Gaussian 09 GINC-KIMIK2025 CBGUSER 000281691 EM64L-G09RevD.01 25-Apr-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 266.18679999999983 0 1 AuxInfo=1/0/N:21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,14,15,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s1s12s14;s13;s13;s16;s17;s3s18s19;s1;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17861.inp" -scrdir="/scratch/" chk=000281691.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 000281691 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 21 21 21 15 21 14 36 20 40 5 9 29 6 10 22 7 11 8 12 9 23 24 25 26 13 27 28 14 30 15 31 16 17 15 18 32 19 33 20 34 20 35 37 38 39 1.3835 1.4473 1.3741 0.9967 1.3774 0.9868 1.5011 1.4899 1.0265 1.5189 1.5531 1.1253 1.4016 1.4088 1.5013 1.4103 1.5369 1.1058 1.1134 1.1116 1.1118 1.5018 1.1079 1.1119 1.3902 1.0898 1.3877 1.0858 1.4072 1.4026 1.4234 1.392 1.0901 1.3972 1.0917 1.405 1.0873 1.4009 1.0843 1.0939 1.094 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 14 20 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 23 4 4 4 8 8 25 5 5 5 13 13 27 6 6 14 7 7 15 10 10 16 2 2 11 1 1 12 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 1 1 1 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 21 21 21 21 36 40 9 29 29 6 10 22 10 22 22 7 11 11 8 12 12 9 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 30 30 15 31 31 16 17 17 11 15 15 12 14 14 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 37 38 39 38 39 39 117.2738 110.7181 111.9901 114.0674 108.961 110.1191 113.5684 105.9895 110.7701 110.5094 107.1367 108.8191 122.3352 117.8541 119.7972 120.0344 120.6866 119.2787 110.2775 111.6934 108.8663 110.039 109.4873 106.378 108.2569 113.5436 107.6585 109.9592 110.1448 107.2362 111.4046 110.2241 108.7431 110.4629 110.8574 104.9456 119.7121 121.3315 118.9564 119.3392 119.5846 121.0761 120.1665 120.2204 119.6126 117.3475 122.4018 120.2506 127.3156 112.4908 120.1913 120.7822 119.7822 119.4356 120.7955 119.5999 119.6042 118.2812 121.9587 119.7599 118.2283 120.5528 121.2186 115.1436 122.5561 122.3001 110.1671 110.2601 101.7652 111.9671 111.1156 111.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 36 36 40 40 9 9 9 29 29 29 5 5 5 29 29 29 4 4 10 10 22 22 4 4 4 6 6 6 22 22 22 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 23 23 23 24 24 24 5 5 27 27 28 28 6 6 30 30 7 7 31 31 10 10 17 17 10 10 16 16 2 2 11 11 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 21 21 21 14 14 20 20 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 14 37 38 39 11 15 18 19 6 10 22 6 10 22 8 25 26 8 25 26 7 11 7 11 7 11 13 27 28 13 27 28 13 27 28 8 12 8 12 14 30 14 30 9 23 24 9 23 24 15 31 15 31 4 25 26 4 25 26 4 25 26 16 17 16 17 16 17 2 15 2 15 1 14 1 14 18 32 18 32 19 33 19 33 1 12 1 12 20 34 20 34 20 35 20 35 3 19 3 19 3 18 3 18 -2.5711 177.9726 63.1208 -60.9596 -178.9415 179.5694 -0.5939 -179.2028 0.9327 -32.3155 -153.8245 88.2991 -155.8051 82.6859 -35.1905 61.8272 -60.5723 -179.1211 -175.3119 62.2887 -56.2602 0.2775 178.9378 119.2278 -62.1119 -122.3637 56.2967 -74.8726 162.1313 47.5965 161.6731 38.677 -75.8578 44.296 -78.7001 166.7651 0.5707 -179.6393 -178.0644 1.7256 179.7343 -0.1919 -1.5701 178.5037 28.6777 151.3696 -91.4602 -151.1153 -28.4234 88.7469 -0.6955 179.3558 179.0961 -0.8526 -58.385 66.1772 -175.8528 177.9584 -57.4794 60.4906 61.378 -174.0598 -56.0897 -86.6805 93.061 36.179 -144.0795 152.0755 -28.1829 -179.7492 0.4104 0.1788 -179.6616 -179.8956 -0.4768 0.0523 179.4711 179.8119 -0.2892 0.0688 179.9677 -179.8295 -0.062 -0.0865 179.681 0.2878 -179.2119 -179.8801 0.6202 0.0308 179.8634 -179.8684 -0.0358 0.0036 -179.818 -179.7639 0.4145 -179.9825 -0.1177 0.181 -179.9541 179.9554 0.1005 -0.2242 179.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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= 11454 LenP2D= 36556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00335 0.00560 0.00754 0.01007 0.01065 0.01299 0.01524 0.01561 0.01738 0.01910 0.01943 0.01991 0.01995 0.02025 0.02031 0.02037 0.02049 0.02076 0.02093 0.02099 0.02105 0.02109 0.02121 0.02133 0.02138 0.02157 0.03371 0.04194 0.04315 0.04718 0.05355 0.05517 0.05563 0.06180 0.06535 0.08163 0.08586 0.09062 0.09196 0.10011 0.10073 0.10579 0.12310 0.12751 0.15472 0.15737 0.15976 0.15995 0.15999 0.16000 0.16003 0.16006 0.16019 0.16052 0.16428 0.16801 0.18350 0.19803 0.21886 0.22035 0.22976 0.23105 0.23277 0.23900 0.24319 0.24478 0.24776 0.25005 0.25050 0.25385 0.26401 0.27590 0.27879 0.29923 0.30722 0.31170 0.31944 0.32209 0.32285 0.32382 0.32428 0.32517 0.32976 0.33047 0.33946 0.34294 0.34356 0.34455 0.34653 0.34806 0.35072 0.35219 0.35378 0.35630 0.39157 0.39500 0.41317 0.41516 0.41664 0.42915 0.43165 0.43877 0.45066 0.45158 0.45386 0.46211 0.46786 0.47470 0.48352 0.49098 0.49890 0.50140 0.50835 RFO step: Lambda=-1.55022181D-07. 1 2 3 0.00170334 0.00000187 0.00000000 0.00000142 0.00000087 0.00000087 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 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 2.67188 2.76312 2.64854 1.87792 2.66140 1.86946 2.79084 2.78450 1.93992 2.90156 2.95729 2.12198 2.68571 2.68399 2.87942 2.68625 2.91008 2.09338 2.09358 2.11416 2.08852 2.87434 2.08853 2.08743 2.64740 2.06821 2.65295 2.07052 2.68696 2.67966 2.68918 2.66185 2.07339 2.67139 2.07086 2.67256 2.06763 2.67376 2.07552 2.09221 2.09210 2.07857 2.04943 1.88766 1.93261 2.01116 1.94690 1.99091 1.93483 1.89138 1.94740 1.95967 1.86532 1.86473 2.12421 2.07761 2.08068 2.11194 2.08647 2.08450 1.92682 1.92205 1.92270 1.92552 1.88949 1.87636 1.88332 1.97416 1.89559 1.90667 1.92644 1.87789 1.96588 1.89770 1.87268 1.91075 1.93442 1.87994 2.11329 2.11834 2.05154 2.10496 2.07392 2.10428 2.10870 2.11750 2.05678 2.09891 2.09685 2.08742 2.21387 1.97604 2.09318 2.12278 2.08309 2.07727 2.11819 2.08010 2.08489 2.08429 2.12317 2.07570 2.08609 2.09561 2.10148 2.03877 2.14618 2.09823 1.93666 1.93603 1.84298 1.91364 1.91649 1.91699 -0.01116 -3.13793 1.07590 -1.05575 -3.13165 3.13885 -0.00434 -3.12619 0.01068 -0.76229 -2.92027 1.31457 -3.06845 1.05675 -0.99159 1.18003 -0.93118 -3.01463 -2.81790 1.35408 -0.72937 0.15171 -3.03005 2.26999 -0.91176 -1.97397 1.12746 -1.04020 3.12197 1.09328 3.09999 0.97898 -1.04971 1.06042 -1.06059 -3.08928 0.01026 3.12599 -3.09110 0.02463 -3.12838 0.00733 -0.02594 3.10978 0.38015 2.51065 -1.70578 -2.73561 -0.60510 1.46165 -0.00421 -3.13720 3.11192 -0.02106 -0.92110 1.23171 -2.99001 -3.04955 -0.89675 1.16473 1.18481 -2.94556 -0.88409 -1.41469 1.70472 0.69889 -2.46488 2.77021 -0.39356 -3.13676 0.00642 0.01050 -3.12951 -3.14134 -0.01547 -0.00850 3.11737 3.12005 -0.03123 -0.00011 3.13179 -3.12053 0.02523 -0.00048 -3.13791 0.00230 -3.12560 -3.14088 0.01440 -0.00005 3.13381 -3.13198 0.00188 0.00121 -3.13590 3.13863 0.00151 3.13779 0.00079 0.00372 -3.13328 -3.13807 -0.00136 -0.00097 3.13574 0.00009 -0.00002 0.00007 0.00003 0.00008 0.00002 0.00006 0.00006 0.00000 -0.00007 0.00007 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00033 0.00047 0.00001 0.00017 0.00031 0.00003 0.00002 0.00019 0.00018 -0.00015 -0.00037 -0.00018 -0.00032 -0.00054 -0.00035 -0.00028 -0.00050 -0.00031 0.00122 0.00146 0.00140 0.00165 0.00127 0.00152 -0.00003 -0.00002 -0.00010 -0.00009 -0.00006 0.00006 -0.00004 0.00008 0.00008 0.00025 -0.00016 0.00002 -0.00012 -0.00017 0.00012 0.00007 0.00005 -0.00006 0.00003 -0.00007 0.00011 0.00007 -0.00006 -0.00011 -0.00003 0.00011 0.00001 0.00016 -0.00026 -0.00002 -0.00022 0.00002 0.00024 -0.00002 0.00010 -0.00016 0.00024 -0.00004 0.00023 0.00010 0.00021 0.00005 0.00042 0.00032 0.00007 -0.00026 0.00014 -0.00008 0.00011 0.00000 0.00002 -0.00012 0.00011 -0.00003 -0.00002 -0.00015 -0.00002 0.00004 0.00002 -0.00009 -0.00002 0.00002 -0.00003 -0.00002 0.00003 -0.00006 -0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00028 -0.00015 -0.00050 -0.00028 -0.00012 -0.00012 -0.00007 -0.00014 0.00006 0.00011 0.00017 0.00011 -0.00013 0.00002 -0.00014 -0.00002 0.00016 -0.00006 0.00001 0.00008 0.00028 -0.00048 0.00017 -0.00037 -0.00011 0.00007 0.00026 -0.00004 0.00020 -0.00007 0.00004 -0.00015 -0.00009 0.00008 0.00019 -0.00004 -0.00009 0.00013 -0.00004 0.00002 0.00002 -0.00022 0.00022 0.00001 0.00002 0.00001 -0.00002 -0.00007 -0.00002 0.00010 0.00002 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00007 -0.00003 0.00010 -0.00002 -0.00003 0.00005 0.00003 -0.00010 0.00008 0.00003 0.00006 0.00001 -0.00007 -0.00002 -0.00001 -0.00031 -0.00049 0.00033 0.00036 0.00033 0.00023 0.00019 0.00019 0.00003 -0.00088 -0.00083 -0.00091 0.00006 0.00011 0.00003 0.00090 0.00090 0.00067 -0.00015 -0.00015 -0.00037 0.00058 0.00067 0.00045 0.00054 0.00076 0.00085 -0.00003 0.00010 -0.00007 0.00013 0.00025 0.00009 -0.00014 -0.00002 -0.00018 -0.00027 -0.00021 -0.00035 -0.00030 0.00009 0.00016 0.00018 0.00024 0.00034 0.00066 0.00092 0.00028 0.00060 0.00086 0.00021 0.00005 0.00026 0.00010 -0.00067 -0.00088 -0.00050 -0.00083 -0.00105 -0.00067 -0.00091 -0.00112 -0.00074 0.00233 0.00265 0.00228 0.00260 0.00252 0.00283 0.00000 0.00004 -0.00007 -0.00003 -0.00018 0.00001 -0.00003 0.00017 0.00012 0.00017 -0.00018 -0.00013 -0.00022 -0.00030 0.00009 0.00000 0.00008 -0.00009 0.00003 -0.00013 0.00016 0.00011 0.00011 0.00006 0.00004 0.00006 0.00012 0.00014 -0.00018 -0.00003 -0.00014 0.00002 0.00010 -0.00007 0.00008 -0.00009 2.67212 2.76307 2.64877 1.87802 2.66161 1.86951 2.79126 2.78481 1.93999 2.90130 2.95743 2.12189 2.68581 2.68400 2.87944 2.68613 2.91019 2.09335 2.09356 2.11401 2.08850 2.87438 2.08855 2.08735 2.64738 2.06823 2.65292 2.07049 2.68698 2.67960 2.68910 2.66185 2.07337 2.67137 2.07086 2.67250 2.06761 2.67371 2.07549 2.09220 2.09208 2.07857 2.04943 1.88738 1.93246 2.01066 1.94662 1.99079 1.93471 1.89131 1.94726 1.95973 1.86543 1.86490 2.12432 2.07748 2.08071 2.11179 2.08645 2.08466 1.92676 1.92206 1.92278 1.92580 1.88901 1.87653 1.88295 1.97404 1.89566 1.90693 1.92640 1.87809 1.96581 1.89774 1.87253 1.91067 1.93450 1.88013 2.11325 2.11825 2.05167 2.10492 2.07393 2.10430 2.10848 2.11771 2.05679 2.09893 2.09686 2.08740 2.21380 1.97602 2.09328 2.12279 2.08312 2.07723 2.11817 2.08011 2.08489 2.08422 2.12314 2.07580 2.08608 2.09558 2.10152 2.03879 2.14607 2.09831 1.93669 1.93609 1.84299 1.91357 1.91648 1.91697 -0.01147 -3.13842 1.07623 -1.05540 -3.13131 3.13907 -0.00416 -3.12600 0.01071 -0.76316 -2.92110 1.31367 -3.06839 1.05686 -0.99156 1.18093 -0.93028 -3.01396 -2.81804 1.35394 -0.72974 0.15229 -3.02938 2.27045 -0.91122 -1.97321 1.12830 -1.04023 3.12206 1.09321 3.10012 0.97923 -1.04963 1.06028 -1.06061 -3.08947 0.00999 3.12578 -3.09145 0.02433 -3.12830 0.00749 -0.02576 3.11002 0.38048 2.51131 -1.70487 -2.73532 -0.60450 1.46251 -0.00401 -3.13715 3.11218 -0.02096 -0.92177 1.23082 -2.99051 -3.05039 -0.89779 1.16406 1.18390 -2.94669 -0.88484 -1.41236 1.70737 0.70117 -2.46229 2.77273 -0.39073 -3.13676 0.00646 0.01043 -3.12954 -3.14152 -0.01546 -0.00853 3.11754 3.12018 -0.03106 -0.00029 3.13165 -3.12075 0.02493 -0.00039 -3.13790 0.00237 -3.12569 -3.14084 0.01427 0.00011 3.13392 -3.13187 0.00194 0.00125 -3.13584 3.13875 0.00166 3.13761 0.00076 0.00359 -3.13326 -3.13797 -0.00143 -0.00089 3.13565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.007515 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.690566e-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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 21 21 21 15 21 14 36 20 40 5 9 29 6 10 22 7 11 8 12 9 23 24 25 26 13 27 28 14 30 15 31 16 17 15 18 32 19 33 20 34 20 35 37 38 39 1.4139 1.4622 1.4015 0.9938 1.4084 0.9893 1.4768 1.4735 1.0266 1.5354 1.5649 1.1229 1.4212 1.4203 1.5237 1.4215 1.5399 1.1078 1.1079 1.1188 1.1052 1.521 1.1052 1.1046 1.4009 1.0945 1.4039 1.0957 1.4219 1.418 1.4231 1.4086 1.0972 1.4136 1.0958 1.4143 1.0941 1.4149 1.0983 1.1072 1.1071 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 14 20 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 23 4 4 4 8 8 25 5 5 5 13 13 27 6 6 14 7 7 15 10 10 16 2 2 11 1 1 12 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 1 1 1 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 21 21 21 21 36 40 9 29 29 6 10 22 10 22 22 7 11 11 8 12 12 9 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 30 30 15 31 31 16 17 17 11 15 15 12 14 14 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 37 38 39 38 39 39 117.4234 108.1552 110.7305 115.2309 111.5494 114.0709 110.8577 108.368 111.578 112.2806 106.875 106.8414 121.7081 119.0382 119.2143 121.005 119.5457 119.4329 110.3984 110.1251 110.1629 110.3243 108.2595 107.5078 107.9064 113.1108 108.6095 109.2441 110.3771 107.595 112.6366 108.7301 107.2967 109.4782 110.834 107.7127 121.0824 121.3721 117.5446 120.6051 118.8268 120.5663 120.8196 121.3236 117.8451 120.2586 120.1408 119.6005 126.8456 113.2186 119.9304 121.6261 119.3525 119.0191 121.3633 119.1807 119.4556 119.4213 121.6487 118.9286 119.5243 120.0695 120.4057 116.8128 122.9668 120.2198 110.9625 110.9264 105.595 109.6434 109.8068 109.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 15 36 36 40 40 9 9 9 29 29 29 5 5 5 29 29 29 4 4 10 10 22 22 4 4 4 6 6 6 22 22 22 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 23 23 23 24 24 24 5 5 27 27 28 28 6 6 30 30 7 7 31 31 10 10 17 17 10 10 16 16 2 2 11 11 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 21 21 21 14 14 20 20 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 14 37 38 39 11 15 18 19 6 10 22 6 10 22 8 25 26 8 25 26 7 11 7 11 7 11 13 27 28 13 27 28 13 27 28 8 12 8 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-179.674 179.8304 0.0868 179.7822 0.0452 0.2133 -179.5237 -179.7983 -0.078 -0.0556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,14,15,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s1s12s14;s13;s13;s16;s17;s3s18s19;s1;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.691556 0.000000 11.792879 10.100007 0.000000 6.511076 6.156467 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5.916278 6.200311 5.217351 2.559564 5.058436 7.150542 1.421876 6.446543 7.378785 0.000000 8.895874 7.830804 3.754774 3.319367 3.493345 4.842673 5.703063 5.605999 4.726701 2.562593 5.596945 7.012832 1.418015 6.913741 7.534580 2.432283 0.000000 10.097765 8.518225 2.404260 4.893920 4.598260 6.033830 7.176767 7.286482 6.145100 3.862623 6.459159 8.463050 2.471101 7.850053 8.758712 1.408591 2.823360 0.000000 10.267972 9.126774 2.480731 4.432027 4.713642 6.148540 7.004035 6.786781 5.733320 3.866724 6.895823 8.349828 2.468956 8.244840 8.895318 2.818342 1.413640 2.452826 0.000000 10.806489 9.425837 1.408354 5.106922 5.162313 6.651072 7.648826 7.540588 6.367836 4.369830 7.259104 8.994026 2.848986 8.650299 9.436159 2.437500 2.443690 1.414256 1.414894 0.000000 1.462179 4.147026 13.178238 7.171326 6.686889 5.169599 4.354712 5.309326 6.670995 7.537092 4.894055 2.934392 9.010206 3.715268 2.457922 9.809218 9.787196 11.176457 11.161133 11.792810 0.000000 6.166869 5.145384 6.355348 2.159114 1.122902 2.149295 3.231043 3.675230 2.915730 2.174434 2.838752 4.433641 2.789413 4.148563 4.803554 3.061228 3.908157 4.275861 4.925048 5.070776 7.138693 0.000000 5.106496 6.206452 9.717767 3.405802 3.980456 3.400815 2.170352 1.107771 2.187152 5.325922 4.561414 2.697067 6.275182 4.834664 4.065787 7.159042 6.646566 8.216481 7.773443 8.488635 5.094403 4.477193 0.000000 5.459011 6.254236 8.894749 2.727316 3.490996 3.140668 2.170909 1.107873 2.160537 4.442587 4.401537 3.019145 5.374030 4.873555 4.305027 6.510707 5.507718 7.551645 6.701787 7.631385 5.607839 4.353525 1.786883 0.000000 6.311447 6.445171 7.783887 2.171845 2.768584 3.069706 2.846804 2.181455 1.118764 4.258839 4.313209 4.012126 4.796156 5.150944 5.027728 5.337065 5.314875 6.244994 6.228273 6.642695 6.757322 2.763713 2.466780 3.080778 0.000000 7.184469 7.539557 7.580683 2.105230 3.418832 3.910614 3.474137 2.185892 1.105195 4.569359 5.319927 4.684253 4.910083 6.170246 5.903176 5.743395 4.940955 6.484904 5.782077 6.498403 7.462054 3.831508 2.576087 2.441242 1.794607 0.000000 6.271695 4.639427 6.227333 3.417997 2.186605 2.777559 4.126237 4.947775 4.646043 1.105200 2.713650 5.075633 2.157800 4.005930 5.031268 2.735472 3.379469 4.109988 4.569709 4.855633 7.455432 2.488495 5.954908 5.212298 4.934848 5.503082 0.000000 6.379854 5.395515 6.275330 2.698475 2.167287 2.786971 3.710955 4.173182 4.000285 1.104621 3.324193 4.777656 2.174599 4.476119 5.092579 3.447971 2.692865 4.628311 4.094481 4.881115 7.326790 3.074714 5.272482 4.082953 4.670204 4.660131 1.784521 0.000000 7.511360 7.031717 5.483624 1.026560 2.085336 3.386125 3.839129 3.350587 2.111613 2.689157 4.603862 5.260308 2.610788 5.830398 6.102906 3.443555 2.743224 4.196602 3.640317 4.274402 8.192538 2.459530 4.237179 3.566904 2.637729 2.356081 3.699786 3.046188 0.000000 4.508418 2.624348 8.169470 4.197123 2.765635 2.198542 3.454183 4.756736 4.886375 2.861964 1.094451 3.909385 4.150696 2.139756 3.418461 4.501750 5.397574 5.898802 6.616438 6.822765 5.829148 2.828244 5.523275 5.281665 4.906054 5.949755 2.160510 3.321120 4.829748 0.000000 2.815229 4.620043 11.145341 4.853598 4.753412 3.442310 2.173269 2.723523 4.163343 5.836408 3.911102 1.095671 7.168841 3.445581 2.176197 8.078232 7.768389 9.349601 9.084818 9.799037 2.644495 5.325200 2.492238 3.060833 4.388986 4.859945 6.098748 5.630008 5.861907 5.004892 0.000000 8.288832 6.516003 4.567960 4.245140 3.352167 4.516350 5.828573 6.319571 5.427391 2.761462 4.628890 6.953873 2.180593 5.973606 7.020442 1.097189 3.429246 2.165039 3.915473 3.427521 9.470408 2.819128 7.222611 6.772482 5.376757 6.103969 2.568463 3.787193 3.962099 3.933720 7.938751 0.000000 8.640285 7.830787 4.647612 3.213907 3.614743 4.771594 5.432456 5.231602 4.549793 2.764506 5.624877 6.695807 2.174153 6.840585 7.307269 3.427482 1.095850 3.919199 2.173208 3.434689 9.427245 4.294500 6.283529 4.931421 5.331705 4.680482 3.690099 2.462867 2.816632 5.592675 7.363010 4.338038 0.000000 10.745993 9.029517 2.596106 5.777134 5.389937 6.777090 7.961624 8.123057 6.942101 4.748958 7.090957 9.214184 3.468755 8.459719 9.436886 2.190581 3.917333 1.094144 3.435964 2.166630 11.869829 4.889297 9.004612 8.475710 6.902950 7.301878 4.840463 5.594345 5.088807 6.442507 10.124398 2.515103 5.013133 0.000000 11.010019 10.011307 2.747146 5.062102 5.550946 6.942257 7.668366 7.301407 6.274791 4.743433 7.770067 9.012316 3.460052 9.084200 9.643239 3.916641 2.181871 3.449959 1.098316 2.186606 11.825838 5.861302 8.263672 7.083108 6.864346 6.157385 5.511176 4.788270 4.254216 7.563270 9.670732 5.013765 2.502837 4.342928 0.000000 2.126370 0.993754 11.731203 6.888251 5.767830 4.410720 4.645964 6.140986 7.010096 6.151377 3.237870 3.839875 7.599044 1.954444 2.442596 8.083574 8.692804 9.483316 10.015745 10.364615 3.524114 5.979336 6.453331 6.603614 6.991289 8.060144 5.574738 6.186719 7.777993 3.585133 4.557118 7.493038 8.623106 10.007747 10.870830 0.000000 2.126516 4.668414 13.210085 7.070871 6.694391 5.231442 4.283494 5.059416 6.372068 7.736424 5.129529 2.920715 9.148863 4.085181 2.776481 9.894719 9.928276 11.227008 11.260948 11.852457 1.107152 7.050600 4.643720 5.491527 6.331450 7.115881 7.733503 7.623638 8.073129 6.106550 2.433669 9.548465 9.607358 11.891159 11.929715 4.139536 0.000000 2.126020 4.672767 13.084908 7.013346 6.683253 5.215433 4.271963 5.063854 6.529712 7.459189 5.122262 2.912295 8.922570 4.081543 2.767647 9.854427 9.560294 11.201818 10.945929 11.696270 1.107090 7.288065 4.885175 5.148675 6.788060 7.228560 7.484966 7.099519 8.038736 6.105280 2.437539 9.632256 9.085802 11.972908 11.527622 4.146067 1.809840 0.000000 2.052451 4.541717 14.147339 8.231483 7.675689 6.144703 5.419813 6.408708 7.760364 8.458607 5.711071 4.006093 9.950961 4.420449 3.340683 10.714927 10.764299 12.098462 12.146818 12.756475 1.099931 8.092839 6.178996 6.692258 7.817043 8.560119 8.289046 8.245184 9.250806 6.560065 3.739233 10.323710 10.412786 12.764304 12.826662 3.736510 1.805805 1.806068 0.000000 12.672396 11.380150 0.989277 6.690363 6.990734 8.491591 9.375828 9.074349 7.843042 6.231854 9.187286 10.751540 4.727569 10.571654 11.290398 4.419995 3.943512 3.244633 2.541998 1.987078 13.594736 6.946978 9.981023 9.052307 8.166352 7.748654 6.781619 6.590226 5.764854 8.790106 11.482968 5.373737 4.665567 3.567725 2.386011 12.309181 13.635939 13.427503 14.583066 0.000000 0.8190855 0.1215815 0.1099710 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= 238 238 238 239 239 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 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= 11384 LenP2D= 36240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.17D-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= 234 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.037930393225 -938.128013679200 -0.090083285975 -938.332937494655 -0.204923815455 -938.349364495579 -0.016427000924 -938.384096804146 -0.034732308568 -938.386005905746 -0.001909101600 -938.386073349183 -0.000067443437 -938.386094855221 -0.000021506037 -938.385994071262 0.000100783958 -938.385993446699 0.000000624564 -938.385994571299 -0.000001124600 -938.385994647874 -0.000000076575 -938.385994666779 -0.000000018906 -938.385994667290 -0.000000000510 -938.385994667425 -0.000000000136 -938.385994667412 0.000000000013 -938.385994667 16 9.345344068055e+02 -5.377551491602e+03 1.910459504183e+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. 1.01306452e+00 1.32806887e+00 -1.89731385e-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 8 7 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 0.006888337 -0.010066731 0.000524223 0.015368519 -0.020597788 0.000921062 -0.025094873 -0.001872848 0.006501468 0.010079163 0.000165731 0.008711558 -0.003001238 0.004865102 -0.001187934 -0.006453206 0.002523548 0.003290896 0.004138732 0.006432585 -0.001211347 -0.003417079 0.010108957 -0.004627599 -0.005628969 0.005976630 -0.007158040 0.004791173 -0.008150535 -0.008729815 -0.001193823 0.004167122 -0.000938319 -0.001547239 0.001475855 -0.000090799 0.008356168 -0.000759929 -0.007459908 -0.006804776 0.007963744 0.000148411 -0.010112229 -0.012046563 0.002554613 0.003898940 -0.003071637 0.002411729 0.002186053 0.006700561 -0.004335640 -0.000490601 -0.000657680 0.001069306 0.000775455 -0.001001449 0.000867345 0.000275870 -0.002791137 0.002223404 0.005165688 -0.013837800 0.001700511 0.000358691 0.000113284 -0.005457228 0.001254389 -0.000882930 0.001456684 -0.002724717 0.002083303 0.003523120 0.002246769 -0.001513176 0.002705545 0.000765517 -0.003047265 0.000265349 -0.001515472 -0.000091418 0.003828617 0.001264848 0.001519898 0.006488842 -0.004662388 0.000683411 -0.001758164 -0.000881938 -0.002962695 0.000838483 0.003761186 0.004793095 -0.000711365 0.003321139 -0.003176733 0.000599577 0.001942974 0.001100614 -0.001876473 -0.002989326 -0.002487508 0.002092475 -0.006548653 0.005882776 -0.002394904 -0.003826319 0.002650282 0.000237423 0.003072879 0.007376325 0.003528525 0.001179627 0.005713706 -0.006230214 0.006614104 0.005744743 -0.001889864 -0.000813371 0.000974550 -0.000431553 0.025094873 0.005546627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.397400059091 -938.397518207813 -0.000118148722 -938.397516678257 0.000001529555 -938.397574991443 -0.000058313186 -938.397575160629 -0.000000169186 -938.397575205917 -0.000000045288 -938.397575324352 -0.000000118435 -938.397575330775 -0.000000006423 -938.397575331066 -0.000000000291 -938.397575331120 -0.000000000054 -938.397575331114 0.000000000006 -938.397575331 11 9.337677347023e+02 -5.342145113139e+03 1.893116810148e+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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802860 -18.790919 -18.778426 -13.972112 -9.966024 -9.959538 -9.959104 -9.955969 -9.929204 -9.915804 -9.908527 -9.906838 -9.904862 -9.904778 -9.904242 -9.903596 -9.902080 -9.902067 -9.893867 -9.891837 -9.891724 -0.980924 -0.967760 -0.951574 -0.827844 -0.775477 -0.769637 -0.714683 -0.696206 -0.684831 -0.677272 -0.655747 -0.648695 -0.613517 -0.568123 -0.563092 -0.556708 -0.542836 -0.521980 -0.507700 -0.490908 -0.482534 -0.460101 -0.440572 -0.435319 -0.425219 -0.419924 -0.416313 -0.400534 -0.396452 -0.395279 -0.386584 -0.375092 -0.370962 -0.367630 -0.356550 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-0.13208 -0.03086 -0.31487 0.24692 -0.19304 0.15637 0.14634 -0.05673 0.06147 -0.32671 -0.11030 -0.01778 -0.09276 0.30382 -0.10884 0.00537 0.05930 0.07938 0.20261 -0.01500 -0.27087 -0.01675 0.04335 -0.05914 0.06376 0.02685 0.35635 0.00608 -0.01211 -0.00222 0.01122 0.00327 0.04260 0.02380 0.02043 0.00801 -0.00767 0.02573 0.00695 0.01753 0.00602 0.04385 0.02094 0.00034 -0.00315 0.00103 -0.00036 -0.00744 0.00011 0.00051 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13228 0.85946 0.93653 0.90471 0.97699 1.14436 1.31820 0.19435 0.36861 0.48724 1.13230 0.85945 0.94751 0.90021 1.07145 1.07703 1.30812 0.26687 0.34751 0.52489 1.13231 0.85944 0.94862 0.89924 1.01838 1.21848 1.21616 0.27751 0.42883 0.43713 1.15930 0.83103 0.82479 0.78535 0.94193 0.90403 1.21266 0.13805 0.08809 0.47287 1.17437 0.81398 0.72770 0.62526 0.87426 0.80402 0.90769 0.08806 0.01038 0.15418 1.17436 0.81383 0.74880 0.43798 0.89363 0.91190 0.78666 -0.13576 -0.18490 0.19551 1.17435 0.81384 0.74687 0.45113 0.90064 0.90064 0.78754 -0.16600 -0.11856 0.19303 1.17425 0.81414 0.72407 0.64604 0.89040 0.87556 0.91333 0.12410 0.16023 0.19404 1.17433 0.81426 0.73016 0.63678 0.84929 0.87961 0.89899 0.10643 0.15217 0.19763 1.17427 0.81405 0.72219 0.71065 0.85839 0.91127 0.90526 0.07220 0.23502 0.21353 1.17428 0.81403 0.74335 0.55773 0.90723 0.93713 0.80438 0.14851 0.15942 0.26500 1.17429 0.81399 0.74172 0.55473 0.92498 0.90789 0.81426 0.13402 0.16931 0.29671 1.17438 0.81398 0.75039 0.41749 0.89822 0.83463 0.85369 -0.13990 -0.00117 -0.09265 1.17437 0.81393 0.76566 0.34546 0.94409 0.77153 0.83873 0.02191 0.01721 0.20716 1.17437 0.81395 0.76457 0.32361 0.75012 0.95063 0.85631 -0.04093 -0.02013 0.21813 1.17440 0.81403 0.75132 0.55424 0.91267 0.83926 0.85705 0.09709 0.21537 0.16744 1.17441 0.81403 0.75254 0.55158 0.90601 0.83376 0.86755 0.08144 0.20220 0.22076 1.17434 0.81412 0.74905 0.54185 0.91467 0.84168 0.87204 0.07163 0.18314 0.18989 1.17433 0.81415 0.74372 0.53295 0.91580 0.85445 0.86306 0.13598 0.21500 0.14321 1.17448 0.81406 0.77540 0.32523 0.75658 0.87546 0.89125 -0.00701 0.07557 0.04216 1.17435 0.81431 0.74875 0.68466 0.82741 0.84086 0.96372 0.14398 0.13888 0.18606 0.51219 0.27773 0.51341 0.28428 0.51069 0.25761 0.51257 0.29550 0.51679 0.27040 0.51466 0.27264 0.51089 0.25204 0.50375 0.21124 0.51313 0.23970 0.51545 0.24047 0.51599 0.24820 0.51513 0.23263 0.51149 0.23989 0.51343 0.26943 0.47350 0.14857 0.51162 0.26357 0.51149 0.26244 0.51298 0.24518 0.48534 0.16266 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 O N 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 -0.322723 -0.435353 -0.436106 -0.358108 -0.179895 0.357995 0.316512 -0.516164 -0.439650 -0.616829 -0.511067 -0.531896 0.490937 0.099956 0.209378 -0.382852 -0.404276 -0.352408 -0.392642 0.276835 -0.522983 0.210078 0.202310 0.231701 0.191926 0.212809 0.212705 0.237073 0.285012 0.247164 0.244083 0.235809 0.252246 0.248624 0.217146 0.377931 0.224810 0.226074 0.241838 0.352001 0.00000 8.00144784e-01 1.45007995e+00 -3.07786168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0338 3.6857 -0.7823 4.2817 -93.7711 -123.1518 -125.0152 -1.5352 3.8108 -2.8850 20.2082 -9.1724 -11.0358 -1.5352 3.8108 -2.8850 161.4165 32.8017 25.0693 -9.9104 97.5922 -79.3273 -4.6223 3.3613 14.5651 17.7085 -8353.2487 -1549.9735 -408.6950 -349.9514 468.9404 155.3738 -2.2970 168.2075 -21.6440 -1879.5044 -1801.7510 -319.8166 -94.3507 35.6435 53.7141 0 -938.3975753 6.2E-9 3.639E-5 15.02433,-6.8194577,-8.2048723,-1.1413656,2.8332617,-2.1449488 C01 [X(C17H19N1O3)] 0.8001448 1.45008 -0.3077862 @ 0.000100210 -0.000009164 -0.000002818 -0.000030004 -0.000102192 0.000004714 -0.000079569 0.000000751 0.000023390 -0.000039843 0.000024228 -0.000044117 0.000091271 -0.000057412 0.000060094 -0.000071907 0.000027336 0.000014522 0.000082233 0.000015973 -0.000010291 0.000057736 0.000007488 -0.000024203 0.000010963 0.000059108 0.000109257 -0.000027881 -0.000061448 -0.000060183 0.000005689 -0.000034547 0.000001132 -0.000005023 -0.000001710 0.000018854 -0.000014669 0.000043408 -0.000025606 0.000019656 0.000099046 -0.000018575 -0.000138036 0.000017534 0.000020060 0.000027727 -0.000006655 -0.000003025 -0.000011031 -0.000025466 0.000000638 -0.000052920 0.000006930 0.000010141 -0.000032593 0.000008903 0.000003433 0.000133047 -0.000014948 -0.000019233 -0.000025050 -0.000012512 -0.000003924 0.000005429 0.000011411 -0.000012789 0.000007481 -0.000011427 -0.000014671 -0.000048283 -0.000000631 0.000011203 -0.000019253 -0.000010036 -0.000044365 0.000010770 -0.000000457 -0.000003601 -0.000001021 -0.000015472 0.000000583 0.000008573 0.000010898 0.000033075 0.000001298 -0.000001588 -0.000007125 -0.000024235 0.000007658 -0.000003196 -0.000002689 -0.000008197 0.000001141 -0.000006482 0.000003997 -0.000003442 0.000002811 0.000000357 0.000001276 0.000013779 0.000004367 -0.000005473 0.000009922 -0.000009397 0.000003253 0.000031144 0.000024480 0.000000940 0.000003407 -0.000002868 -0.000006022 0.000006606 0.000000077 0.000011335 0.000002560 0.000001207 -0.000000349 -0.000001826 0.000010973 -0.000016035 266.18679999999983 AuxInfo=1/0/N:21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,14,15,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s1s12s14;s13;s13;s16;s17;s3s18s19;s1;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281691 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,14,15,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s1s12s14;s13;s13;s16;s17;s3s18s19;s1;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18529.inp" -scrdir="/scratch/" chk=000281691-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 000281691 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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| 0.000137 0.000043 0.035932 0.011132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.731235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.8630045706 248 580 248 76 76 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 0 266.18679999999983 AuxInfo=1/0/N:21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,14,15,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s1s12s14;s13;s13;s16;s17;s3s18s19;s1;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685646 0.000000 12.196850 10.782830 0.000000 6.513863 6.196057 6.384440 0.000000 5.777208 4.976667 6.520764 1.476848 0.000000 4.244450 3.736097 8.025726 2.480607 1.535439 0.000000 3.794621 4.239228 8.999296 2.820251 2.582886 1.421214 0.000000 5.063405 5.762108 8.810273 2.436791 3.013147 2.563703 1.523722 0.000000 6.256715 6.464038 7.560116 1.473492 2.491482 2.846070 2.515723 1.539948 0.000000 6.502563 5.276849 5.776555 2.467120 1.564933 2.574614 3.752665 4.267925 3.820379 0.000000 3.671488 2.430186 8.635616 3.797229 2.547928 1.420308 2.451031 3.857764 4.240536 3.062489 0.000000 2.520034 3.727154 10.360689 4.239883 3.878941 2.456211 1.421503 2.543842 3.809399 4.907730 2.815570 0.000000 7.995935 6.690253 4.256014 2.964110 2.568045 3.929612 5.028898 5.238011 4.406263 1.521035 4.489764 6.293177 0.000000 2.368680 1.401548 10.030921 4.934531 3.848145 2.456511 2.837705 4.360760 5.108190 4.393630 1.400945 2.447359 5.859401 0.000000 1.413896 2.447934 10.823305 5.111443 4.372151 2.837213 2.454295 3.840569 4.932808 5.167324 2.440742 1.403882 6.642584 1.423053 0.000000 8.705238 7.123038 3.699353 3.912771 3.340930 4.701604 5.916277 6.200311 5.217351 2.559564 5.058435 7.150542 1.421876 6.446543 7.378785 0.000000 8.895873 7.830804 3.754773 3.319367 3.493345 4.842672 5.703062 5.605999 4.726701 2.562593 5.596944 7.012832 1.418015 6.913741 7.534579 2.432283 0.000000 10.097765 8.518224 2.404261 4.893920 4.598260 6.033829 7.176766 7.286482 6.145100 3.862623 6.459158 8.463050 2.471100 7.850053 8.758711 1.408591 2.823359 0.000000 10.267972 9.126774 2.480730 4.432027 4.713642 6.148540 7.004035 6.786781 5.733321 3.866724 6.895823 8.349829 2.468957 8.244840 8.895317 2.818342 1.413640 2.452826 0.000000 10.806489 9.425837 1.408354 5.106922 5.162313 6.651072 7.648826 7.540588 6.367837 4.369830 7.259104 8.994027 2.848987 8.650299 9.436159 2.437500 2.443690 1.414256 1.414895 0.000000 1.462179 4.147026 13.178238 7.171326 6.686889 5.169600 4.354712 5.309326 6.670995 7.537092 4.894056 2.934392 9.010206 3.715268 2.457922 9.809218 9.787196 11.176457 11.161134 11.792810 0.000000 6.166869 5.145385 6.355347 2.159113 1.122901 2.149294 3.231042 3.675230 2.915729 2.174434 2.838752 4.433642 2.789412 4.148564 4.803554 3.061228 3.908156 4.275860 4.925048 5.070775 7.138694 0.000000 5.106496 6.206452 9.717767 3.405802 3.980456 3.400816 2.170352 1.107771 2.187152 5.325922 4.561414 2.697067 6.275182 4.834665 4.065787 7.159042 6.646566 8.216481 7.773444 8.488636 5.094403 4.477192 0.000000 5.459011 6.254236 8.894749 2.727316 3.490996 3.140669 2.170910 1.107873 2.160537 4.442587 4.401537 3.019145 5.374030 4.873555 4.305026 6.510708 5.507718 7.551645 6.701787 7.631386 5.607839 4.353525 1.786883 0.000000 6.311447 6.445170 7.783886 2.171844 2.768583 3.069705 2.846803 2.181455 1.118763 4.258838 4.313208 4.012126 4.796156 5.150944 5.027728 5.337064 5.314875 6.244993 6.228273 6.642695 6.757322 2.763713 2.466780 3.080778 0.000000 7.184469 7.539557 7.580683 2.105230 3.418831 3.910614 3.474137 2.185891 1.105195 4.569359 5.319927 4.684253 4.910082 6.170246 5.903175 5.743395 4.940955 6.484904 5.782077 6.498404 7.462054 3.831508 2.576086 2.441242 1.794607 0.000000 6.271695 4.639427 6.227333 3.417998 2.186606 2.777559 4.126236 4.947775 4.646044 1.105201 2.713649 5.075633 2.157800 4.005930 5.031268 2.735472 3.379469 4.109988 4.569710 4.855633 7.455431 2.488495 5.954908 5.212299 4.934848 5.503082 0.000000 6.379853 5.395516 6.275329 2.698475 2.167287 2.786970 3.710955 4.173182 4.000284 1.104621 3.324193 4.777656 2.174599 4.476119 5.092579 3.447971 2.692865 4.628310 4.094481 4.881115 7.326790 3.074714 5.272483 4.082953 4.670203 4.660130 1.784521 0.000000 7.511360 7.031717 5.483624 1.026561 2.085336 3.386126 3.839129 3.350588 2.111614 2.689157 4.603862 5.260309 2.610788 5.830399 6.102906 3.443555 2.743223 4.196602 3.640317 4.274402 8.192538 2.459530 4.237179 3.566904 2.637729 2.356081 3.699786 3.046187 0.000000 4.508418 2.624349 8.169469 4.197123 2.765636 2.198541 3.454183 4.756736 4.886375 2.861964 1.094451 3.909386 4.150695 2.139757 3.418461 4.501750 5.397574 5.898801 6.616438 6.822765 5.829148 2.828244 5.523276 5.281665 4.906053 5.949755 2.160510 3.321120 4.829748 0.000000 2.815229 4.620044 11.145341 4.853599 4.753413 3.442311 2.173270 2.723523 4.163343 5.836409 3.911102 1.095671 7.168841 3.445582 2.176196 8.078232 7.768389 9.349601 9.084819 9.799038 2.644495 5.325200 2.492238 3.060833 4.388986 4.859945 6.098748 5.630009 5.861907 5.004893 0.000000 8.288832 6.516003 4.567960 4.245140 3.352167 4.516349 5.828573 6.319571 5.427391 2.761462 4.628889 6.953874 2.180594 5.973606 7.020442 1.097190 3.429246 2.165038 3.915473 3.427521 9.470408 2.819128 7.222611 6.772483 5.376757 6.103969 2.568464 3.787194 3.962100 3.933720 7.938751 0.000000 8.640285 7.830788 4.647611 3.213908 3.614743 4.771594 5.432456 5.231603 4.549794 2.764507 5.624877 6.695808 2.174153 6.840585 7.307269 3.427483 1.095850 3.919199 2.173208 3.434689 9.427246 4.294500 6.283530 4.931422 5.331705 4.680482 3.690100 2.462867 2.816632 5.592676 7.363011 4.338038 0.000000 10.745993 9.029517 2.596106 5.777135 5.389938 6.777090 7.961623 8.123057 6.942102 4.748959 7.090957 9.214184 3.468755 8.459719 9.436885 2.190581 3.917333 1.094144 3.435964 2.166630 11.869830 4.889297 9.004613 8.475711 6.902950 7.301879 4.840463 5.594345 5.088807 6.442507 10.124398 2.515103 5.013133 0.000000 11.010020 10.011307 2.747146 5.062103 5.550946 6.942257 7.668365 7.301407 6.274791 4.743434 7.770067 9.012316 3.460052 9.084201 9.643239 3.916641 2.181872 3.449959 1.098316 2.186606 11.825839 5.861301 8.263672 7.083109 6.864346 6.157385 5.511177 4.788270 4.254216 7.563271 9.670733 5.013765 2.502837 4.342929 0.000000 2.126370 0.993754 11.731203 6.888251 5.767830 4.410720 4.645963 6.140986 7.010095 6.151377 3.237871 3.839875 7.599044 1.954443 2.442596 8.083574 8.692804 9.483316 10.015745 10.364615 3.524114 5.979336 6.453331 6.603614 6.991289 8.060143 5.574738 6.186719 7.777993 3.585133 4.557118 7.493038 8.623107 10.007747 10.870831 0.000000 2.126516 4.668414 13.210085 7.070871 6.694391 5.231443 4.283494 5.059416 6.372068 7.736424 5.129529 2.920715 9.148863 4.085181 2.776481 9.894719 9.928275 11.227007 11.260948 11.852457 1.107153 7.050600 4.643720 5.491527 6.331450 7.115881 7.733503 7.623638 8.073130 6.106551 2.433669 9.548465 9.607359 11.891159 11.929715 4.139536 0.000000 2.126020 4.672767 13.084907 7.013347 6.683253 5.215433 4.271964 5.063855 6.529711 7.459188 5.122262 2.912294 8.922570 4.081543 2.767647 9.854427 9.560293 11.201817 10.945929 11.696270 1.107090 7.288065 4.885175 5.148675 6.788059 7.228560 7.484965 7.099519 8.038736 6.105281 2.437539 9.632256 9.085803 11.972908 11.527622 4.146066 1.809840 0.000000 2.052451 4.541717 14.147339 8.231483 7.675689 6.144703 5.419814 6.408708 7.760363 8.458607 5.711071 4.006092 9.950960 4.420448 3.340683 10.714927 10.764298 12.098461 12.146817 12.756474 1.099930 8.092839 6.178996 6.692257 7.817043 8.560118 8.289045 8.245184 9.250806 6.560066 3.739233 10.323710 10.412786 12.764304 12.826662 3.736510 1.805805 1.806067 0.000000 12.672395 11.380150 0.989276 6.690362 6.990733 8.491590 9.375827 9.074349 7.843042 6.231853 9.187285 10.751539 4.727568 10.571653 11.290397 4.419995 3.943512 3.244632 2.541998 1.987078 13.594736 6.946977 9.981023 9.052307 8.166351 7.748654 6.781619 6.590225 5.764853 8.790105 11.482968 5.373736 4.665566 3.567725 2.386010 12.309180 13.635938 13.427502 14.583066 0.000000 C17H19NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,14,15,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s1s12s14;s13;s13;s16;s17;s3s18s19;s1;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8190854 0.1215815 0.1099710 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= 11384 LenP2D= 36240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.17D-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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.069808769917 -938.151060143607 -0.081251373690 -938.347076602721 -0.196016459114 -938.364746256055 -0.017669653334 -938.395195037687 -0.030448781632 -938.397373335921 -0.002178298234 -938.397452049260 -0.000078713340 -938.397473857859 -0.000021808599 -938.397562438147 -0.000088580287 -938.397561643639 0.000000794508 -938.397562940089 -0.000001296451 -938.397563005303 -0.000000065214 -938.397563024413 -0.000000019110 -938.397563024963 -0.000000000549 -938.397563025101 -0.000000000138 -938.397563025083 0.000000000018 -938.397563025 16 9.337678647196e+02 -5.342145414934e+03 1.893116982619e+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=484409977. 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= 1.31D-14 1.00D-09 XBig12= 5.12D+02 1.03D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.36D+02 2.03D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.96D-01 5.78D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.52D-04 1.06D-03. 81 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.50D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.28D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.52D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.368 10.069 185.351 -9.402 16.499 126.844 485.635 30.141 369.501 -26.352 56.730 234.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3510.100S 2018-04-25T16:09:46.000+02:00 -18.80286 -18.79092 -18.77843 -13.97210 -9.96602 -9.95954 -9.95910 -9.95597 -9.92920 -9.91580 -9.90852 -9.90683 -9.90485 -9.90478 -9.90424 -9.90360 -9.90208 -9.90207 -9.89387 -9.89183 -9.89172 -0.98093 -0.96776 -0.95158 -0.82784 -0.77547 -0.76964 -0.71468 -0.69621 -0.68483 -0.67727 -0.65575 -0.64870 -0.61352 -0.56812 -0.56309 -0.55671 -0.54284 -0.52198 -0.50770 -0.49090 -0.48254 -0.46010 -0.44057 -0.43532 -0.42522 -0.41993 -0.41631 -0.40053 -0.39645 -0.39528 -0.38658 -0.37509 -0.37096 -0.36763 -0.35655 -0.35485 -0.34582 -0.33931 -0.33765 -0.32767 -0.31330 -0.30680 -0.30559 -0.30081 -0.29166 -0.28818 -0.28635 -0.27809 -0.27421 -0.25782 -0.22685 -0.20515 -0.19228 -0.17357 -0.16195 -0.03933 -0.02994 -0.02276 -0.01211 0.02103 0.03324 0.07549 0.08408 0.08846 0.09068 0.09592 0.09717 0.10265 0.11064 0.11969 0.12492 0.13393 0.13552 0.14243 0.15045 0.15563 0.15863 0.16040 0.16265 0.16468 0.16932 0.17288 0.17747 0.18776 0.19354 0.19956 0.20387 0.20608 0.21355 0.22282 0.22537 0.23098 0.23946 0.24343 0.25882 0.27048 0.28121 0.28745 0.28976 0.29145 0.30550 0.30720 0.31251 0.31724 0.32109 0.33057 0.33475 0.33567 0.34627 0.34954 0.35626 0.35975 0.36628 0.36936 0.37413 0.37802 0.38634 0.39247 0.39648 0.40213 0.40954 0.41046 0.42067 0.42175 0.43000 0.43352 0.43607 0.43941 0.45071 0.45685 0.46177 0.46967 0.47493 0.49371 0.50009 0.51104 0.51253 0.52703 0.54486 0.55095 0.56795 0.58529 0.59829 0.60934 0.61387 0.62511 0.64883 0.65111 0.65748 0.67085 0.69665 0.70418 0.71468 0.72215 0.72942 0.73902 0.74618 0.75268 0.77025 0.79223 0.81325 0.81668 0.85080 0.86125 0.86318 0.88430 0.89891 0.91453 0.92264 0.92907 0.94491 0.96387 0.97500 0.98298 0.99450 0.99940 1.01781 1.02779 1.04303 1.04891 1.05338 1.07592 1.08823 1.09156 1.11852 1.12584 1.12992 1.15679 1.16080 1.16879 1.18386 1.19723 1.21933 1.24139 1.26305 1.33063 1.33844 1.35641 1.40615 1.42758 1.44118 1.47001 1.59262 1.72119 1.74259 1.79417 22.28408 22.35056 22.50669 22.52498 22.54223 22.57567 22.58075 22.61464 22.62813 22.65550 22.68849 22.69943 22.70555 22.73262 22.74420 22.78159 22.81986 31.54240 41.52020 41.53283 41.55358 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 O N 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 -0.322726 -0.435340 -0.436102 -0.358126 -0.179716 0.357908 0.316476 -0.516125 -0.439649 -0.616859 -0.511038 -0.531907 0.490979 0.099944 0.209436 -0.382853 -0.404273 -0.352402 -0.392638 0.276814 -0.522945 0.210046 0.202305 0.231679 0.191916 0.212810 0.212679 0.237084 0.284999 0.247144 0.244068 0.235792 0.252233 0.248618 0.217147 0.377934 0.224801 0.226057 0.241831 0.351999 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 O N C C C C C C C C C C C C C C C C C -0.322726 -0.057406 -0.084103 -0.073127 0.030330 0.357908 0.316476 -0.082141 -0.034923 -0.167096 -0.263894 -0.287839 0.490979 0.099944 0.209436 -0.147062 -0.152040 -0.103784 -0.175491 0.276814 0.169744 0.00000 -7.51115153e-01 1.48291191e+00 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