Gaussian 09 GINC-KIMIK2132 CBGUSER 000075589 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,18,16,14,22,13,17,19,20,21,15,8,7,6,12,11,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s3s7;s3;s4s8;s6;s7;s11;s8;s12s13;s14s16;s11;s15;s20;s19s21;s15;s21;s13;s14;s16;s17;s18;s19;s20;s22;s23;s23;s23;s4;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16546.inp" -scrdir="/scratch/" chk=000075589.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075589 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 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 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 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 24 9 10 9 10 11 12 36 37 6 7 8 9 13 10 14 12 16 15 19 17 17 25 18 26 20 23 18 27 28 29 22 30 21 31 22 24 32 33 34 35 38 39 40 1.2301 1.2303 1.4149 1.4148 1.4486 1.4164 1.0082 1.0121 1.3986 1.3986 1.4185 1.48 1.402 1.48 1.4019 1.4025 1.4025 1.3893 1.3897 1.3923 1.3919 1.0868 1.3918 1.0868 1.3949 1.4943 1.3923 1.0853 1.0872 1.0863 1.3949 1.0867 1.395 1.0875 1.3948 1.4913 1.0867 1.0948 1.0947 1.0955 1.0954 1.0946 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 12 12 36 6 6 7 5 5 9 5 5 10 5 5 12 1 1 3 2 2 3 3 3 15 4 4 8 6 6 17 7 7 18 11 11 20 8 8 18 12 12 13 14 14 16 11 11 22 15 15 21 20 20 22 19 19 21 15 15 15 33 33 34 21 21 21 38 38 39 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 11 11 36 37 37 7 8 8 9 13 13 10 14 14 12 16 16 3 6 6 3 7 7 15 19 19 8 17 17 17 25 25 18 26 26 20 23 23 18 27 27 13 28 28 16 29 29 22 30 30 21 31 31 22 24 24 21 32 32 33 34 35 34 35 35 38 39 40 39 40 40 124.1431 117.9386 117.9183 122.5101 119.0183 118.4716 121.7545 119.1211 119.1245 120.1435 120.5233 119.3088 120.14 120.5212 119.3138 119.6305 119.6286 120.741 125.615 117.5318 116.7573 125.6174 117.5252 116.7597 120.4793 118.75 120.7708 121.7684 117.6796 120.552 120.166 121.4099 118.4237 120.1637 121.4191 118.4168 119.6155 121.5315 118.853 120.5455 122.9683 116.4861 120.0018 120.8829 119.1143 120.0114 119.9679 120.0199 119.6183 120.9108 119.4709 120.0017 120.3117 119.6865 120.0009 120.0157 119.9834 119.9929 119.2892 120.7178 110.5935 110.6022 111.8213 109.3444 107.1601 107.1872 111.0434 110.0691 111.262 108.7648 106.9799 108.6201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 36 36 37 37 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 9 9 5 5 14 14 5 5 10 10 5 5 16 16 5 5 12 12 3 3 19 19 3 3 15 15 4 4 8 8 6 6 25 25 7 7 26 26 11 11 23 23 11 11 11 20 20 20 8 8 27 27 11 11 30 30 15 15 31 31 20 20 24 24 20 20 20 22 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 1 6 1 6 2 7 2 7 15 19 15 19 8 17 8 17 9 13 9 13 10 14 10 14 12 16 12 16 1 3 1 3 17 25 17 25 2 3 2 3 18 26 18 26 4 17 4 17 18 27 18 27 20 23 20 23 22 30 22 30 13 28 13 28 12 28 12 28 16 29 16 29 21 31 21 31 33 34 35 33 34 35 14 29 14 29 21 32 21 32 22 24 22 24 19 32 19 32 38 39 40 38 39 40 -173.9412 2.3956 6.1005 -177.5627 -173.7634 2.5383 6.1949 -177.5034 -90.0388 89.9616 90.0002 -89.9994 0.006 -179.946 -179.8971 0.1509 2.6051 -179.2022 -177.4043 0.7883 2.6075 -179.2244 -177.383 0.785 -0.7286 179.2825 179.2622 -0.7268 171.5854 -5.0566 -6.6291 176.7288 -0.2716 179.9595 177.936 -1.8329 171.4856 -5.1246 -6.7045 176.6852 -0.2769 179.9608 177.9062 -1.8561 -179.7951 0.1556 0.1937 -179.8556 0.1637 -179.7763 -179.8251 0.2349 -179.997 -0.0018 0.0026 179.9978 -179.989 -0.0307 0.0114 179.9697 -179.6785 -0.0316 0.3689 -179.9843 -0.3142 -179.9673 179.4615 -0.1916 -0.2989 -179.9612 179.4704 -0.1918 -0.0129 -179.8807 179.9917 0.1239 -60.2036 61.0806 -179.5415 119.7917 -118.9241 0.4538 0.3522 -179.9858 -179.7041 -0.0421 -0.015 179.882 -179.9739 -0.0769 0.0093 -179.9882 179.8779 -0.1197 0.0047 -179.8908 -179.9977 0.1068 -33.4375 87.0606 -152.4805 146.5649 -92.937 27.522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15576 NPrTT= 80752 LenC2= 13324 LenP2D= 42520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.14D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00847 0.00893 0.01109 0.01230 0.01325 0.01420 0.01473 0.01478 0.01614 0.01651 0.01754 0.01777 0.01876 0.01908 0.01941 0.02004 0.02020 0.02075 0.02116 0.02124 0.02133 0.02152 0.02157 0.02157 0.02160 0.02171 0.02173 0.02185 0.02193 0.02199 0.02221 0.04281 0.07130 0.07253 0.07259 0.07292 0.14851 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16050 0.16102 0.16220 0.22019 0.22366 0.22553 0.23224 0.23597 0.24245 0.24382 0.24614 0.24888 0.24947 0.24992 0.24996 0.24999 0.25000 0.25003 0.25149 0.25633 0.27623 0.32985 0.33087 0.33509 0.34121 0.34201 0.34214 0.34270 0.34279 0.34400 0.34729 0.35113 0.35154 0.35186 0.35196 0.35203 0.35231 0.35324 0.35522 0.36672 0.38512 0.39946 0.40982 0.41455 0.42367 0.42574 0.42650 0.43064 0.43889 0.44120 0.45250 0.45619 0.45946 0.46091 0.46351 0.46471 0.46698 0.46747 0.46926 0.47171 0.47717 0.48913 0.86105 0.90390 RFO step: Lambda=-4.93530385D-08. 1 2 0.00145816 0.00000077 0.00000156 0.00000152 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 R43 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 2.39307 2.39242 2.71333 2.68865 2.76335 2.61850 1.91768 1.92120 2.70388 2.70844 2.73047 2.79110 2.66074 2.81891 2.65170 2.74893 2.70122 2.67869 2.65898 2.67816 2.66286 2.06925 2.68315 2.06874 2.67379 2.86360 2.64948 2.07214 2.07154 2.06838 2.66442 2.06954 2.67956 2.07422 2.67790 2.87097 2.07168 2.08977 2.08965 2.08446 2.08716 2.09302 2.08648 2.18046 2.04994 2.05267 2.13337 2.09455 2.05526 2.09457 2.10592 2.08269 2.11806 2.08079 2.08434 2.10719 2.10544 2.07055 2.06956 2.06823 2.14540 2.09473 2.15725 2.03121 2.10927 2.13988 2.03403 2.09455 2.07241 2.11622 2.11209 2.09009 2.08101 2.11643 2.05918 2.10757 2.09702 2.06431 2.12186 2.05285 2.11331 2.11703 2.11584 2.10787 2.05947 2.11266 2.08126 2.08926 2.09715 2.09196 2.09408 2.09492 2.08225 2.10601 2.13554 2.06979 2.07785 2.06515 2.10746 2.11042 2.10166 2.09076 2.09076 1.94018 1.93802 1.93808 1.87633 1.88419 1.88455 1.94749 1.93671 1.94568 1.87171 1.88570 1.87310 -3.09644 0.04512 0.02863 -3.11299 3.09672 -0.04562 -0.02833 3.11252 -1.54837 1.59594 1.57794 -1.56094 0.00545 -3.13679 -3.13997 0.00097 -0.00377 3.13706 -3.14126 -0.00043 0.00328 -3.13770 3.14083 -0.00016 -0.00231 3.13836 -3.13982 0.00084 3.12292 -0.01864 -0.01791 3.12372 0.00235 -3.14053 -3.14000 0.00031 -3.12258 0.01978 0.01842 -3.12241 -0.00072 3.14103 3.14147 0.00003 -3.13905 0.00319 0.00352 -3.13743 -0.00067 -3.14079 3.13996 -0.00017 -3.14003 -0.00078 -0.00122 3.13802 3.14010 0.00204 0.00126 -3.13680 3.14084 0.00001 -0.00139 3.14096 -0.00144 3.13939 3.14147 -0.00088 0.00091 -3.14098 -3.14085 0.00044 -0.00294 3.13846 3.14100 -0.00078 -1.03853 1.04955 -3.13658 2.10063 -2.09447 0.00258 -0.00020 -3.14150 3.13996 -0.00133 0.00283 -3.13842 3.14085 -0.00040 0.00690 -3.11581 -3.13451 0.02597 -0.00675 3.13450 3.11593 -0.02600 -0.57757 1.50866 -2.68774 2.58339 -1.61356 0.47323 -0.00003 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00005 0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 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0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00010 0.00012 -0.00002 -0.00005 0.00005 0.00000 0.00006 -0.00006 0.00000 -0.00008 0.00009 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00001 0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00016 0.00100 -0.00013 0.00071 -0.00030 -0.00096 -0.00001 -0.00067 0.00123 0.00127 0.00096 0.00100 -0.00059 -0.00067 -0.00018 -0.00026 0.00006 0.00007 0.00003 0.00003 -0.00003 -0.00006 0.00001 -0.00003 0.00010 0.00010 0.00007 0.00007 0.00036 -0.00051 0.00036 -0.00051 -0.00010 0.00001 -0.00010 0.00001 -0.00023 0.00044 -0.00020 0.00048 -0.00003 -0.00005 -0.00007 -0.00009 -0.00025 -0.00017 -0.00025 -0.00017 -0.00006 -0.00025 -0.00006 -0.00025 0.00002 0.00006 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00006 0.00019 0.00014 0.00011 0.00006 0.00003 0.00008 -0.00008 -0.00003 0.00005 0.00005 0.00007 0.00008 0.00002 -0.00002 -0.00002 -0.00005 0.00035 0.00032 0.00031 0.00039 0.00036 0.00035 0.00000 -0.00001 0.00018 0.00018 0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00005 0.00002 -0.00001 -0.00037 -0.00040 -0.00039 -0.00042 -0.00044 -0.00043 -0.00008 0.00004 0.00012 -0.00011 0.00003 0.00005 0.00001 0.00000 0.00003 0.00001 0.00010 0.00013 -0.00002 0.00015 -0.00002 -0.00009 0.00002 -0.00001 0.00005 0.00007 0.00009 0.00000 0.00005 0.00000 0.00002 0.00006 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00003 0.00000 0.00002 0.00005 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00009 0.00008 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00010 -0.00003 0.00002 -0.00002 0.00000 0.00013 -0.00011 -0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00007 -0.00004 -0.00001 0.00006 -0.00005 0.00002 -0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00006 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00066 0.00135 0.00005 0.00074 -0.00081 -0.00162 -0.00020 -0.00101 0.00167 0.00172 0.00110 0.00116 -0.00075 -0.00082 -0.00031 -0.00038 -0.00010 -0.00009 -0.00010 -0.00008 -0.00018 -0.00018 -0.00019 -0.00018 0.00026 0.00029 0.00026 0.00030 0.00030 -0.00042 0.00028 -0.00044 -0.00009 -0.00003 -0.00007 -0.00001 0.00016 0.00099 0.00015 0.00098 -0.00004 -0.00013 -0.00004 -0.00013 -0.00033 -0.00026 -0.00037 -0.00030 -0.00019 -0.00037 -0.00016 -0.00033 0.00004 0.00005 -0.00001 0.00000 -0.00007 -0.00001 -0.00001 0.00004 0.00017 -0.00001 0.00010 -0.00008 0.00008 0.00026 0.00002 0.00020 0.00015 0.00028 0.00024 0.00037 0.00003 0.00003 0.00002 0.00002 0.00039 0.00043 0.00038 0.00040 0.00043 0.00039 -0.00003 -0.00016 0.00014 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00006 -0.00001 -0.00002 0.00002 0.00002 -0.00051 -0.00049 -0.00045 -0.00055 -0.00053 -0.00049 2.39300 2.39246 2.71345 2.68854 2.76338 2.61854 1.91769 1.92120 2.70390 2.70844 2.73057 2.79123 2.66072 2.81905 2.65168 2.74884 2.70124 2.67868 2.65903 2.67823 2.66295 2.06925 2.68320 2.06874 2.67381 2.86366 2.64950 2.07217 2.07155 2.06840 2.66444 2.06955 2.67959 2.07422 2.67791 2.87102 2.07169 2.08978 2.08966 2.08450 2.08719 2.09302 2.08651 2.18045 2.04991 2.05271 2.13339 2.09446 2.05534 2.09457 2.10589 2.08272 2.11805 2.08083 2.08431 2.10719 2.10542 2.07058 2.06956 2.06821 2.14541 2.09466 2.15735 2.03117 2.10929 2.13987 2.03403 2.09469 2.07229 2.11620 2.11204 2.09012 2.08103 2.11640 2.05925 2.10753 2.09701 2.06437 2.12181 2.05287 2.11325 2.11706 2.11581 2.10790 2.05948 2.11265 2.08129 2.08925 2.09720 2.09197 2.09402 2.09492 2.08228 2.10598 2.13555 2.06977 2.07787 2.06514 2.10746 2.11043 2.10167 2.09074 2.09078 1.94018 1.93796 1.93807 1.87639 1.88420 1.88455 1.94746 1.93676 1.94566 1.87171 1.88568 1.87313 -3.09578 0.04647 0.02868 -3.11225 3.09591 -0.04724 -0.02852 3.11151 -1.54670 1.59766 1.57904 -1.55978 0.00470 -3.13761 -3.14028 0.00059 -0.00387 3.13697 -3.14136 -0.00052 0.00310 -3.13788 3.14064 -0.00034 -0.00205 3.13865 -3.13956 0.00114 3.12321 -0.01906 -0.01763 3.12328 0.00225 -3.14056 -3.14007 0.00030 -3.12242 0.02076 0.01857 -3.12143 -0.00077 3.14090 3.14143 -0.00009 -3.13938 0.00293 0.00315 -3.13773 -0.00086 -3.14116 3.13980 -0.00050 -3.13999 -0.00073 -0.00124 3.13802 3.14004 0.00202 0.00125 -3.13676 3.14101 0.00000 -0.00129 3.14089 -0.00135 3.13965 3.14150 -0.00069 0.00106 -3.14070 -3.14061 0.00082 -0.00292 3.13850 3.14102 -0.00076 -1.03815 1.04998 -3.13620 2.10103 -2.09404 0.00297 -0.00023 3.14153 3.14010 -0.00132 0.00286 -3.13839 3.14083 -0.00042 0.00689 -3.11586 -3.13452 0.02591 -0.00677 3.13448 3.11595 -0.02599 -0.57808 1.50816 -2.68819 2.58285 -1.61410 0.47274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.006609 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136636e-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 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 24 9 10 9 10 11 12 36 37 6 7 8 9 13 10 14 12 16 15 19 17 17 25 18 26 20 23 18 27 28 29 22 30 21 31 22 24 32 33 34 35 38 39 40 1.2664 1.266 1.4358 1.4228 1.4623 1.3856 1.0148 1.0167 1.4308 1.4332 1.4449 1.477 1.408 1.4917 1.4032 1.4547 1.4294 1.4175 1.4071 1.4172 1.4091 1.095 1.4199 1.0947 1.4149 1.5154 1.402 1.0965 1.0962 1.0945 1.4099 1.0952 1.418 1.0976 1.4171 1.5193 1.0963 1.1059 1.1058 1.1031 1.1045 1.1076 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 12 12 36 6 6 7 5 5 9 5 5 10 5 5 12 1 1 3 2 2 3 3 3 15 4 4 8 6 6 17 7 7 18 11 11 20 8 8 18 12 12 13 14 14 16 11 11 22 15 15 21 20 20 22 19 19 21 15 15 15 33 33 34 21 21 21 38 38 39 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 11 11 36 37 37 7 8 8 9 13 13 10 14 14 12 16 16 3 6 6 3 7 7 15 19 19 8 17 17 17 25 25 18 26 26 20 23 23 18 27 27 13 28 28 16 29 29 22 30 30 21 31 31 22 24 24 21 32 32 33 34 35 34 35 35 38 39 40 39 40 40 124.9312 117.4532 117.6092 122.2333 120.0087 117.7576 120.0098 120.6605 119.3293 121.3558 119.2203 119.4239 120.7331 120.6328 118.6341 118.5768 118.5007 122.9225 120.0192 123.6013 116.3796 120.8524 122.6062 116.5414 120.0091 118.7401 121.2506 121.0137 119.7534 119.2329 121.2627 117.9823 120.7549 120.1505 118.276 121.5735 117.6198 121.0835 121.2966 121.2286 120.7722 117.9991 121.0465 119.2475 119.706 120.158 119.8602 119.9817 120.03 119.3043 120.6654 122.3577 118.59 119.0523 118.3245 120.7484 120.9181 120.4163 119.7919 119.7918 111.164 111.0404 111.0435 107.5056 107.9561 107.9766 111.5827 110.9656 111.4792 107.2408 108.0427 107.3209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 9 9 11 11 9 9 10 10 36 36 37 37 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 9 9 5 5 14 14 5 5 10 10 5 5 16 16 5 5 12 12 3 3 19 19 3 3 15 15 4 4 8 8 6 6 25 25 7 7 26 26 11 11 23 23 11 11 11 20 20 20 8 8 27 27 11 11 30 30 15 15 31 31 20 20 24 24 20 20 20 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 1 6 1 6 2 7 2 7 15 19 15 19 8 17 8 17 9 13 9 13 10 14 10 14 12 16 12 16 1 3 1 3 17 25 17 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179.5938 178.5295 -1.4899 -33.0924 86.4396 -153.996 148.0176 -92.4504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:24,23,18,16,14,22,13,17,19,20,21,15,8,7,6,12,11,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s3s7;s3;s4s8;s6;s7;s11;s8;s12s13;s14s16;s11;s15;s20;s19s21;s15;s21;s13;s14;s16;s17;s18;s19;s20;s22;s23;s23;s23;s4;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702474 0.000000 2.354261 2.354306 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0.75689 0.93808 0.06634 0.23475 0.13354 1.17432 0.81391 0.74868 0.56305 0.92580 0.78718 0.93388 0.18832 0.25433 0.22402 1.17438 0.81397 0.76184 0.35110 0.91528 0.75185 0.93272 -0.12989 0.19634 -0.26556 1.17433 0.81402 0.74973 0.54637 0.92393 0.78191 0.93515 0.11941 0.24768 0.15493 1.17413 0.81425 0.72309 0.73038 0.93619 0.93770 0.88682 0.25109 0.22633 0.17414 1.17415 0.81429 0.72560 0.71559 0.88577 0.93145 0.93983 0.14986 0.23305 0.25036 0.51325 0.21019 0.51325 0.20619 0.52464 0.27108 0.51848 0.25039 0.51988 0.24081 0.51834 0.23384 0.52081 0.23239 0.52041 0.24081 0.51300 0.23871 0.51207 0.23083 0.51566 0.25699 0.49964 0.18367 0.49632 0.18537 0.51407 0.26112 0.51179 0.24987 0.51428 0.26070 5.8669 0.2471 0.4917 5.8926 -86.3770 -142.5622 -135.5102 2.0820 -0.7789 -2.3401 35.1061 -21.0791 -14.0270 2.0820 -0.7789 -2.3401 193.9654 -0.8064 -10.5499 84.7286 30.4933 -0.5062 -34.7218 -0.3770 0.8275 1.6564 -7123.4962 -1693.2202 -640.3417 153.4012 23.4872 21.4477 -12.3507 14.7099 4.6698 -1678.6162 -1667.5528 -437.3625 -11.0782 -4.2992 -2.5346 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,18,16,14,22,13,17,19,20,21,15,8,7,6,12,11,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s3s7;s3;s4s8;s6;s7;s11;s8;s12s13;s14s16;s11;s15;s20;s19s21;s15;s21;s13;s14;s16;s17;s18;s19;s20;s22;s23;s23;s23;s4;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680626 0.000000 2.341924 2.339773 0.000000 6.493331 7.372922 6.529654 0.000000 3.704402 3.705296 2.860302 3.769927 0.000000 2.419781 4.177250 2.475402 4.256080 1.430830 0.000000 4.182053 2.421417 2.479147 4.955379 1.433242 2.480482 0.000000 4.916791 4.904128 4.305120 2.472489 1.444901 2.498712 2.484087 0.000000 1.266359 3.674152 1.435832 5.732315 2.535367 1.476984 2.916286 3.859048 0.000000 3.665513 1.266015 1.422772 6.291063 2.542543 2.911510 1.491700 3.858815 2.534827 0.000000 2.751109 2.757837 1.462301 7.966730 4.322449 3.810422 3.817498 5.767201 2.477072 2.467993 0.000000 5.140391 6.180148 5.168792 1.385649 2.492908 2.870754 3.803547 1.454671 4.347345 5.035413 6.595496 0.000000 2.874705 5.585199 3.767023 3.718505 2.448814 1.408003 3.760028 2.855036 2.491431 4.319510 4.966917 2.460494 0.000000 5.584848 2.851213 3.756467 5.183523 2.464287 3.766509 1.403219 2.856463 4.319354 2.490052 4.956785 4.310657 4.913038 0.000000 3.379201 3.413256 2.494196 8.770190 5.190616 4.653813 4.671375 6.607431 3.329716 3.336270 1.417500 7.408999 5.728306 5.734640 0.000000 6.159991 5.099048 5.135751 2.945544 2.470236 3.787545 2.829030 1.429425 5.005387 4.320378 6.563062 2.533690 4.283591 2.445804 7.383236 0.000000 4.283454 6.435378 4.930415 2.424387 2.838120 2.455077 4.271357 2.477537 3.796383 5.193147 6.237629 1.417222 1.409125 5.131646 7.010071 3.805905 0.000000 6.438465 4.270581 4.925788 4.347050 2.846669 4.277416 2.446725 2.467202 5.192352 3.801622 6.234824 3.813222 5.123288 1.419862 7.020942 1.402047 4.944023 0.000000 3.424135 3.402928 2.469185 8.705311 5.137128 4.621164 4.616903 6.544502 3.327039 3.303193 1.407071 7.350742 5.699838 5.671030 2.461423 7.311751 6.966969 6.949254 0.000000 4.402452 4.430790 3.770552 10.147685 6.558855 5.975215 5.990579 7.988347 4.578537 4.580940 2.422996 8.777420 6.991602 6.993328 1.414910 8.750111 8.317932 8.326023 2.803879 0.000000 4.875674 4.887623 4.293649 10.767673 7.153099 6.551510 6.560379 8.597526 5.117146 5.110711 2.831564 9.388388 7.557572 7.547388 2.481961 9.356382 8.906443 8.904938 2.453400 1.417962 0.000000 4.447774 4.434084 3.767361 10.094358 6.522695 5.956793 5.955361 7.940758 4.586736 4.567354 2.439978 8.731946 6.973810 6.947132 2.848072 8.693680 8.285707 8.270013 1.409948 2.434231 1.417081 0.000000 3.687864 3.739492 2.931377 8.381666 5.025514 4.574509 4.600786 6.320857 3.523630 3.543726 2.554129 7.082205 5.570432 5.594742 1.515351 7.064649 6.737521 6.762283 3.851914 2.554570 3.870488 4.363420 0.000000 6.238876 6.275410 5.812658 12.272809 8.671940 8.043002 8.062099 10.116306 6.593066 6.599452 4.350574 10.891328 8.998722 9.005956 3.868789 10.866893 10.366309 10.380392 3.850013 2.553731 1.519252 2.555117 5.105728 0.000000 2.528782 6.170885 4.088310 4.604408 3.431513 2.151344 4.628948 3.949925 2.666577 4.928461 5.051695 3.454678 1.094999 5.873559 5.724817 5.378173 2.182367 6.185235 5.713753 6.872493 7.397909 6.869083 5.634417 8.763143 0.000000 6.160981 2.495735 4.068934 6.261147 3.444113 4.629227 2.150084 3.950986 4.922894 2.659153 5.031593 5.404897 5.870492 1.094729 5.727323 3.446285 6.191218 2.200488 5.667794 6.868624 7.377183 6.825383 5.661928 8.767098 6.774213 0.000000 7.103637 6.165250 6.213955 2.653333 3.474846 4.692959 3.925009 2.202154 5.997512 5.415959 7.649420 2.795008 4.958339 3.426286 8.460083 1.096529 4.199534 2.147460 8.385362 9.834523 10.448844 9.773322 8.089471 11.960520 6.042305 4.337448 0.000000 4.935006 7.509027 5.898085 2.651948 3.934280 3.441778 5.367505 3.470912 4.663105 6.258430 7.136971 2.174467 2.172157 6.205019 7.868771 4.700841 1.096213 5.926962 7.829039 9.136014 9.713621 9.105269 7.575792 11.137303 2.512324 7.272976 4.917750 0.000000 7.511383 4.925453 5.894362 5.003743 3.941205 5.371932 3.435655 3.456478 6.257803 4.671178 7.136081 4.698188 6.193282 2.182098 7.884897 2.167372 5.922436 1.094540 7.810040 9.149426 9.715198 9.088799 7.608485 11.159289 7.263686 2.538064 2.463872 6.857214 0.000000 3.596624 3.549737 2.666366 8.316776 4.898547 4.458914 4.442546 6.220379 3.373270 3.336367 2.165097 7.006684 5.495814 5.449956 3.445191 6.961839 6.674702 6.642187 1.095153 3.898927 3.449262 2.182287 4.718475 4.735298 5.576157 5.507815 7.999889 7.530177 7.492816 0.000000 5.164475 5.200311 4.655310 10.857824 7.334712 6.752799 6.771538 8.734679 5.396277 5.403164 3.416639 9.503943 7.719313 7.727513 2.166369 9.479695 9.030840 9.044586 3.901505 1.097631 2.174169 3.428182 2.747366 2.749757 7.565432 7.570870 10.550235 9.820232 9.841007 4.996537 0.000000 5.225330 5.197319 4.641750 10.757085 7.266051 6.713296 6.705471 8.645554 5.399347 5.373256 3.431672 9.417493 7.680219 7.642486 3.944331 9.375192 8.966924 8.941527 2.173883 3.432049 2.180297 1.096285 5.459674 2.765027 7.550388 7.491268 10.436643 9.758410 9.729512 2.513211 4.339122 0.000000 4.196901 3.109333 2.904660 8.010294 4.627144 4.495325 4.003799 5.849841 3.695720 3.050268 2.875801 6.765609 5.616036 4.806234 2.174681 6.408260 6.641871 5.972270 4.206605 3.287242 4.519016 4.871800 1.105858 5.791831 5.886801 4.791728 7.422128 7.558401 6.740906 4.953679 3.518069 5.946342 0.000000 3.049749 4.248601 2.910922 7.718083 4.631369 3.978687 4.527714 5.857789 3.026769 3.721377 2.877999 6.429314 4.779586 5.650555 2.173085 6.757583 5.947367 6.675313 4.209185 3.283810 4.515505 4.872395 1.105797 5.777265 4.756233 5.923748 7.738415 6.706090 7.598778 4.959045 3.514222 5.948335 1.783640 0.000000 4.585610 4.637365 4.020576 9.333730 6.080372 5.618052 5.644435 7.333546 4.570796 4.590053 3.466976 8.061953 6.533482 6.559304 2.171039 8.046096 7.688576 7.715538 4.632129 2.652518 4.069361 4.869445 1.103050 5.052433 6.522778 6.553008 9.048251 8.477749 8.513999 5.592428 2.380511 5.946798 1.786547 1.786730 0.000000 7.227238 7.520962 6.982676 1.014791 4.132955 4.886719 5.113671 2.704445 6.352971 6.544616 8.441688 2.109457 4.561832 5.062035 9.252216 2.644391 3.358734 4.001028 9.179317 10.642922 11.268014 10.582050 8.842539 12.784170 5.513926 6.088206 2.004810 3.665823 4.464933 8.769998 11.353124 11.239298 8.359189 8.263053 9.793729 0.000000 6.890628 8.250493 7.220887 1.016656 4.579546 4.831400 5.850515 3.393116 6.280550 7.121767 8.623569 2.088711 4.024352 6.170092 9.406478 3.962130 2.620910 5.363461 9.345395 10.765265 11.381403 10.714278 9.006396 12.868763 4.736845 7.254190 3.620714 2.407433 6.009076 8.954545 11.460635 11.363448 8.718087 8.259075 9.932855 1.739074 0.000000 6.880595 6.546286 6.310790 12.798590 9.154038 8.598620 8.463279 10.593793 7.170050 6.986073 4.869353 11.423416 9.599396 9.331069 4.126574 11.280474 10.951172 10.723129 4.598352 2.732734 2.182309 3.419465 5.145283 1.104479 9.403751 9.017318 12.375300 11.747416 11.455799 5.553186 2.529597 3.743336 5.777449 5.927376 4.885072 13.276189 13.422610 0.000000 6.299072 7.063790 6.279790 12.582464 9.109231 8.327602 8.650569 10.546143 6.852730 7.233404 4.845414 11.197333 9.145800 9.695577 4.343786 11.406293 10.542722 11.033682 4.357723 3.061125 2.176927 3.105499 5.513170 1.107578 8.779882 9.552733 12.489881 11.230689 11.870548 5.208023 3.146795 3.235994 6.340517 6.026121 5.408370 13.164656 13.106825 1.780939 0.000000 6.868957 6.579643 6.307900 12.756411 9.133414 8.574227 8.457082 10.565947 7.155893 6.994832 4.874117 11.385874 9.564542 9.328706 4.636454 11.257271 10.910631 10.711187 4.102000 3.435966 2.180743 2.709476 5.969572 1.104120 9.366895 9.026653 12.347986 11.701127 11.446650 4.813592 3.758798 2.500579 6.558072 6.667247 6.006739 13.235462 13.375664 1.787278 1.781566 0.000000 0.5988050 0.1367019 0.1213197 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= 262 262 262 262 262 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 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= 15576 NPrTT= 80752 LenC2= 13267 LenP2D= 42233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.16D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.90754213002 -1030.03394752563 -0.126405395607 -1030.16045344860 -0.126505922969 -1029.53520455565 0.625248892946 -1030.34785269500 -0.812648139346 -1030.38373148373 -0.035878788733 -1030.38626515219 -0.002533668463 -1030.38644273645 -0.000177584260 -1030.38648403858 -0.000041302130 -1030.38649064788 -0.000006609299 -1030.38643798612 0.000052661757 -1030.38643803835 -0.000000052225 -1030.38643836697 -0.000000328619 -1030.38643861370 -0.000000246732 -1030.38643868040 -0.000000066702 -1030.38643868253 -0.000000002127 -1030.38643868269 -0.000000000156 -1030.38643868274 -0.000000000056 -1030.38643868270 0.000000000040 -1030.38643868 19 1.026756172594e+03 -6.280107237550e+03 2.283292087230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30821251e+00 9.72117578e-02 1.93440021e-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 7 6 6 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 -0.043792615 0.037575268 0.001376392 -0.043599287 -0.033826745 -0.002141865 -0.009885017 -0.003178549 0.000861658 -0.022409366 0.000143472 -0.000317537 0.013266990 0.003718861 0.000065548 -0.017773866 0.007542289 -0.002770101 -0.006467145 -0.010706118 0.001852995 0.006578567 -0.013853350 0.000499805 0.043944169 -0.019296622 0.004339240 0.035398598 0.019917772 -0.002562475 0.010189650 -0.000139042 -0.009356353 0.051758580 0.021002904 0.000338676 -0.005181695 0.001341672 -0.000160756 -0.015127617 -0.002181648 -0.000064416 -0.001465232 -0.000062569 0.022914504 0.004487146 -0.017649303 0.000585012 -0.000205331 0.010819661 -0.000214719 0.015628922 -0.002404307 0.000497791 0.000582090 0.001182521 -0.011631573 -0.000522105 0.000316234 -0.002334421 -0.013275299 -0.001714289 -0.001215991 0.003964978 0.000512816 -0.009461977 0.003329064 -0.000480199 0.006046923 -0.008222676 -0.003298607 -0.000892911 -0.007691310 0.001015853 0.000210881 -0.008288416 -0.000482361 -0.000631864 0.007003026 0.002705703 0.000064266 0.004643495 0.003772170 -0.000198163 0.002730636 -0.005020037 0.000345587 0.005306448 -0.000289821 -0.003415335 -0.002003781 -0.000497216 0.005168215 -0.004291656 -0.000110432 -0.004704701 0.006764853 -0.004117856 0.001972584 0.006890691 0.003575271 0.001788092 -0.004230955 -0.000041017 0.002727942 0.003002441 -0.004133134 0.000117893 0.002030076 0.002670727 -0.000038141 -0.004018661 -0.000689842 0.005253276 -0.005921861 0.006274205 0.000518687 -0.003126530 0.000085666 -0.005432669 0.051758580 0.012250892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.41063683241 -1030.41065910835 -0.000022275940 -1030.41065878884 0.000000319510 -1030.41065920251 -0.000000413672 -1030.41065923484 -0.000000032335 -1030.41065924340 -0.000000008560 -1030.41065924366 -0.000000000259 -1030.41065924368 -0.000000000013 -1030.41065924368 -0.000000000009 -1030.41065924 9 1.025294753248e+03 -6.232946622682e+03 2.260640051198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V -18.740143 -18.736064 -14.046755 -14.041266 -10.008982 -10.005237 -9.982666 -9.939749 -9.938666 -9.935158 -9.931110 -9.931005 -9.925559 -9.923890 -9.922703 -9.919101 -9.919069 -9.907744 -9.905948 -9.896093 -9.891362 -9.889843 -9.883869 -9.880619 -0.961376 -0.941705 -0.875847 -0.854843 -0.810948 -0.769472 -0.763342 -0.727431 -0.698002 -0.693174 -0.680408 -0.678211 -0.623255 -0.612751 -0.611526 -0.585187 -0.578946 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2.265316 2.549512 2.719432 2.532411 3.113003 2.981297 2.863829 2.882255 2.870700 2.872431 2.802520 3.001467 2.923336 2.870371 2.889198 3.005600 2.921053 2.926409 2.791852 2.887869 2.706857 2.611595 2.692321 2.809998 2.791921 2.764442 2.722972 3.062692 2.730041 2.969462 2.776762 2.821978 2.798345 2.989087 2.945008 2.899285 2.781701 2.749937 2.729748 2.740582 3.035162 3.276642 2.996846 2.967548 4.369974 5.252905 5.219782 57.412247 57.407753 57.406473 57.410655 57.413560 57.407911 57.408801 57.405460 57.407595 57.404691 57.395954 57.395683 57.399005 57.390855 57.401131 57.395893 57.395678 57.392178 57.380948 57.385846 80.071222 80.072531 105.842009 105.841921 1.025294753248D+03 PT3312S 2017-06-10T08:52:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C 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 -0.200468 -0.193351 -0.331649 -0.692603 0.195876 0.108453 0.111870 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0.93703 0.75914 0.01171 0.10617 0.24290 1.17439 0.81399 0.75613 0.52567 0.92992 0.75801 0.92778 0.06646 0.24053 0.12701 1.17437 0.81396 0.74825 0.57944 0.91519 0.78042 0.92473 0.17230 0.26327 0.20898 1.17443 0.81403 0.75943 0.38793 0.89999 0.74979 0.91861 -0.12765 0.20059 -0.24689 1.17438 0.81406 0.74972 0.56064 0.91447 0.77570 0.92681 0.10638 0.25360 0.14657 1.17417 0.81428 0.72150 0.74127 0.92815 0.93229 0.87776 0.25167 0.22802 0.17584 1.17419 0.81432 0.72353 0.73049 0.87254 0.92453 0.93400 0.15303 0.23444 0.25461 0.50924 0.21590 0.50863 0.21012 0.51949 0.27867 0.51421 0.26124 0.51531 0.24913 0.51441 0.24670 0.51676 0.25045 0.51620 0.25397 0.50815 0.24157 0.50791 0.23861 0.51208 0.26525 0.49561 0.18284 0.49304 0.18389 0.51016 0.26507 0.50691 0.25731 0.51052 0.26586 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 N C C 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 -0.223936 -0.219860 -0.365105 -0.674130 0.189779 0.168326 0.161414 0.322472 -0.002814 -0.005588 0.381438 0.309030 -0.385567 -0.373472 0.386227 -0.391020 -0.476394 -0.261529 -0.319886 -0.580907 0.469722 -0.422334 -0.844951 -0.815699 0.274867 0.281257 0.201841 0.224547 0.235559 0.238894 0.232787 0.229822 0.250283 0.253482 0.222665 0.321549 0.323069 0.224767 0.235773 0.223620 0.00000 2.84041317e+00 1.52933665e-01 1.19406322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2196 0.3887 0.3035 7.2364 -82.1835 -143.1560 -136.1700 2.7117 -0.7728 0.0508 38.3197 -22.6528 -15.6668 2.7117 -0.7728 0.0508 227.2045 1.9845 -12.3115 90.5709 38.8255 -5.0873 -35.6283 -0.4522 -1.7622 1.4596 -7038.8215 -1737.1619 -658.9538 183.7792 16.5624 16.3189 -8.7225 15.9691 -11.0062 -1719.0574 -1710.1984 -450.0124 -1.5468 -2.1238 -1.3560 0 -1030.4106592 5.287E-9 1.811E-5 28.4897255,-16.8418354,-11.6478901,2.0160741,-0.5745815,0.0378054 C01 [X(C20H16N2O2)] 2.8404132 0.1529337 0.1194063 @ -0.000000952 -0.000035740 0.000001173 -0.000022503 -0.000016442 -0.000004277 0.000008680 -0.000035616 -0.000040574 0.000027181 -0.000017884 -0.000002378 -0.000037366 -0.000013090 0.000004053 0.000056884 0.000001650 -0.000015369 0.000038724 -0.000006794 -0.000012307 0.000065132 0.000028926 -0.000003278 -0.000029171 0.000078301 0.000039827 -0.000023175 0.000017527 0.000026229 -0.000001891 0.000001575 0.000020113 -0.000015379 -0.000018793 0.000001459 -0.000059367 -0.000005337 -0.000002030 -0.000043380 0.000005503 -0.000005395 -0.000014582 0.000011284 -0.000003998 -0.000005376 -0.000022846 0.000004095 0.000023432 0.000016613 -0.000000416 0.000018884 0.000008066 0.000005234 0.000007323 -0.000004355 -0.000015189 0.000000549 0.000008677 -0.000001898 -0.000003381 -0.000001653 -0.000004231 -0.000000089 -0.000004521 -0.000000272 0.000018028 -0.000002015 0.000015134 -0.000014181 0.000011957 -0.000001581 0.000004225 0.000002559 -0.000000108 0.000001444 -0.000004160 0.000003990 0.000014814 0.000002582 -0.000008855 0.000001404 0.000002278 -0.000000611 0.000006294 -0.000004727 -0.000001289 0.000000745 -0.000001158 -0.000004972 0.000000727 0.000001994 0.000004425 -0.000001982 0.000000798 -0.000005653 0.000005724 -0.000002319 0.000000480 0.000000156 0.000006614 -0.000003464 -0.000007833 -0.000001713 0.000004319 -0.000002536 -0.000011890 0.000010425 -0.000009724 0.000003841 -0.000004211 -0.000002474 -0.000004115 0.000005548 -0.000003725 0.000003212 0.000004260 -0.000001281 0.000001210 -0.000008409 300.2261999999998 AuxInfo=1/0/N:24,23,18,16,14,22,13,17,19,20,21,15,8,7,6,12,11,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s3s7;s3;s4s8;s6;s7;s11;s8;s12s13;s14s16;s11;s15;s20;s19s21;s15;s21;s13;s14;s16;s17;s18;s19;s20;s22;s23;s23;s23;s4;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000075589 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,18,16,14,22,13,17,19,20,21,15,8,7,6,12,11,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s3s7;s3;s4s8;s6;s7;s11;s8;s12s13;s14s16;s11;s15;s20;s19s21;s15;s21;s13;s14;s16;s17;s18;s19;s20;s22;s23;s23;s23;s4;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2878.inp" -scrdir="/scratch/" chk=000075589-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 000075589 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 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 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| 0.000079 0.000017 0.109131 0.027319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.038350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.6011256194 272 640 272 83 83 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,18,16,14,22,13,17,19,20,21,15,8,7,6,12,11,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s3s7;s3;s4s8;s6;s7;s11;s8;s12s13;s14s16;s11;s15;s20;s19s21;s15;s21;s13;s14;s16;s17;s18;s19;s20;s22;s23;s23;s23;s4;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680626 0.000000 2.341924 2.339774 0.000000 6.493331 7.372923 6.529654 0.000000 3.704402 3.705296 2.860302 3.769927 0.000000 2.419781 4.177250 2.475403 4.256080 1.430830 0.000000 4.182053 2.421418 2.479148 4.955380 1.433242 2.480481 0.000000 4.916790 4.904128 4.305120 2.472490 1.444901 2.498711 2.484087 0.000000 1.266359 3.674152 1.435832 5.732315 2.535367 1.476984 2.916286 3.859047 0.000000 3.665513 1.266015 1.422772 6.291064 2.542544 2.911511 1.491701 3.858816 2.534827 0.000000 2.751108 2.757837 1.462301 7.966731 4.322449 3.810422 3.817498 5.767201 2.477072 2.467992 0.000000 5.140391 6.180148 5.168792 1.385649 2.492909 2.870754 3.803547 1.454671 4.347345 5.035414 6.595496 0.000000 2.874705 5.585199 3.767023 3.718505 2.448815 1.408003 3.760028 2.855036 2.491431 4.319510 4.966916 2.460495 0.000000 5.584847 2.851213 3.756467 5.183523 2.464286 3.766509 1.403219 2.856463 4.319354 2.490052 4.956785 4.310657 4.913037 0.000000 3.379201 3.413256 2.494196 8.770191 5.190616 4.653814 4.671375 6.607431 3.329717 3.336269 1.417501 7.408999 5.728306 5.734640 0.000000 6.159990 5.099048 5.135751 2.945544 2.470236 3.787544 2.829030 1.429425 5.005386 4.320379 6.563061 2.533690 4.283591 2.445804 7.383236 0.000000 4.283454 6.435378 4.930414 2.424388 2.838120 2.455076 4.271356 2.477536 3.796382 5.193148 6.237629 1.417222 1.409125 5.131645 7.010071 3.805904 0.000000 6.438464 4.270581 4.925788 4.347051 2.846668 4.277416 2.446725 2.467202 5.192352 3.801622 6.234823 3.813223 5.123289 1.419861 7.020942 1.402048 4.944024 0.000000 3.424135 3.402928 2.469185 8.705311 5.137128 4.621164 4.616903 6.544502 3.327039 3.303193 1.407071 7.350742 5.699838 5.671030 2.461423 7.311751 6.966969 6.949254 0.000000 4.402453 4.430790 3.770553 10.147685 6.558856 5.975216 5.990580 7.988347 4.578537 4.580940 2.422997 8.777421 6.991602 6.993328 1.414910 8.750111 8.317933 8.326023 2.803879 0.000000 4.875675 4.887623 4.293649 10.767674 7.153099 6.551511 6.560379 8.597526 5.117146 5.110710 2.831564 9.388388 7.557571 7.547388 2.481961 9.356382 8.906443 8.904937 2.453401 1.417963 0.000000 4.447774 4.434083 3.767361 10.094358 6.522695 5.956793 5.955361 7.940758 4.586737 4.567353 2.439979 8.731946 6.973809 6.947132 2.848072 8.693679 8.285707 8.270013 1.409948 2.434232 1.417081 0.000000 3.687865 3.739491 2.931377 8.381667 5.025514 4.574509 4.600786 6.320856 3.523630 3.543726 2.554129 7.082206 5.570432 5.594742 1.515351 7.064649 6.737521 6.762282 3.851914 2.554570 3.870488 4.363420 0.000000 6.238876 6.275410 5.812659 12.272810 8.671941 8.043003 8.062100 10.116306 6.593067 6.599452 4.350575 10.891329 8.998723 9.005957 3.868790 10.866893 10.366310 10.380392 3.850014 2.553731 1.519252 2.555118 5.105728 0.000000 2.528781 6.170885 4.088309 4.604408 3.431513 2.151344 4.628948 3.949924 2.666576 4.928461 5.051695 3.454677 1.094998 5.873558 5.724818 5.378172 2.182366 6.185235 5.713752 6.872493 7.397910 6.869083 5.634417 8.763144 0.000000 6.160980 2.495735 4.068934 6.261147 3.444112 4.629227 2.150084 3.950986 4.922893 2.659153 5.031593 5.404897 5.870492 1.094729 5.727322 3.446285 6.191217 2.200487 5.667794 6.868624 7.377184 6.825383 5.661927 8.767098 6.774212 0.000000 7.103636 6.165250 6.213954 2.653333 3.474845 4.692958 3.925009 2.202154 5.997512 5.415959 7.649420 2.795009 4.958339 3.426285 8.460082 1.096528 4.199534 2.147461 8.385361 9.834523 10.448844 9.773321 8.089471 11.960520 6.042304 4.337447 0.000000 4.935006 7.509027 5.898085 2.651948 3.934280 3.441778 5.367505 3.470912 4.663105 6.258430 7.136970 2.174467 2.172158 6.205019 7.868771 4.700841 1.096213 5.926963 7.829039 9.136014 9.713621 9.105268 7.575792 11.137304 2.512324 7.272976 4.917750 0.000000 7.511383 4.925453 5.894362 5.003744 3.941204 5.371932 3.435655 3.456478 6.257803 4.671178 7.136081 4.698188 6.193283 2.182098 7.884896 2.167373 5.922436 1.094540 7.810040 9.149427 9.715197 9.088799 7.608485 11.159289 7.263686 2.538063 2.463872 6.857214 0.000000 3.596624 3.549738 2.666367 8.316777 4.898547 4.458914 4.442546 6.220379 3.373271 3.336367 2.165097 7.006685 5.495814 5.449956 3.445191 6.961839 6.674702 6.642187 1.095153 3.898928 3.449262 2.182287 4.718476 4.735299 5.576157 5.507815 7.999889 7.530177 7.492816 0.000000 5.164475 5.200310 4.655310 10.857824 7.334712 6.752799 6.771538 8.734679 5.396277 5.403164 3.416639 9.503943 7.719313 7.727512 2.166369 9.479695 9.030840 9.044585 3.901505 1.097631 2.174169 3.428182 2.747366 2.749758 7.565432 7.570870 10.550234 9.820232 9.841007 4.996538 0.000000 5.225331 5.197319 4.641750 10.757086 7.266052 6.713297 6.705472 8.645555 5.399348 5.373256 3.431673 9.417493 7.680219 7.642486 3.944332 9.375193 8.966924 8.941527 2.173884 3.432050 2.180297 1.096285 5.459675 2.765027 7.550389 7.491269 10.436643 9.758410 9.729512 2.513211 4.339123 0.000000 4.196901 3.109333 2.904660 8.010295 4.627144 4.495325 4.003799 5.849841 3.695721 3.050268 2.875801 6.765609 5.616037 4.806235 2.174681 6.408260 6.641871 5.972270 4.206605 3.287242 4.519016 4.871800 1.105857 5.791832 5.886801 4.791728 7.422127 7.558401 6.740906 4.953679 3.518068 5.946343 0.000000 3.049749 4.248601 2.910923 7.718084 4.631369 3.978688 4.527715 5.857789 3.026769 3.721377 2.877999 6.429314 4.779586 5.650555 2.173084 6.757583 5.947368 6.675313 4.209185 3.283810 4.515505 4.872395 1.105797 5.777265 4.756234 5.923748 7.738415 6.706090 7.598779 4.959045 3.514221 5.948336 1.783640 0.000000 4.585611 4.637365 4.020577 9.333731 6.080372 5.618052 5.644436 7.333546 4.570797 4.590053 3.466977 8.061954 6.533482 6.559305 2.171039 8.046097 7.688576 7.715538 4.632130 2.652518 4.069361 4.869446 1.103051 5.052433 6.522779 6.553008 9.048251 8.477750 8.513999 5.592429 2.380511 5.946799 1.786547 1.786730 0.000000 7.227237 7.520962 6.982676 1.014792 4.132955 4.886719 5.113670 2.704445 6.352970 6.544616 8.441687 2.109457 4.561832 5.062034 9.252216 2.644390 3.358734 4.001028 9.179317 10.642922 11.268015 10.582049 8.842539 12.784170 5.513926 6.088205 2.004810 3.665824 4.464933 8.769998 11.353124 11.239299 8.359189 8.263053 9.793729 0.000000 6.890627 8.250492 7.220886 1.016655 4.579546 4.831399 5.850514 3.393115 6.280549 7.121767 8.623568 2.088710 4.024352 6.170091 9.406477 3.962129 2.620909 5.363461 9.345394 10.765265 11.381402 10.714277 9.006396 12.868763 4.736845 7.254189 3.620713 2.407433 6.009076 8.954544 11.460634 11.363448 8.718087 8.259075 9.932855 1.739074 0.000000 6.880596 6.546286 6.310791 12.798591 9.154038 8.598621 8.463280 10.593793 7.170051 6.986073 4.869354 11.423417 9.599397 9.331069 4.126574 11.280474 10.951173 10.723129 4.598353 2.732734 2.182310 3.419465 5.145283 1.104479 9.403752 9.017318 12.375300 11.747416 11.455798 5.553186 2.529597 3.743337 5.777449 5.927376 4.885072 13.276190 13.422610 0.000000 6.299073 7.063790 6.279790 12.582465 9.109232 8.327602 8.650569 10.546143 6.852730 7.233404 4.845414 11.197333 9.145799 9.695578 4.343786 11.406293 10.542722 11.033682 4.357723 3.061125 2.176927 3.105499 5.513170 1.107578 8.779882 9.552733 12.489880 11.230689 11.870548 5.208023 3.146796 3.235994 6.340517 6.026121 5.408370 13.164656 13.106825 1.780940 0.000000 6.868957 6.579643 6.307900 12.756412 9.133414 8.574228 8.457082 10.565947 7.155894 6.994831 4.874117 11.385874 9.564541 9.328706 4.636454 11.257272 10.910631 10.711187 4.102001 3.435966 2.180743 2.709477 5.969573 1.104120 9.366895 9.026653 12.347986 11.701127 11.446649 4.813592 3.758799 2.500579 6.558072 6.667247 6.006739 13.235462 13.375664 1.787278 1.781566 0.000000 C20H16N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,18,16,14,22,13,17,19,20,21,15,8,7,6,12,11,5,10,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s3s7;s3;s4s8;s6;s7;s11;s8;s12s13;s14s16;s11;s15;s20;s19s21;s15;s21;s13;s14;s16;s17;s18;s19;s20;s22;s23;s23;s23;s4;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5988050 0.1367019 0.1213197 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= 15576 NPrTT= 80752 LenC2= 13267 LenP2D= 42233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.16D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.94933083911 -1030.04770003350 -0.098369194388 -1030.15845455513 -0.110754521633 -1029.51389762916 0.644556925974 -1030.37897816225 -0.865080533091 -1030.40513363562 -0.026155473372 -1030.41014382947 -0.005010193848 -1030.41052446968 -0.000380640209 -1030.41059898780 -0.000074518119 -1030.41060688251 -0.000007894707 -1030.41066014736 -0.000053264856 -1030.41065894877 0.000001198596 -1030.41066073903 -0.000001790266 -1030.41066074788 -0.000000008849 -1030.41066082634 -0.000000078464 -1030.41066082961 -0.000000003264 -1030.41066083003 -0.000000000423 -1030.41066083007 -0.000000000041 -1030.41066083006 0.000000000018 -1030.41066083 19 1.025294761556e+03 -6.232946559636e+03 2.260640011631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447804. 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= 37128 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= 1.57D-14 1.00D-09 XBig12= 1.32D+03 2.85D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 4.88D+02 4.20D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.78D+00 9.84D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.04D-03 3.03D-03. 95 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.98D-07 3.40D-05. 19 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.25D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 5.95D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.947 1.020 231.847 -5.133 -0.114 146.615 762.981 1.390 546.908 -7.555 -0.281 270.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4514.800S 2017-06-10T09:11:58.000+02:00 -18.74014 -18.73606 -14.04675 -14.04127 -10.00898 -10.00524 -9.98267 -9.93975 -9.93867 -9.93516 -9.93111 -9.93100 -9.92556 -9.92389 -9.92270 -9.91910 -9.91907 -9.90774 -9.90595 -9.89609 -9.89136 -9.88984 -9.88387 -9.88062 -0.96138 -0.94171 -0.87585 -0.85484 -0.81095 -0.76947 -0.76334 -0.72743 -0.69800 -0.69317 -0.68041 -0.67821 -0.62325 -0.61275 -0.61153 -0.58519 -0.57895 -0.57112 -0.53643 -0.52213 -0.51635 -0.50247 -0.48639 -0.47804 -0.45744 -0.44320 -0.42906 -0.42766 -0.41586 -0.39752 -0.39385 -0.39176 -0.37589 -0.37524 -0.36842 -0.36725 -0.36426 -0.36234 -0.35769 -0.35554 -0.34927 -0.34371 -0.34005 -0.32721 -0.32468 -0.31947 -0.31136 -0.29672 -0.29341 -0.29177 -0.28523 -0.24560 -0.24348 -0.22658 -0.21983 -0.21045 -0.20535 -0.19703 -0.19089 -0.10955 -0.05794 -0.05373 -0.02820 -0.02670 -0.02253 0.02599 0.04227 0.04962 0.06928 0.09017 0.09797 0.09893 0.10121 0.11305 0.11472 0.12664 0.13361 0.14414 0.14902 0.15001 0.15287 0.15586 0.15985 0.16381 0.16745 0.16901 0.17734 0.18265 0.18584 0.19146 0.19238 0.20052 0.20869 0.21660 0.21696 0.22604 0.22947 0.23909 0.24249 0.24709 0.25381 0.25634 0.25891 0.26807 0.27214 0.28187 0.28608 0.29036 0.29129 0.29645 0.30288 0.31289 0.31931 0.32320 0.33038 0.33735 0.34007 0.34326 0.34631 0.34801 0.35242 0.35946 0.36253 0.36930 0.37105 0.38302 0.38563 0.39035 0.39298 0.39918 0.40152 0.40778 0.40887 0.41490 0.41846 0.42210 0.42641 0.42935 0.43724 0.44719 0.45495 0.46108 0.47397 0.48019 0.48705 0.49535 0.49869 0.50193 0.50832 0.51521 0.52516 0.53910 0.55168 0.55493 0.56612 0.57569 0.57685 0.58828 0.59963 0.61815 0.62513 0.63082 0.64139 0.64651 0.67109 0.67570 0.69648 0.70353 0.71033 0.72013 0.72472 0.73823 0.75988 0.76999 0.79026 0.80738 0.82653 0.83828 0.84495 0.86979 0.88588 0.90157 0.91329 0.91636 0.92857 0.93611 0.95128 0.95914 0.97470 0.97931 0.99077 0.99758 1.00403 1.02125 1.02870 1.04035 1.04952 1.07184 1.07841 1.09474 1.10704 1.11675 1.13696 1.14129 1.16440 1.16812 1.18547 1.19396 1.20996 1.21333 1.22454 1.23488 1.25896 1.27602 1.30212 1.32105 1.33973 1.40014 1.42606 1.46253 1.47286 1.56997 1.74768 1.76274 22.24275 22.37719 22.48213 22.52987 22.55196 22.58640 22.59282 22.60081 22.60333 22.62337 22.64225 22.65418 22.68162 22.68728 22.70276 22.72208 22.72429 22.76651 22.80175 22.81255 31.46367 31.57419 41.58275 41.58786 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 N C C 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 -0.223931 -0.219865 -0.365102 -0.674137 0.189775 0.168304 0.161433 0.322468 -0.002835 -0.005568 0.381424 0.309053 -0.385557 -0.373484 0.386222 -0.391022 -0.476398 -0.261527 -0.319871 -0.580912 0.469748 -0.422346 -0.844944 -0.815683 0.274867 0.281256 0.201841 0.224550 0.235559 0.238890 0.232785 0.229824 0.250282 0.253480 0.222662 0.321550 0.323070 0.224761 0.235765 0.223613 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 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.223931 -0.219865 -0.365102 -0.029516 0.189775 0.168304 0.161433 0.322468 -0.002835 -0.005568 0.381424 0.309053 -0.110691 -0.092228 0.386222 -0.189181 -0.251848 -0.025969 -0.080981 -0.348127 0.469748 -0.192522 -0.118520 -0.131543 0.00000 -2.84087528e+00 -1.40947772e-01 1.23425783e-01 3.82946580e+02 1.02010800e+00 2.31846950e+02 -5.13257605e+00 -1.13806118e-01 1.46614810e+02 -18.0004 -5.3938 -0.0007 -0.0002 0.0006 1.3519 7.3480 29.6364 31.1667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.6021 29.6325 31.1284 46.8062 63.2512 98.9928 119.0331 133.7828 151.0725 178.4430 186.1129 193.4565 204.4898 265.8008 280.1014 305.0595 333.5812 352.5658 356.5483 363.6038 370.6883 393.4468 441.6958 452.0455 458.2343 463.6809 471.0087 479.3396 492.8971 518.4476 551.5224 553.5370 556.7658 592.5746 601.8758 646.1314 653.2516 716.9707 718.8425 722.9335 747.7228 773.8382 776.2757 785.0621 811.6894 829.7347 840.9155 847.8092 884.3828 897.9533 929.8109 936.2012 952.3690 981.5486 983.6494 986.2383 995.2902 1020.2053 1040.1596 1046.0414 1050.2797 1092.4104 1097.9367 1140.1587 1145.5722 1167.1938 1172.6519 1196.1411 1211.1900 1230.5654 1244.9433 1270.1802 1289.4301 1317.6148 1335.8114 1374.3665 1384.6081 1394.9257 1397.3463 1404.7829 1407.1214 1427.7616 1451.5211 1470.0933 1471.6340 1473.6395 1475.6008 1478.3929 1502.1453 1535.9795 1565.1928 1572.5924 1591.7842 1596.5199 1609.8552 1625.3762 1629.7628 1651.5826 2974.8497 2978.6200 3056.0830 3058.8179 3084.3665 3087.0146 3115.8442 3121.3648 3126.1110 3130.5501 3150.8446 3154.2130 3161.0452 3169.2568 3565.9915 3703.1677 3.9368 2.4940 1.3093 4.6166 7.1321 4.3457 7.1793 1.1945 2.9396 4.3471 4.2919 5.4162 2.6068 5.8533 2.6822 4.8854 4.3283 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