601337 5.916832 5.921844 7.713919 3.451273 5.383820 2.176451 5.857813 3.919748 6.006432 1.095901 6.823196 3.437819 6.954099 2.180326 7.324133 4.737189 6.503592 4.736204 8.062451 8.290194 5.312190 5.975445 8.797774 7.305081 2.502391 5.769521 5.016291 6.031085 0.000000 9.332352 4.739565 6.653214 4.750386 7.636859 7.495384 5.260605 8.646770 8.518537 5.150304 3.444130 5.890370 2.173518 5.301802 3.911271 6.660918 1.095902 6.144584 3.436940 6.778886 2.179222 5.555928 8.290602 7.278168 6.959754 8.149862 8.268219 9.512284 9.316389 8.136209 6.138871 2.498963 5.107681 5.009108 7.410921 0.000000 6.175940 5.188616 5.413912 4.760349 5.652099 6.161939 4.953981 5.377416 5.896311 3.448154 5.504698 3.914233 5.255445 2.175596 6.826835 3.437552 6.408909 1.095971 7.754600 2.178727 7.576204 5.534916 6.759110 5.330877 6.211453 7.211667 4.329255 6.002857 6.783834 4.977014 5.011695 4.402780 2.502878 7.289733 4.345961 6.570195 0.000000 9.437122 5.810208 6.638005 4.726034 7.135160 7.720318 5.634710 8.585454 9.059618 5.764545 3.451352 5.997372 3.921980 6.827674 2.178601 7.199309 3.439100 7.904238 1.095953 8.073761 2.180061 4.627841 7.274396 6.621459 7.595895 7.875401 8.676848 9.151080 9.903632 9.164748 5.465023 5.015659 6.994367 2.501935 7.619700 4.346292 8.775696 0.000000 7.262934 6.830079 6.593588 5.483592 6.334334 7.652270 6.229253 6.103419 7.429333 3.943734 6.212774 3.442766 6.247770 3.445907 7.248377 2.182053 7.294790 2.182024 8.171823 1.095668 8.194688 5.908542 7.341057 5.651328 7.954099 8.561240 5.149123 6.348061 8.420792 6.706037 4.347036 5.717979 4.349491 7.528186 2.514501 7.598995 2.513674 9.044314 0.000000 10.366827 5.961841 7.505225 5.474505 8.311544 8.458903 6.221988 9.597775 9.715632 6.237718 3.940666 6.687788 3.445514 6.882315 3.441636 7.668095 2.182935 7.837408 2.180682 8.199660 1.095932 5.863959 8.702604 7.859991 8.056698 8.847375 9.450355 10.336727 10.526624 9.579478 6.510804 4.346187 6.872737 4.345121 8.212828 2.513176 8.493089 2.514896 9.080183 0.000000 0.4208951 0.2302548 0.1765041 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12158 LenP2D= 39049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.970341743873 -900.960946854456 0.009394889416 -901.167530868560 -0.206584014104 -901.236005854026 -0.068474985465 -901.296386774240 -0.060380920214 -901.299709608645 -0.003322834405 -901.300089033098 -0.000379424453 -901.300256578070 -0.000167544972 -901.300263657135 -0.000007079065 -901.300319469568 -0.000055812432 -901.300319874347 -0.000000404779 -901.300319886810 -0.000000012463 -901.300320130055 -0.000000243245 -901.300320159842 -0.000000029787 -901.300320161087 -0.000000001245 -901.300320161293 -0.000000000206 -901.300320161354 -0.000000000061 -901.300320161 17 8.975804879130e+02 -5.394035083243e+03 1.947643035553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70424863e-01 1.95330681e-01 -8.12854314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019559050 -0.002813168 -0.005909607 0.013448554 -0.000528228 0.068463458 -0.003099634 0.012867063 -0.003435847 -0.007121061 -0.008681714 -0.014751316 0.005134768 -0.006710802 -0.009629607 0.005746974 -0.011683896 0.008981192 -0.018369274 -0.010826096 -0.058050778 -0.003182020 0.000370513 -0.009364867 -0.005846751 -0.004614958 0.004462142 -0.003594042 -0.004291403 -0.004474970 -0.006250453 -0.003298274 -0.002724861 -0.000449879 0.000210020 -0.002673038 -0.002884353 0.002820184 0.013377866 0.001934303 -0.004237990 0.010191189 -0.001074998 0.000203810 -0.002311529 -0.000300423 0.006312728 -0.009120996 0.003401736 -0.001093031 0.007672330 0.000305093 0.003699237 0.008701714 0.006479743 -0.001009716 -0.008405033 -0.000738703 0.010746020 0.001017101 0.010016647 -0.003143797 0.001024229 0.008265511 0.005576214 0.015322451 -0.000557037 0.005084765 0.002096202 -0.008446222 -0.002198214 0.004330275 -0.000935620 0.003575129 -0.009039644 -0.000716161 0.004535221 -0.000255435 0.006059975 0.003693107 -0.000694147 0.006834203 0.002227968 -0.002947153 0.005154752 -0.001237026 0.006142316 0.004338652 0.001207572 0.004804023 -0.000385907 -0.003648107 -0.005567209 0.001009523 -0.000973732 -0.002441009 -0.000769246 0.000080323 0.000057363 -0.003455788 0.000771954 -0.005587725 -0.000382277 0.003053337 -0.003959906 0.001846113 -0.000654689 0.004254312 0.000064192 0.001948528 0.003977681 0.003082589 -0.000892566 -0.004158407 -0.000366567 0.005225522 0.000258394 0.005362139 -0.001671809 0.000368845 0.068463458 0.010146086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.315925670531 -901.316022996126 -0.000097325596 -901.316022471265 0.000000524862 -901.316273923574 -0.000251452309 -901.316272118368 0.000001805206 -901.316274763167 -0.000002644800 -901.316274821273 -0.000000058106 -901.316274842695 -0.000000021422 -901.316274844349 -0.000000001653 -901.316274844598 -0.000000000249 -901.316274844614 -0.000000000016 -901.316274844649 -0.000000000035 -901.316274845 12 8.967284261975e+02 -5.356433797132e+03 1.929353881647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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0.08099 0.31337 0.02375 0.17878 -0.66031 0.17086 0.13137 0.14127 0.85211 -0.11274 -0.06357 -0.21867 -0.12402 -0.30925 -0.20013 0.17481 -0.45612 0.17894 -0.20827 0.14573 -1.07660 0.12517 -0.69747 -1.64514 1.00870 0.18563 1.40366 -0.45658 -0.90692 -0.80533 1.66645 1.00014 2.10190 0.07483 1.58561 -0.18196 0.19522 0.10396 -0.21006 -1.95089 -0.35984 0.03014 -0.08178 -0.05694 -0.08040 0.02851 0.05897 0.02642 -0.03517 -0.03660 -0.01176 -0.08151 0.01449 0.00042 -0.01246 0.03442 -0.01061 0.04041 -0.07039 0.03314 -0.03447 0.00728 0.00274 -0.00846 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85934 0.95066 0.90057 1.12490 1.21507 1.06009 0.37204 0.37752 0.24937 1.13251 0.85918 0.97010 0.86776 1.27236 1.07159 1.03614 0.43072 0.37548 0.25298 1.15921 0.83106 0.82022 0.70080 0.96776 1.09603 1.00840 0.09594 0.31493 0.15045 1.17424 0.81385 0.71164 0.77015 0.87533 0.86645 0.91632 0.12832 0.07110 0.20422 1.17429 0.81421 0.73429 0.63245 0.90412 0.91611 0.82661 0.09861 0.15810 0.11605 1.17428 0.81421 0.73328 0.62126 0.85371 0.87527 0.92189 0.06910 0.12602 0.17774 1.17456 0.81395 0.78596 0.28356 0.84550 0.78206 0.84371 0.05238 0.15334 0.05940 1.17441 0.81417 0.74591 0.60429 0.82590 0.85776 0.90282 0.09731 0.11604 0.15763 1.17441 0.81416 0.74617 0.60405 0.89461 0.91123 0.78002 0.13657 0.15150 0.09046 1.17442 0.81388 0.75380 0.41027 0.78101 0.88139 0.90947 0.16673 -0.15001 -0.22041 1.17440 0.81388 0.75330 0.40444 0.86594 0.80754 0.90226 -0.12856 0.09632 -0.20943 1.17439 0.81403 0.75061 0.55661 0.77888 0.91943 0.91532 0.23660 0.07140 0.20861 1.17439 0.81397 0.75538 0.55101 0.90660 0.80180 0.90157 0.03659 0.22717 0.16014 1.17437 0.81401 0.75072 0.56697 0.77405 0.92942 0.91460 0.23687 0.03948 0.18355 1.17439 0.81402 0.75154 0.55121 0.90754 0.80353 0.90100 0.11992 0.21974 0.21853 1.17442 0.81413 0.75552 0.52802 0.76650 0.92141 0.91507 0.22713 0.04543 0.07741 1.17441 0.81412 0.75478 0.52675 0.90416 0.79473 0.90641 0.04449 0.18174 0.13957 1.17441 0.81412 0.75434 0.53633 0.76669 0.91788 0.91953 0.23911 0.00294 0.11638 1.17441 0.81415 0.75448 0.52259 0.90148 0.80249 0.90157 0.04676 0.22483 0.08628 1.17442 0.81416 0.75484 0.54127 0.76884 0.93761 0.89633 0.22429 0.13930 -0.00604 1.17442 0.81417 0.75509 0.53629 0.91921 0.79586 0.88678 0.15093 0.19415 0.01705 0.51478 0.27071 0.51163 0.25741 0.51479 0.24571 0.50296 0.23182 0.51155 0.26180 0.51113 0.28148 0.51500 0.26365 0.51488 0.26129 0.51212 0.28656 0.51606 0.24909 0.51619 0.24111 0.51400 0.22257 0.51747 0.26202 0.51591 0.25748 0.51627 0.26108 0.51593 0.25553 0.51652 0.26069 0.51567 0.25379 0.51617 0.25797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.241980 -0.268822 -0.144793 -0.531618 -0.374842 -0.366765 0.205581 -0.296237 -0.303166 0.479445 0.519909 -0.425866 -0.328625 -0.384043 -0.461421 -0.225045 -0.241162 -0.241738 -0.229028 -0.245017 -0.243960 0.214503 0.230960 0.239498 0.265226 0.226653 0.207392 0.221344 0.223831 0.201317 0.234846 0.242702 0.263430 0.220506 0.226616 0.222645 0.228536 0.222788 0.230539 0.225862 0.00000 -2.58989363e-01 6.02383709e-01 -8.82414754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6583 1.5311 -2.2429 2.7943 -128.8011 -119.0263 -114.8951 -0.3516 -2.7021 4.7427 -7.8936 1.8812 6.0124 -0.3516 -2.7021 4.7427 124.8062 48.3183 -3.0388 -12.5204 -30.8272 25.9973 0.2871 12.6275 -8.5399 11.9831 -5441.0745 -2427.2873 -849.4844 -49.3955 25.5528 136.9368 87.7195 44.3536 102.5673 -1265.4450 -905.3297 -548.4723 4.3194 -50.0656 32.8874 0 -901.3162748 3.915E-9 2.486E-5 -5.8687021,1.3986517,4.4700504,-0.2614313,-2.0089756,3.5260782 C01 [X(C18H19N1O2)] -0.2589894 0.6023837 -0.8824148 @ 0.000001490 0.000002864 -0.000011934 0.000033769 -0.000007934 0.000013802 0.000097068 0.000047610 -0.000014166 0.000048971 -0.000021489 -0.000000107 -0.000028210 0.000000838 0.000004805 -0.000003513 -0.000015974 0.000035597 -0.000104193 -0.000037332 -0.000004411 0.000003537 0.000032014 0.000006911 -0.000010595 -0.000005597 0.000017940 0.000040873 0.000057053 -0.000082622 -0.000047731 0.000028275 -0.000028758 -0.000016759 -0.000066124 0.000034286 -0.000038108 -0.000037044 -0.000022993 -0.000013387 0.000022939 0.000037294 0.000028772 -0.000015169 0.000016505 -0.000007696 0.000047729 0.000031735 -0.000007636 0.000020514 0.000011729 -0.000013689 -0.000051072 0.000028005 -0.000006291 0.000002855 -0.000013301 0.000028415 0.000017723 -0.000039615 0.000012553 -0.000008337 -0.000007979 0.000003445 0.000006275 0.000004752 0.000010063 -0.000006475 0.000001275 0.000018118 -0.000000287 -0.000005498 0.000005204 -0.000008046 -0.000017936 -0.000014593 0.000009591 -0.000008136 -0.000002022 -0.000004083 0.000003024 0.000003897 -0.000007759 -0.000001012 -0.000001426 -0.000000740 0.000003255 -0.000005515 -0.000006404 -0.000007408 -0.000001177 0.000007276 -0.000005820 0.000010490 0.000000193 0.000020520 -0.000010750 -0.000000154 0.000000190 -0.000008323 -0.000003198 -0.000004503 0.000002643 -0.000001451 -0.000002596 -0.000002726 -0.000001285 0.000002195 0.000001242 0.000005697 0.000004256 -0.000003903 -0.000002131 -0.000006918 -0.000003325 0.000001268 0.000008048 0.000001018 -0.000002630 -0.000000408 262.19809999999984 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3s4;s1s5;s1s6;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229280 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3s4;s1s5;s1s6;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14985.inp" -scrdir="/scratch/" chk=000229280-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 000229280 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000064 0.097556 0.027367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.0352311299 248 580 248 75 75 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3s4;s1s5;s1s6;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851758 0.000000 2.886269 2.320460 0.000000 5.116238 2.471745 2.514642 0.000000 2.492120 3.711471 1.479263 3.005365 0.000000 2.484374 2.782560 1.483071 3.891808 2.474798 0.000000 4.170998 1.270818 1.393260 1.553179 2.572871 2.482214 0.000000 1.470140 4.578673 2.474615 4.160629 1.546588 2.884657 3.616760 0.000000 1.475658 3.879895 2.477419 4.820122 2.894581 1.539310 3.551442 2.412019 0.000000 5.219378 3.362043 3.243778 1.540414 3.396933 4.583493 2.542090 4.075144 5.079765 0.000000 6.548320 2.868975 3.778378 1.534120 4.454929 4.986147 2.550367 5.676703 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3.857640 6.485149 6.981054 4.767148 7.873886 8.270946 4.857851 2.461658 5.231020 2.826043 5.829430 1.413801 6.426486 2.443217 6.921867 0.000000 6.522397 5.806055 5.585630 4.387979 5.390780 6.708544 5.167018 5.328617 6.626357 2.848067 5.154692 2.449026 5.270684 2.452370 6.210585 1.414534 6.388556 1.413558 7.187653 0.000000 9.294536 4.983189 6.443080 4.378589 7.229586 7.446312 5.161194 8.505389 8.679200 5.176176 2.844737 5.682310 2.452640 5.865781 2.446741 6.724732 1.414976 6.879495 1.412753 7.267796 0.000000 5.078914 3.275292 2.639695 1.106715 2.679022 4.084761 2.171780 4.023225 5.042205 2.152335 2.127330 2.653745 3.438419 3.412908 2.547431 4.044210 4.578933 4.578041 3.958890 4.835040 4.791660 0.000000 2.774827 4.349478 2.120718 3.706948 1.108853 2.775573 3.270338 2.179391 3.329302 4.334488 5.014356 4.841311 6.166071 5.033505 5.394890 5.871776 7.387922 6.031559 6.761615 6.404399 7.651075 3.142150 0.000000 3.427290 3.973294 2.136739 2.532151 1.100088 3.427360 2.716811 2.167778 3.869743 2.724621 3.991477 3.065820 5.104945 3.572560 4.572697 4.080078 6.397611 4.473269 5.985736 4.690955 6.775499 2.029295 1.796668 0.000000 3.445268 2.263498 2.100761 4.053873 3.402535 1.102627 2.506295 3.862025 2.195910 4.822346 4.887798 6.096752 5.289014 4.725169 5.755131 7.070353 6.411909 5.927454 6.806867 7.002225 7.098174 4.465655 3.767604 4.222643 0.000000 2.765850 3.539122 2.117751 4.488966 2.768598 1.107914 3.190738 3.314603 2.176412 5.360640 5.512432 6.384798 6.289934 5.600582 6.086336 7.429962 7.426693 6.767744 7.259733 7.602258 7.863409 4.456621 2.608682 3.783022 1.802535 0.000000 2.125558 4.468600 2.773315 4.028508 2.184042 3.298183 3.593092 1.111470 2.687065 3.580732 5.533458 4.141728 6.211685 3.440256 6.515000 4.531597 7.619675 3.899747 7.873463 4.425841 8.358961 4.120413 3.095371 2.470141 4.076748 4.000678 0.000000 2.060655 5.609766 3.433045 4.893795 2.194307 3.866825 4.566794 1.102472 3.338695 4.715669 6.416124 4.962065 7.365476 4.980536 7.102011 5.436837 8.730518 5.453737 8.513331 5.670778 9.244487 4.569898 2.482816 2.551129 4.896635 4.103697 1.809378 0.000000 2.063264 4.627621 3.437981 5.837732 3.876656 2.192013 4.480930 3.335822 1.102133 6.160068 7.031252 7.208696 7.528090 5.859562 7.934617 7.890517 8.780620 6.679739 9.136415 7.657085 9.519673 6.055224 4.119483 4.903220 2.602310 2.486693 3.670427 4.113662 0.000000 2.125764 3.733228 2.779849 4.728924 3.306844 2.184918 3.530792 2.684771 1.111258 4.723548 5.970307 5.801299 6.331562 4.194819 7.073718 6.345109 7.657853 4.917974 8.287144 5.962826 8.546669 5.149468 4.012924 4.084276 2.503399 3.097510 2.478857 3.669653 1.808372 0.000000 6.354334 5.163351 4.588744 2.741634 4.162483 6.060346 4.148102 4.977969 6.607029 2.179008 3.362639 1.097558 4.285688 3.435935 3.737098 2.176244 5.287331 3.915750 4.856767 3.441561 5.534301 2.439846 4.777881 3.106716 6.508704 6.576038 4.725021 5.204037 7.700436 6.462698 0.000000 6.988882 2.802781 4.506825 2.789061 5.460554 5.410761 3.156820 6.285425 6.237650 2.954871 2.177196 4.022282 1.093716 2.895275 3.432737 4.821839 2.173920 3.928364 3.919722 4.787341 3.441646 3.828581 6.274192 5.159746 5.012733 6.225023 5.819881 7.180203 7.111765 5.772379 4.551640 0.000000 4.967555 2.686570 3.335119 2.795003 4.065764 4.106650 2.597016 4.305637 4.340244 2.178972 3.561457 3.435871 3.430362 1.096548 4.955588 3.920402 4.754452 2.178332 5.955028 3.444086 5.875211 3.761328 5.111955 3.947995 3.989280 5.143347 3.574596 5.224527 5.274811 3.621452 4.343585 2.628138 0.000000 7.122244 4.368614 4.477105 2.738245 4.727068 5.711750 3.739078 6.194736 6.952070 3.921449 2.179146 4.171354 3.436063 5.178673 1.097857 5.536705 3.913221 6.330435 2.175902 6.486877 3.438629 2.272473 4.846951 4.176129 5.857440 5.855182 6.380793 6.688883 7.859319 7.142889 3.585891 4.342036 5.446293 0.000000 7.330442 6.811146 6.261652 4.731383 5.716346 7.601337 5.916832 5.921845 7.713919 3.451273 5.383820 2.176451 5.857813 3.919749 6.006432 1.095901 6.823196 3.437819 6.954099 2.180326 7.324133 4.737188 6.503592 4.736204 8.062451 8.290194 5.312190 5.975445 8.797774 7.305082 2.502390 5.769521 5.016291 6.031085 0.000000 9.332351 4.739565 6.653215 4.750386 7.636859 7.495385 5.260605 8.646770 8.518537 5.150304 3.444130 5.890370 2.173518 5.301801 3.911271 6.660918 1.095902 6.144584 3.436940 6.778887 2.179223 5.555929 8.290602 7.278169 6.959754 8.149862 8.268219 9.512284 9.316389 8.136210 6.138872 2.498963 5.107681 5.009108 7.410922 0.000000 6.175940 5.188617 5.413912 4.760349 5.652099 6.161940 4.953981 5.377417 5.896312 3.448155 5.504699 3.914233 5.255445 2.175596 6.826836 3.437552 6.408908 1.095971 7.754601 2.178727 7.576204 5.534916 6.759110 5.330878 6.211453 7.211668 4.329256 6.002857 6.783834 4.977015 5.011695 4.402780 2.502878 7.289733 4.345961 6.570195 0.000000 9.437122 5.810208 6.638005 4.726034 7.135160 7.720319 5.634710 8.585454 9.059619 5.764544 3.451352 5.997372 3.921980 6.827674 2.178601 7.199309 3.439100 7.904238 1.095953 8.073760 2.180060 4.627841 7.274396 6.621460 7.595895 7.875402 8.676848 9.151080 9.903632 9.164748 5.465023 5.015660 6.994366 2.501936 7.619700 4.346292 8.775696 0.000000 7.262934 6.830079 6.593588 5.483593 6.334334 7.652270 6.229253 6.103419 7.429333 3.943735 6.212775 3.442766 6.247770 3.445908 7.248378 2.182053 7.294790 2.182024 8.171823 1.095668 8.194689 5.908542 7.341056 5.651328 7.954099 8.561240 5.149123 6.348061 8.420792 6.706037 4.347036 5.717979 4.349492 7.528186 2.514501 7.598996 2.513674 9.044314 0.000000 10.366827 5.961841 7.505226 5.474505 8.311544 8.458904 6.221988 9.597775 9.715632 6.237718 3.940666 6.687788 3.445514 6.882315 3.441636 7.668095 2.182935 7.837408 2.180682 8.199660 1.095932 5.863960 8.702605 7.859992 8.056698 8.847375 9.450355 10.336728 10.526624 9.579479 6.510804 4.346187 6.872736 4.345121 8.212828 2.513176 8.493089 2.514897 9.080183 0.000000 C18H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,5,6,8,9,10,11,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,20.1/rA:40OO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s2s3s4;s1s5;s1s6;s4;s4;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s5;s6;s6;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4208951 0.2302548 0.1765041 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= 13530 NPrTT= 69133 LenC2= 12158 LenP2D= 39049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 240 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.992214944989 -900.912246105370 0.079968839619 -901.175168353611 -0.262922248241 -901.230365779970 -0.055197426359 -901.310055021559 -0.079689241588 -901.315220123443 -0.005165101885 -901.315922978642 -0.000702855198 -901.316154579631 -0.000231600990 -901.316164269097 -0.000009689466 -901.316200825208 -0.000036556112 -901.316201091045 -0.000000265836 -901.316201184309 -0.000000093264 -901.316201349252 -0.000000164943 -901.316201400176 -0.000000050924 -901.316201400462 -0.000000000286 -901.316201400516 -0.000000000054 -901.316201400573 -0.000000000057 -901.316201401 17 8.967288758175e+02 -5.356434418080e+03 1.929354109732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409907. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.53D+02 7.14D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 9.35D+01 1.33D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 3.13D-01 4.84D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.18D-05 7.82D-04. 85 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.81D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.94D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.43D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.607 18.522 191.898 -2.542 -4.020 180.844 350.191 40.178 325.595 0.887 -9.724 401.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4127.300S Fri Jan 5 18:30:13 2018 -18.76948 -18.73139 -14.03835 -10.00094 -9.95227 -9.94939 -9.94770 -9.93413 -9.92893 -9.92639 -9.91353 -9.91305 -9.91250 -9.91231 -9.91195 -9.90913 -9.90150 -9.90073 -9.89974 -9.89818 -9.89525 -0.95088 -0.93967 -0.85621 -0.78964 -0.77083 -0.72810 -0.71391 -0.68082 -0.67365 -0.66726 -0.66593 -0.62626 -0.60140 -0.56456 -0.55445 -0.54348 -0.53712 -0.52115 -0.49691 -0.47127 -0.46146 -0.44601 -0.43572 -0.43227 -0.43012 -0.41888 -0.41114 -0.40168 -0.39783 -0.39559 -0.38023 -0.37615 -0.37223 -0.36905 -0.36582 -0.36090 -0.34664 -0.33270 -0.32922 -0.32641 -0.32118 -0.31519 -0.30748 -0.30353 -0.29586 -0.28893 -0.27107 -0.23307 -0.23251 -0.22756 -0.22083 -0.21152 -0.20122 -0.19680 -0.04837 -0.04768 -0.03399 -0.02782 -0.02028 0.04341 0.06629 0.07331 0.08841 0.08986 0.09262 0.09900 0.10502 0.10879 0.11220 0.11613 0.12750 0.12905 0.13151 0.13709 0.13966 0.14252 0.14586 0.15088 0.15574 0.16538 0.16826 0.17031 0.17990 0.18305 0.19393 0.19604 0.19888 0.20412 0.21561 0.21950 0.22034 0.23166 0.24413 0.24838 0.25352 0.26569 0.27213 0.27498 0.27652 0.28223 0.28753 0.29049 0.29658 0.31376 0.31545 0.32108 0.32543 0.33014 0.33571 0.34229 0.34601 0.35087 0.35512 0.35898 0.36054 0.36266 0.36678 0.37615 0.38723 0.38836 0.39737 0.40127 0.40478 0.40828 0.41140 0.42183 0.42527 0.43011 0.43594 0.44522 0.45015 0.45545 0.46378 0.47008 0.47996 0.49401 0.50031 0.50432 0.50957 0.52428 0.53651 0.54724 0.56629 0.57442 0.59170 0.60454 0.62048 0.62512 0.62625 0.63404 0.64115 0.67623 0.67915 0.68300 0.69841 0.70414 0.71757 0.72838 0.74432 0.76522 0.80453 0.84598 0.85245 0.87770 0.88162 0.89334 0.90117 0.91746 0.92107 0.92470 0.93102 0.94782 0.95799 0.98128 0.98411 0.99482 1.00347 1.01463 1.02918 1.03662 1.05110 1.05444 1.09406 1.10315 1.10700 1.11856 1.12568 1.14743 1.15430 1.16442 1.18108 1.20746 1.21603 1.23065 1.25205 1.29862 1.30322 1.36345 1.38025 1.41109 1.47824 1.50777 1.51798 1.52570 1.69414 1.76024 22.28476 22.38794 22.45235 22.50504 22.53476 22.55181 22.55559 22.56658 22.58146 22.59367 22.63807 22.64385 22.66805 22.68767 22.69775 22.72033 22.77138 22.79608 31.51203 41.51136 41.58923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.241967 -0.268805 -0.144742 -0.531937 -0.374734 -0.366823 0.205788 -0.296397 -0.303181 0.479617 0.519832 -0.425717 -0.328555 -0.383999 -0.461336 -0.225069 -0.241088 -0.241831 -0.229001 -0.244987 -0.244038 0.214559 0.230940 0.239437 0.265247 0.226624 0.207408 0.221393 0.223854 0.201287 0.234820 0.242672 0.263263 0.220471 0.226614 0.222611 0.228556 0.222782 0.230527 0.225905 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 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.241967 -0.268805 -0.144742 -0.317378 0.095644 0.125047 0.205788 0.132405 0.121960 0.479617 0.519832 -0.190897 -0.085883 -0.120736 -0.240866 0.001545 -0.018477 -0.013275 -0.006220 -0.014460 -0.018133 0.00000 2.74697709e-01 6.77012103e-01 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