Gaussian 09 GINC-KIMIK2023 CBGUSER 000254448 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,13.3,15.1/rA:41OO1OCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s16;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4600.inp" -scrdir="/scratch/" chk=000254448.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 000254448 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 10 14 10 15 16 5 6 7 8 6 9 18 10 19 20 21 22 23 24 25 11 26 12 13 27 28 29 30 31 32 15 33 34 35 36 17 37 38 39 40 41 1.3835 1.454 1.2118 1.4449 1.4522 1.5291 1.5489 1.5098 1.5086 1.5354 1.4788 1.1045 1.4769 1.102 1.0973 1.0983 1.0971 1.1033 1.0963 1.0969 1.3432 1.0895 1.4965 1.4976 1.0998 1.0964 1.0994 1.0988 1.0989 1.0976 1.5301 1.1075 1.1026 1.1042 1.1045 1.5185 1.1037 1.104 1.0986 1.0986 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 20 20 21 4 4 4 23 23 24 5 5 11 1 1 2 9 9 12 11 11 11 27 27 28 11 11 11 30 30 31 1 1 1 15 15 33 3 3 3 14 14 35 3 3 3 17 17 37 16 16 16 39 39 40 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 16 7 8 7 8 8 9 18 9 18 18 10 19 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 2 6 6 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 117.8481 113.4901 119.9085 118.1629 116.4591 119.0616 113.4102 122.2492 116.8038 119.3256 116.2345 112.3808 121.0924 117.1047 118.9085 118.2138 112.5364 111.0851 112.3288 111.1843 106.7864 107.7207 107.4935 112.4457 111.1373 111.5114 107.0802 106.731 107.6587 123.6973 114.9278 121.3603 121.0129 108.4299 130.5571 123.0631 121.4217 115.5121 110.5247 112.6443 111.8612 107.2931 106.9777 107.2523 111.0116 111.1935 112.9063 107.279 107.1292 107.035 109.5791 102.1227 109.361 111.8331 112.6614 110.7503 102.9857 110.6848 109.2061 112.1352 111.6664 109.9552 103.75 108.8472 108.908 112.5261 112.5295 110.0004 110.9906 110.9815 111.5836 106.4413 108.3163 108.3356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 16 16 16 15 15 15 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 18 18 4 4 6 6 18 18 4 4 5 5 19 19 5 5 26 26 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 14 14 14 15 15 15 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 6 15 33 34 14 35 36 17 37 38 9 18 9 18 10 19 10 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 19 10 19 11 26 11 26 11 26 1 2 1 2 1 2 12 13 12 13 27 28 29 27 28 29 30 31 32 30 31 32 3 35 36 3 35 36 3 35 36 39 40 41 39 40 41 39 40 41 -2.1485 177.7791 74.2474 -167.0589 -49.6993 170.0382 50.0121 -71.1747 -179.9579 60.0236 -59.9063 2.983 148.3862 -142.8963 2.5069 -141.7808 2.4572 -0.1253 144.1127 -93.33 26.2066 146.7168 -162.1604 -42.6239 77.8863 54.0621 173.5987 -65.8911 -37.509 82.5189 -157.3514 31.7313 151.7591 -88.1111 174.4863 -65.4859 54.6439 136.2109 -6.2679 -3.5824 -146.0612 82.9555 -98.4245 154.9625 -26.4176 -63.8094 114.8105 140.7744 -39.3072 -149.4194 30.499 -4.9449 174.9735 -0.7006 178.631 -179.235 0.0966 84.1208 -155.8727 -34.9673 -95.2471 24.7593 145.6648 114.0987 -126.548 -6.2203 -66.522 52.8312 173.159 151.0271 -89.9509 33.97 38.5314 157.5534 -78.5257 -86.9809 32.041 155.962 59.4906 -58.6616 -179.5946 176.9768 58.8247 -62.1084 -58.0694 -176.2216 62.8453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 9501 LenP2D= 29919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.41D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00148 0.00225 0.00286 0.00564 0.00649 0.00653 0.00796 0.00842 0.01008 0.01052 0.01408 0.01795 0.01893 0.01957 0.02040 0.02293 0.02703 0.02945 0.03777 0.04174 0.04499 0.05292 0.05410 0.05556 0.05566 0.05615 0.05653 0.05693 0.05736 0.05812 0.05829 0.05880 0.06042 0.06973 0.07088 0.07282 0.07489 0.09006 0.09985 0.10840 0.11138 0.11467 0.11695 0.13239 0.13556 0.13739 0.15552 0.15613 0.15932 0.16000 0.16002 0.16005 0.16013 0.16014 0.16027 0.16034 0.16043 0.16074 0.16100 0.16113 0.16134 0.16223 0.16407 0.18244 0.18709 0.21069 0.22027 0.22384 0.22814 0.23341 0.24517 0.25025 0.25162 0.26032 0.26142 0.28072 0.29384 0.29761 0.30591 0.31337 0.31593 0.31732 0.32755 0.32916 0.33071 0.33147 0.33219 0.33249 0.33277 0.33349 0.33414 0.33476 0.33563 0.33746 0.33819 0.33832 0.33841 0.33861 0.33891 0.33967 0.33997 0.34020 0.34059 0.34111 0.34280 0.34402 0.34902 0.35270 0.35982 0.36782 0.37873 0.38585 0.41880 0.47184 0.58370 0.92003 RFO step: Lambda=-4.82648879D-08. 1 2 3 0.00146365 0.00000115 0.00000000 0.00000062 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.66176 2.81203 2.37846 2.76740 2.77988 2.90419 2.95305 2.88899 2.88633 2.96973 2.80617 2.07131 2.79550 2.06634 2.09095 2.08544 2.08973 2.08303 2.09085 2.09184 2.58383 2.07879 2.86923 2.87230 2.09414 2.09449 2.08143 2.09500 2.09471 2.08609 2.89609 2.07990 2.08408 2.09881 2.10197 2.88732 2.10390 2.10317 2.08537 2.08564 2.08876 2.02936 1.96197 2.09070 2.05390 2.01569 2.08918 1.98249 2.16442 1.97224 2.09636 1.94540 2.02394 2.13959 2.01878 2.06102 2.04023 1.98957 1.92578 1.96921 1.92234 1.88158 1.88434 1.87786 1.95174 1.91399 1.93346 1.89550 1.88606 1.88125 2.21143 2.02501 2.04674 2.13957 1.92316 2.22033 2.17832 2.10468 2.00018 1.92650 1.93006 1.98108 1.85837 1.87931 1.88355 1.93799 1.93703 1.95450 1.85880 1.88559 1.88624 1.91842 1.83231 1.91720 1.92979 1.93055 1.93329 1.84538 1.93567 1.93296 1.92713 1.92186 1.90066 1.87700 1.91312 1.91337 1.93889 1.93810 1.88344 1.92700 1.92840 1.92776 1.88947 1.89538 1.89487 -0.01131 3.11381 1.51882 -2.68856 -0.60925 3.12432 1.03505 -1.07736 -3.12581 1.04755 -1.01680 0.06588 2.67238 -2.46798 0.13852 -2.49961 0.07342 -0.03043 2.54261 -1.43453 0.67131 2.76997 -2.65051 -0.54467 1.55399 1.12259 -3.05475 -0.95609 -0.62578 1.47795 -2.73086 0.60601 2.70974 -1.49907 3.08712 -1.09233 0.98204 2.31403 -0.16358 -0.13848 -2.61609 2.65001 -0.48978 -2.36553 0.77787 0.05770 -3.08210 2.44167 -0.71735 -2.63604 0.48812 -0.13992 2.98424 0.00965 -3.13106 -3.13377 0.00871 2.14226 -2.08906 0.03065 -1.00018 1.05169 -3.11178 2.11018 -2.10899 0.00068 -1.03061 1.03341 -3.14011 2.99432 -1.19398 0.90550 0.97938 3.07427 -1.10944 -1.16876 0.92613 3.02560 1.04824 -1.04143 -3.13832 -3.14141 1.05211 -1.04479 -1.04515 -3.13482 1.05147 -0.00008 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00012 0.00006 -0.00003 0.00002 -0.00004 -0.00010 0.00004 -0.00007 0.00001 0.00016 -0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00005 0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00015 -0.00007 0.00002 0.00006 -0.00012 0.00004 0.00009 -0.00011 0.00009 -0.00031 0.00012 -0.00005 -0.00012 -0.00003 -0.00017 0.00025 -0.00001 -0.00002 0.00009 -0.00008 0.00002 -0.00001 -0.00001 0.00009 0.00004 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0.00036 0.00050 0.00043 0.00034 0.00048 0.00041 0.00032 0.00047 0.00034 0.00042 0.00042 0.00035 0.00044 0.00044 0.00040 0.00049 0.00049 -0.00007 -0.00002 -0.00004 0.00003 0.00000 0.00004 0.00006 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00006 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00012 0.00003 -0.00011 0.00007 0.00004 0.00001 -0.00001 -0.00008 0.00000 -0.00006 0.00024 -0.00003 -0.00002 -0.00006 0.00007 0.00006 -0.00002 0.00005 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00003 -0.00005 0.00003 -0.00003 -0.00002 0.00003 -0.00008 -0.00001 0.00009 0.00007 -0.00005 -0.00002 -0.00008 0.00001 0.00007 0.00009 0.00009 -0.00004 0.00004 0.00000 -0.00019 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00005 -0.00006 0.00013 0.00001 -0.00012 0.00000 -0.00005 0.00001 -0.00005 0.00002 0.00007 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00001 0.00006 0.00028 -0.00054 -0.00053 -0.00050 0.00067 0.00066 0.00070 -0.00007 -0.00002 -0.00003 -0.00014 -0.00038 -0.00006 -0.00030 -0.00005 -0.00025 0.00003 -0.00018 0.00046 0.00046 0.00046 0.00049 0.00049 0.00048 0.00042 0.00041 0.00041 0.00040 0.00036 0.00038 0.00042 0.00038 0.00040 0.00051 0.00047 0.00049 0.00013 -0.00003 -0.00006 -0.00022 -0.00126 -0.00121 -0.00132 -0.00126 -0.00102 -0.00097 -0.00001 0.00022 0.00002 0.00025 0.00020 0.00043 0.00005 0.00004 -0.00001 -0.00001 0.00009 0.00026 0.00005 0.00010 0.00026 0.00005 -0.00010 -0.00004 -0.00008 -0.00010 -0.00005 -0.00009 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00007 0.00009 0.00009 0.00014 0.00037 0.00043 0.00043 0.00032 0.00039 0.00038 0.00035 0.00042 0.00041 -0.00020 0.00004 -0.00007 0.00005 -0.00004 -0.00005 0.00010 -0.00006 -0.00004 0.00018 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00013 0.00018 -0.00018 0.00009 0.00010 -0.00011 0.00003 0.00001 -0.00011 0.00002 -0.00007 0.00009 -0.00007 -0.00018 0.00004 -0.00011 0.00023 0.00005 -0.00001 0.00010 -0.00012 0.00000 -0.00003 0.00003 0.00004 0.00006 -0.00012 -0.00005 0.00003 -0.00005 -0.00006 0.00011 0.00007 -0.00001 -0.00006 -0.00005 0.00003 0.00002 0.00004 0.00002 0.00003 -0.00009 0.00010 -0.00011 0.00008 0.00004 0.00003 0.00002 -0.00007 -0.00012 0.00017 -0.00010 0.00003 0.00002 -0.00012 0.00001 -0.00013 -0.00001 -0.00005 0.00000 0.00007 0.00011 -0.00008 0.00003 -0.00001 -0.00003 0.00003 0.00006 0.00005 -0.00016 0.00016 -0.00007 0.00001 0.00001 0.00015 0.00011 -0.00121 -0.00115 -0.00119 0.00087 0.00095 0.00085 -0.00030 -0.00024 -0.00032 -0.00020 -0.00020 -0.00011 -0.00011 -0.00019 -0.00017 -0.00014 -0.00011 0.00084 0.00072 0.00075 0.00077 0.00065 0.00068 0.00077 0.00065 0.00068 0.00053 0.00043 0.00053 0.00060 0.00050 0.00060 0.00069 0.00059 0.00069 0.00012 -0.00020 0.00003 -0.00028 -0.00189 -0.00175 -0.00185 -0.00171 -0.00183 -0.00169 -0.00006 -0.00010 -0.00016 -0.00020 0.00003 -0.00001 0.00007 0.00000 -0.00007 -0.00014 0.00041 0.00034 0.00023 0.00048 0.00040 0.00030 -0.00003 0.00008 -0.00002 -0.00009 0.00001 -0.00008 0.00043 0.00034 0.00054 0.00045 0.00036 0.00055 0.00050 0.00041 0.00061 0.00070 0.00086 0.00085 0.00067 0.00083 0.00082 0.00075 0.00090 0.00090 2.66156 2.81207 2.37839 2.76745 2.77983 2.90414 2.95315 2.88894 2.88629 2.96991 2.80616 2.07134 2.79551 2.06633 2.09097 2.08547 2.08971 2.08305 2.09085 2.09183 2.58381 2.07878 2.86918 2.87225 2.09414 2.09453 2.08141 2.09500 2.09472 2.08611 2.89608 2.07988 2.08409 2.09877 2.10194 2.88735 2.10388 2.10316 2.08537 2.08566 2.08874 2.02949 1.96215 2.09053 2.05399 2.01580 2.08907 1.98252 2.16443 1.97213 2.09639 1.94533 2.02402 2.13952 2.01860 2.06106 2.04012 1.98980 1.92583 1.96920 1.92243 1.88146 1.88434 1.87783 1.95177 1.91403 1.93352 1.89538 1.88601 1.88128 2.21139 2.02495 2.04685 2.13964 1.92315 2.22026 2.17827 2.10471 2.00021 1.92654 1.93009 1.98111 1.85828 1.87941 1.88344 1.93807 1.93708 1.95453 1.85882 1.88551 1.88612 1.91859 1.83221 1.91722 1.92981 1.93044 1.93330 1.84525 1.93566 1.93291 1.92713 1.92193 1.90078 1.87692 1.91315 1.91337 1.93886 1.93813 1.88350 1.92705 1.92824 1.92792 1.88940 1.89539 1.89488 -0.01115 3.11392 1.51762 -2.68972 -0.61044 3.12519 1.03600 -1.07651 -3.12611 1.04731 -1.01712 0.06569 2.67218 -2.46809 0.13840 -2.49981 0.07326 -0.03056 2.54250 -1.43370 0.67203 2.77072 -2.64974 -0.54402 1.55467 1.12336 -3.05410 -0.95541 -0.62525 1.47838 -2.73033 0.60661 2.71024 -1.49846 3.08781 -1.09174 0.98273 2.31415 -0.16378 -0.13845 -2.61637 2.64812 -0.49153 -2.36738 0.77616 0.05587 -3.08378 2.44161 -0.71746 -2.63620 0.48793 -0.13989 2.98423 0.00972 -3.13105 -3.13384 0.00857 2.14267 -2.08873 0.03088 -0.99970 1.05209 -3.11148 2.11015 -2.10891 0.00066 -1.03070 1.03342 -3.14019 2.99476 -1.19363 0.90603 0.97983 3.07462 -1.10889 -1.16825 0.92654 3.02621 1.04894 -1.04057 -3.13747 -3.14074 1.05294 -1.04396 -1.04440 -3.13391 1.05237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.006692 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162995e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 10 14 10 15 16 5 6 7 8 6 9 18 10 19 20 21 22 23 24 25 11 26 12 13 27 28 29 30 31 32 15 33 34 35 36 17 37 38 39 40 41 1.4085 1.4881 1.2586 1.4644 1.471 1.5368 1.5627 1.5288 1.5274 1.5715 1.485 1.0961 1.4793 1.0935 1.1065 1.1036 1.1058 1.1023 1.1064 1.107 1.3673 1.1 1.5183 1.52 1.1082 1.1084 1.1014 1.1086 1.1085 1.1039 1.5325 1.1006 1.1028 1.1106 1.1123 1.5279 1.1133 1.113 1.1035 1.1037 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 15 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 20 20 21 4 4 4 23 23 24 5 5 11 1 1 2 9 9 12 11 11 11 27 27 28 11 11 11 30 30 31 1 1 1 15 15 33 3 3 3 14 14 35 3 3 3 17 17 37 16 16 16 39 39 40 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 16 7 8 7 8 8 9 18 9 18 18 10 19 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 2 6 6 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 116.2739 112.4124 119.7885 117.6797 115.4907 119.7013 113.588 124.012 113.0011 120.1127 111.463 115.9631 122.5894 115.6673 118.0877 116.8965 113.9941 110.3392 112.8274 110.1419 107.8063 107.9647 107.5934 111.8266 109.6635 110.779 108.6041 108.0635 107.7877 126.7058 116.0244 117.2697 122.5882 110.1888 127.2153 124.8084 120.5894 114.6021 110.3805 110.5845 113.5073 106.4768 107.6766 107.9194 111.0384 110.9839 111.9847 106.5015 108.0361 108.0734 109.9172 104.9838 109.8474 110.5686 110.6125 110.7696 105.7324 110.9059 110.7507 110.4163 110.1143 108.8999 107.5443 109.6136 109.6283 111.0902 111.0452 107.9132 110.409 110.4892 110.4525 108.2584 108.5973 108.5681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 16 16 16 15 15 15 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 18 18 4 4 6 6 18 18 4 4 5 5 19 19 5 5 26 26 9 9 9 13 13 13 9 9 9 12 12 12 1 1 1 33 33 33 34 34 34 3 3 3 37 37 37 38 38 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 10 10 14 14 14 15 15 15 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 6 15 33 34 14 35 36 17 37 38 9 18 9 18 10 19 10 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 19 10 19 11 26 11 26 11 26 1 2 1 2 1 2 12 13 12 13 27 28 29 27 28 29 30 31 32 30 31 32 3 35 36 3 35 36 3 35 36 39 40 41 39 40 41 39 40 -0.6479 178.4082 87.0221 -154.0434 -34.9075 179.0105 59.3039 -61.7283 -179.096 60.0202 -58.2581 3.7749 153.1162 -141.4049 7.9364 -143.2173 4.2068 -1.7433 145.6808 -82.1927 38.4632 158.7078 -151.8632 -31.2073 89.0373 64.3197 -175.0244 -54.7798 -35.8544 84.6803 -156.4666 34.7219 155.2566 -85.8903 176.8791 -62.5861 56.267 132.5842 -9.3723 -7.9345 -149.891 151.8344 -28.0624 -135.5347 44.5685 3.3058 -176.591 139.8972 -41.1014 -151.0339 27.9675 -8.017 170.9844 0.5527 -179.3964 -179.5517 0.4993 122.7422 -119.6945 1.7562 -57.306 60.2573 -178.292 120.9044 -120.8362 0.0389 -59.0496 59.2098 -179.9152 171.5619 -68.41 51.8812 56.1144 176.1425 -63.5663 -66.965 53.0631 173.3542 60.0595 -59.6694 -179.8128 -179.9897 60.2814 -59.8619 -59.8829 -179.6118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 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4.587512 4.253578 2.478258 3.082824 1.800113 0.000000 6.291782 6.507514 2.672169 9.250839 9.458898 8.331946 10.347573 8.880218 10.694113 6.914257 11.444601 11.247884 12.773450 4.888284 4.042586 2.174446 1.103530 9.155513 8.681152 11.248890 10.713333 10.105474 8.173944 9.843127 8.581508 11.160351 11.338646 12.131403 10.344606 13.614637 12.876003 13.022379 5.013642 4.792795 4.273457 4.653345 3.106280 2.533315 0.000000 6.250462 7.077847 2.670245 9.513128 9.790623 8.479740 10.428351 9.350695 10.928923 7.174473 11.771652 11.779656 12.998834 4.901894 4.051115 2.175573 1.103675 9.676726 8.609988 11.416716 10.659818 10.100448 8.805616 10.387807 8.967680 11.237927 11.850952 12.740794 10.974241 13.922720 13.076578 13.115224 4.711779 5.147820 4.643445 4.299306 2.538033 3.106380 1.788588 0.000000 7.036302 7.464275 3.391653 9.837095 10.290763 9.039377 10.757263 9.405098 11.565324 7.732390 12.459979 12.413602 13.782780 5.779195 4.597145 2.176349 1.105325 10.109002 9.312979 11.666716 11.152209 10.336052 8.840854 10.362796 8.905602 11.915510 12.604007 13.295397 11.519709 14.636225 13.972111 13.922601 5.886142 5.963871 4.812038 4.835339 2.535631 2.537208 1.793744 1.793534 0.000000 0.9254411 0.1471507 0.1377602 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= 204 204 204 205 205 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 9486 LenP2D= 29586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.73D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -772.054689638349 -772.123551705180 -0.068862066831 -772.366180441857 -0.242628736677 -771.316808978766 1.049371463091 -772.362741135590 -1.045932156824 -772.481167666399 -0.118426530809 -772.482003959507 -0.000836293108 -772.482326839833 -0.000322880326 -772.482370680732 -0.000043840899 -772.482373639334 -0.000002958602 -772.482581457872 -0.000207818538 -772.482581572588 -0.000000114716 -772.482581681472 -0.000000108884 -772.482581802492 -0.000000121021 -772.482581814611 -0.000000012118 -772.482581815508 -0.000000000897 -772.482581815525 -0.000000000018 -772.482581815588 -0.000000000062 -772.482581816 18 7.694632336582e+02 -4.237916627323e+03 1.477763073055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35562682e-01 5.81435515e-01 -2.66929281e-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 41 8 8 8 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 1 1 1 1 1 0.009197872 -0.007407500 -0.021944707 -0.007588200 0.016681483 0.067936515 -0.003150879 -0.008125596 -0.000655472 -0.000310084 0.004276336 0.004058452 0.002604350 -0.000904075 0.008871260 -0.003169415 -0.004438895 -0.002690581 0.003694280 -0.003283994 -0.007597746 -0.007350348 0.001146169 0.010908131 -0.013920474 -0.004316411 -0.006225302 0.011937940 -0.012208402 -0.053641950 0.012920851 -0.003570555 -0.003864619 -0.002508144 0.010125006 0.005414068 0.003896258 -0.007295161 -0.003820514 0.000353455 -0.001327675 -0.003479749 -0.004888349 -0.008876231 0.001189940 -0.001947017 -0.009053630 -0.003298039 -0.007202191 0.001032746 0.000376417 -0.006051142 0.005047073 -0.002711525 0.002644777 0.002358581 0.004700209 0.003913410 0.004070248 0.002381315 0.001287058 -0.003297576 -0.001812459 -0.004564934 0.003546635 -0.001975989 0.000602101 -0.000953693 -0.000383452 0.006230225 0.003497619 0.000556243 -0.003271904 0.004440285 -0.004123871 0.003597969 -0.006254184 -0.004573903 0.000943996 -0.000917983 0.005995877 0.005504159 -0.000093410 -0.001721756 -0.002824323 0.001992736 0.001039477 0.004705671 0.003957798 -0.002455995 0.004784565 -0.000843156 0.003988727 -0.003157953 -0.003059052 -0.002270872 -0.005262480 0.004235943 0.005957131 -0.003053510 0.000446315 0.001700729 0.003398368 0.001704039 0.001823742 0.005841937 0.002630442 -0.002602026 -0.002522814 0.006537773 -0.000816496 -0.002147365 0.004439656 0.004323213 0.001474381 -0.001484972 0.003917356 0.001262155 0.001280907 -0.004036596 -0.005904249 0.004264360 0.001564817 0.067936515 0.009488322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -772.498788130072 -772.498805452670 -0.000017322597 -772.498805469213 -0.000000016543 -772.498805489024 -0.000000019812 -772.498805510585 -0.000000021560 -772.498805513835 -0.000000003250 -772.498805513925 -0.000000000090 -772.498805513923 0.000000000002 -772.498805514 8 7.685910038606e+02 -4.193121493202e+03 1.455886654094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 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 -18.798324 -18.758768 -18.751116 -10.021273 -9.946236 -9.941436 -9.940646 -9.930420 -9.916840 -9.914471 -9.908610 -9.893514 -9.891269 -9.887211 -9.886847 -9.883999 -9.881067 -0.996528 -0.929135 -0.919518 -0.802578 -0.728765 -0.706111 -0.672652 -0.659811 -0.631498 -0.622147 -0.619638 -0.592384 -0.547989 -0.541569 -0.504190 -0.479064 -0.476950 -0.442003 -0.439358 -0.425031 -0.419146 -0.405704 -0.405207 -0.397499 -0.388191 -0.381157 -0.379536 -0.372291 -0.357194 -0.350402 -0.347941 -0.339302 -0.336807 -0.334408 -0.333479 -0.325337 -0.321196 -0.318869 -0.308707 -0.307115 -0.289907 -0.286068 -0.277985 -0.266769 -0.248371 -0.242546 -0.221953 -0.201993 -0.191539 -0.046920 -0.004747 0.031873 0.082533 0.085754 0.089593 0.094207 0.097915 0.102799 0.106725 0.109678 0.115793 0.121061 0.128019 0.129861 0.133498 0.137323 0.144637 0.147579 0.149449 0.156368 0.161748 0.166290 0.174520 0.176896 0.180318 0.184523 0.190837 0.191672 0.193433 0.195360 0.200739 0.207727 0.209984 0.216057 0.217257 0.225695 0.232738 0.238494 0.239925 0.241244 0.249928 0.253721 0.271019 0.271654 0.281380 0.284826 0.290750 0.296977 0.298960 0.309615 0.316663 0.325977 0.329558 0.334938 0.341077 0.350070 0.360930 0.364058 0.369459 0.374694 0.383145 0.391874 0.403307 0.406979 0.418275 0.426218 0.437575 0.446485 0.452948 0.465836 0.472397 0.476001 0.501788 0.506985 0.517276 0.530453 0.542022 0.547859 0.564488 0.584376 0.614355 0.637993 0.660677 0.678577 0.727983 0.743850 0.765602 0.784045 0.809489 0.823182 0.848886 0.856403 0.862206 0.872072 0.874398 0.902423 0.921478 0.931690 0.946101 0.959230 0.965832 0.972458 0.987237 1.004743 1.018202 1.039012 1.043302 1.047848 1.063326 1.079803 1.087090 1.088031 1.102321 1.108805 1.120242 1.126260 1.138889 1.149709 1.160375 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85925 0.95096 0.90655 1.03545 1.18314 1.19031 0.24595 0.38292 0.38987 1.13252 0.85917 0.97294 0.85963 1.24610 1.09275 1.04241 0.43279 0.39706 0.23373 1.13240 0.85938 0.94446 0.91731 0.95740 1.13984 1.31049 0.17427 0.39216 0.45154 1.17435 0.81410 0.73723 0.43228 0.87220 0.81508 0.88598 0.09114 -0.07189 -0.06169 1.17426 0.81407 0.73377 0.58226 0.83710 0.88891 0.91815 0.05874 0.10123 0.15912 1.17421 0.81411 0.72933 0.58645 0.84119 0.90210 0.92279 0.08068 0.13080 0.21039 1.17424 0.81429 0.72622 0.70910 0.91805 0.92015 0.87485 0.21721 0.21628 0.16585 1.17422 0.81429 0.72366 0.71865 0.91449 0.88589 0.91949 0.20481 0.17531 0.21837 1.17440 0.81402 0.75249 0.49357 0.86625 0.82054 0.91849 0.09767 0.19953 0.12668 1.17465 0.81389 0.80550 0.24900 0.84518 0.74726 0.84353 0.06899 0.12273 0.07364 1.17447 0.81405 0.75511 0.38793 0.86599 0.79111 0.88337 0.00162 0.14093 -0.17459 1.17421 0.81430 0.72370 0.72998 0.92966 0.92126 0.87625 0.23999 0.22570 0.15871 1.17423 0.81430 0.72524 0.72798 0.89246 0.91167 0.91599 0.18137 0.21590 0.23206 1.17442 0.81411 0.74964 0.62768 0.73331 0.91488 0.93607 0.04701 0.14217 0.17351 1.17441 0.81420 0.74840 0.59720 0.75876 0.89996 0.92995 0.01214 0.13363 0.18274 1.17444 0.81426 0.74770 0.58931 0.78147 0.84524 0.94699 0.02752 0.11414 0.16442 1.17423 0.81435 0.72710 0.67845 0.88284 0.91094 0.92208 0.15434 0.19228 0.21971 0.51413 0.22681 0.51160 0.22274 0.50823 0.27058 0.51336 0.27326 0.50964 0.26900 0.50658 0.22953 0.50907 0.27797 0.50940 0.28428 0.51678 0.28693 0.50705 0.27132 0.50709 0.27294 0.51364 0.24970 0.50743 0.27555 0.50742 0.27394 0.51186 0.26065 0.51364 0.24859 0.50872 0.24931 0.51329 0.26350 0.51305 0.29127 0.51512 0.29734 0.51506 0.29514 0.50869 0.26124 0.50880 0.26326 0.50824 0.28928 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 41 O O O 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 H H H H H -0.276832 -0.269094 -0.279255 0.311215 -0.267610 -0.392046 -0.736244 -0.749190 -0.263637 0.255635 0.360003 -0.793741 -0.791189 -0.312781 -0.251389 -0.205495 -0.676318 0.259060 0.265666 0.221185 0.213376 0.221363 0.263885 0.212958 0.206315 0.196284 0.221631 0.219965 0.236658 0.217022 0.218641 0.227489 0.237771 0.241971 0.223213 0.195681 0.187539 0.189799 0.230077 0.227942 0.202479 0.00000 2.62057426e-01 4.79119778e-01 -6.29096847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6661 1.2178 -1.5990 2.1174 -87.9195 -102.8275 -105.4109 -6.7156 2.3043 -2.3533 10.7998 -4.1082 -6.6916 -6.7156 2.3043 -2.3533 -45.1052 -79.7326 -4.9346 2.3367 -6.6859 2.9673 10.3033 -27.8629 -0.4495 -5.1800 -8259.1459 -1117.8523 -717.6021 -325.6668 266.1562 -77.8802 135.7283 213.1776 141.4254 -1690.8121 -1585.3082 -308.6044 59.7594 84.6771 -30.3131 0 -772.4988055 7.456E-9 1.787E-5 8.0293663,-3.0543538,-4.9750125,-4.9928499,1.7131721,-1.7496455 C01 [X(C14H24O3)] 0.2620574 0.4791198 -0.6290968 @ 0.000065311 0.000034346 0.000061656 0.000019988 -0.000008888 -0.000038482 -0.000018445 0.000011962 0.000011917 -0.000002057 0.000031416 0.000023494 0.000046755 -0.000008369 -0.000014528 -0.000048006 -0.000034025 -0.000005337 -0.000005946 0.000005346 0.000032343 -0.000005088 -0.000011094 -0.000031950 0.000006548 -0.000010041 -0.000013923 -0.000083638 -0.000022054 -0.000008466 0.000016737 0.000004589 0.000010658 -0.000015970 -0.000021953 -0.000042474 -0.000011907 0.000012135 0.000019867 -0.000011891 -0.000003402 -0.000018095 0.000034873 0.000013490 -0.000015504 0.000001952 -0.000007136 -0.000008952 -0.000009165 0.000018799 0.000002191 -0.000003682 0.000002879 0.000007370 0.000013083 0.000017557 -0.000006212 0.000009642 0.000002279 -0.000003091 0.000002031 0.000001564 -0.000006326 0.000007932 0.000005500 0.000006926 0.000002117 0.000002490 0.000011925 -0.000001078 -0.000002159 0.000011907 -0.000004795 -0.000001821 0.000016568 -0.000010152 0.000005450 0.000001825 0.000005096 0.000000673 -0.000004029 0.000001380 0.000001249 0.000013071 0.000004271 0.000003346 0.000000842 -0.000000180 -0.000000352 -0.000013081 -0.000000165 -0.000005853 -0.000015510 0.000003210 -0.000001777 -0.000010743 0.000002043 0.000006394 -0.000009026 -0.000008430 0.000000900 0.000000205 0.000000964 -0.000009808 0.000004390 -0.000008595 -0.000002358 0.000010223 -0.000002250 0.000000549 0.000006360 0.000003889 -0.000010448 0.000008226 -0.000001647 -0.000006185 -0.000000656 0.000007630 -0.000004491 -0.000000916 -0.000002366 -0.000010703 0.000005340 216.1479999999999 AuxInfo=1/0/N:17,12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,13.3,15.1/rA:41OO1OCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s16;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254448 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,13.3,15.1/rA:41OO1OCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s16;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5718.inp" -scrdir="/scratch/" chk=000254448-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 000254448 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000201 0.000054 0.123122 0.027035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.1450191940 218 504 218 66 66 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 41 41 41 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 0 216.1479999999999 AuxInfo=1/0/N:17,12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,13.3,15.1/rA:41OO1OCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s16;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340471 0.000000 3.712479 4.436294 0.000000 3.744843 3.201474 6.881237 0.000000 3.767739 3.058627 7.131674 1.536831 0.000000 2.368665 2.454527 5.854518 1.562686 1.571515 0.000000 4.688354 4.642693 7.881161 1.528790 2.652076 2.614475 0.000000 4.312488 3.127041 6.762334 1.527380 2.622125 2.672098 2.557120 0.000000 4.743249 4.400010 8.309448 2.668344 1.484962 2.648841 3.129573 3.926189 0.000000 1.408543 1.258625 4.519143 2.668444 2.616702 1.479314 3.913781 3.117531 3.834116 0.000000 5.713096 5.165864 9.177106 3.909476 2.549861 3.837804 4.426892 4.978005 1.367303 4.796496 0.000000 6.091547 5.070420 9.214521 4.577225 3.122116 4.470643 5.433496 5.299484 2.558314 5.055931 1.518331 0.000000 6.890012 6.615472 10.450645 5.139628 3.926259 5.073222 5.317529 6.314258 2.508974 6.130536 1.519957 2.556783 0.000000 1.488060 2.758802 2.389637 5.034003 5.016420 3.749256 6.080146 5.310421 6.052023 2.460479 6.889730 7.037380 8.105308 0.000000 2.473213 3.331682 1.464444 5.462895 5.819554 4.482320 6.421290 5.409850 7.021875 3.227750 7.984853 8.148652 9.263525 1.532544 0.000000 4.902183 5.436107 1.471048 7.699278 8.159595 6.873359 8.618244 7.369782 9.422463 5.597047 10.360389 10.405164 11.672362 3.740955 2.439527 0.000000 6.124878 6.629366 2.419409 9.117262 9.459917 8.212381 10.087996 8.792390 10.690335 6.870968 11.543791 11.489233 12.844502 4.798373 3.754900 1.527905 0.000000 3.999446 2.658597 7.020408 2.209005 1.096091 2.220725 3.548227 2.701467 2.198109 2.688987 2.784917 2.776262 4.293817 5.011589 5.810951 8.045642 9.275681 0.000000 2.436923 3.345251 6.087654 2.262277 2.284739 1.093458 2.724310 3.562685 2.834061 2.167847 4.056870 4.945484 5.046732 3.921430 4.730292 7.143198 8.468511 3.130470 0.000000 5.705298 5.366949 8.850224 2.176561 3.105646 3.511982 1.106485 2.854915 3.370678 4.799299 4.491650 5.469795 5.274821 7.072356 7.396666 9.549192 11.024120 3.879328 3.725626 0.000000 4.725613 5.079995 8.149155 2.205474 2.844241 2.735692 1.103565 3.525036 2.876349 4.161028 4.168917 5.392059 4.831753 6.194447 6.706165 8.990499 10.427944 3.897998 2.434992 1.785771 0.000000 4.781878 4.938117 7.656821 2.173563 3.547189 3.112174 1.105838 2.777639 4.181153 4.189949 5.504603 6.476772 6.394026 6.097378 6.196973 8.241914 9.747472 4.369665 3.141971 1.789407 1.782825 0.000000 4.073865 2.373258 6.213867 2.190863 2.769516 2.821077 3.517152 1.102294 4.203075 2.779793 5.091806 5.122795 6.541578 4.844180 4.968911 6.856031 8.200848 2.442178 3.862268 3.868142 4.372909 3.785519 0.000000 5.384579 4.057026 7.815953 2.166654 3.083131 3.556262 2.830492 1.106432 4.161471 4.142344 5.072027 5.343953 6.334674 6.388979 6.488363 8.375334 9.786851 3.089237 4.404633 2.681561 3.859212 3.145985 1.793718 0.000000 4.402276 3.541803 6.484174 2.181252 3.527600 3.157823 2.798901 1.106953 4.810200 3.448902 5.960040 6.366739 7.247970 5.316002 5.127164 6.911304 8.384220 3.716604 3.887891 3.200061 3.801053 2.561720 1.788040 1.788252 0.000000 4.988995 5.067846 8.661691 2.893262 2.201965 2.916555 2.815024 4.322635 1.100047 4.286459 2.111377 3.527731 2.665408 6.402010 7.326347 9.747281 11.057177 3.143767 2.730401 3.085890 2.217502 3.827454 4.809376 4.566274 5.045380 0.000000 6.355757 5.498620 9.376340 5.425226 3.905215 5.052710 6.307617 6.204330 3.287685 5.480717 2.169168 1.108171 2.806177 7.181375 8.420645 10.647326 11.631559 3.556636 5.423811 6.441071 6.158313 7.333166 5.941964 6.349851 7.244184 4.168330 0.000000 7.095120 5.901375 10.161840 5.188758 3.870645 5.342587 5.944047 5.761644 3.274011 5.979080 2.171895 1.108356 2.831846 8.042233 9.085334 11.303389 12.399057 3.481950 5.861845 5.780423 5.974426 7.008068 5.622489 5.597484 6.858323 4.163463 1.775732 0.000000 5.504303 4.175161 8.404352 4.127968 2.730829 4.009768 5.231945 4.622089 2.740674 4.363583 2.202864 1.101446 3.525744 6.341643 7.369529 9.547100 10.620190 2.044520 4.683495 5.346605 5.370589 6.195478 4.271064 4.733800 5.690860 3.828877 1.783949 1.786858 0.000000 7.824267 7.327388 11.342222 5.725486 4.580444 5.886434 5.853107 6.756809 3.246344 6.953687 2.179262 2.830180 1.108628 9.031586 10.142050 12.530430 13.716783 4.833266 5.961778 5.610148 5.471872 6.947806 6.999210 6.601616 7.730309 3.447830 3.162071 2.654172 3.854287 0.000000 7.128001 6.973599 10.607713 5.911719 4.584157 5.594605 6.196895 7.106616 3.245240 6.497259 2.178457 2.830480 1.108473 8.240707 9.514714 11.903622 12.989215 4.861411 5.504024 6.267164 5.650708 7.247994 7.225787 7.221878 8.041265 3.442320 2.626369 3.201643 3.840296 1.776478 0.000000 6.920693 6.938212 10.586605 5.106304 4.117293 5.070372 4.986459 6.413573 2.633484 6.279346 2.187501 3.515784 1.103911 8.233258 9.344941 11.780567 13.001576 4.727711 4.845833 4.957986 4.327082 6.010449 6.797653 6.462488 7.242896 2.313895 3.822122 3.840778 4.372839 1.790393 1.790691 0.000000 2.067031 3.760234 2.606604 5.807035 5.702332 4.403011 6.725469 6.257563 6.558231 3.298774 7.350856 7.571164 8.437926 1.100634 2.178373 4.006501 4.859584 5.791177 4.333656 7.761334 6.682853 6.740209 5.863154 7.340120 6.258922 6.812620 7.596336 8.625218 6.979441 9.427549 8.464745 8.509883 0.000000 2.131890 2.440020 2.699315 5.243248 5.003082 4.003424 6.473974 5.404534 6.059354 2.588941 6.728260 6.639952 8.004884 1.102847 2.180594 4.064746 4.952137 4.768870 4.376998 7.382566 6.650180 6.622296 4.746901 6.419242 5.567410 6.581792 6.715309 7.617648 5.865861 8.879993 8.086334 8.279340 1.813433 0.000000 2.803383 2.863531 2.130467 5.049476 5.518513 4.326262 6.100690 4.716153 6.853103 3.060985 7.820700 7.897811 9.187292 2.183975 1.110644 2.711013 4.098829 5.398185 4.799276 6.984755 6.557801 5.869186 4.190184 5.745042 4.399127 7.241423 8.275086 8.752186 7.035467 9.983012 9.530032 9.323938 3.099406 2.487077 0.000000 2.666500 3.975508 2.129815 5.487315 6.041341 4.570439 6.205639 5.532921 7.182975 3.579842 8.263108 8.614777 9.467116 2.181374 1.112317 2.728529 4.118551 6.218804 4.629078 7.223974 6.434526 5.830004 5.304068 6.618902 5.094454 7.325920 8.940538 9.557263 7.911680 10.370063 9.768120 9.419412 2.548054 3.098957 1.808619 0.000000 5.048930 5.889969 2.122032 7.762740 8.369760 6.981108 8.506367 7.497172 9.598577 5.852084 10.632741 10.827112 11.894284 4.086902 2.699764 1.113336 2.190486 8.392023 7.130077 9.462788 8.841814 8.012880 7.136229 8.512635 6.918186 9.804194 11.116996 11.738293 10.020793 12.774787 12.167794 11.900666 4.256879 4.655525 3.075589 2.512186 0.000000 5.098584 5.184604 2.121928 7.437171 7.975697 6.798893 8.407342 6.898682 9.327285 5.526612 10.265256 10.239963 11.643933 4.067760 2.685911 1.112953 2.189626 7.780059 7.215489 9.259334 8.906988 8.020837 6.335676 7.835611 6.408466 9.713548 10.562738 11.067484 9.320291 12.434271 11.948025 11.795870 4.587512 4.253578 2.478258 3.082824 1.800113 0.000000 6.291782 6.507514 2.672169 9.250839 9.458898 8.331946 10.347574 8.880218 10.694114 6.914257 11.444602 11.247885 12.773450 4.888284 4.042586 2.174446 1.103530 9.155513 8.681153 11.248890 10.713334 10.105474 8.173944 9.843127 8.581508 11.160351 11.338646 12.131404 10.344607 13.614637 12.876003 13.022380 5.013642 4.792796 4.273457 4.653345 3.106280 2.533315 0.000000 6.250461 7.077846 2.670245 9.513128 9.790623 8.479739 10.428351 9.350695 10.928923 7.174473 11.771652 11.779656 12.998834 4.901894 4.051115 2.175573 1.103676 9.676725 8.609988 11.416715 10.659818 10.100448 8.805616 10.387806 8.967680 11.237927 11.850951 12.740794 10.974241 13.922719 13.076577 13.115223 4.711778 5.147820 4.643444 4.299306 2.538033 3.106380 1.788587 0.000000 7.036302 7.464275 3.391652 9.837095 10.290763 9.039376 10.757262 9.405097 11.565324 7.732390 12.459979 12.413602 13.782779 5.779194 4.597144 2.176349 1.105325 10.109001 9.312979 11.666715 11.152209 10.336052 8.840854 10.362795 8.905602 11.915510 12.604006 13.295397 11.519709 14.636224 13.972111 13.922600 5.886142 5.963871 4.812038 4.835339 2.535630 2.537207 1.793744 1.793535 0.000000 C14H24O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,12,13,7,8,16,15,14,9,11,5,6,10,4,2,3,1/E:(2,3)(4,5)/CRV:9.3,10.3,13.3,15.1/rA:41OO1OCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s3s14;s3;s16;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9254410 0.1471507 0.1377602 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= 11325 NPrTT= 56374 LenC2= 9486 LenP2D= 29586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.73D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -772.088044944460 -772.106578129833 -0.018533185373 -772.325278272000 -0.218700142167 -771.543715574016 0.781562697984 -772.429820780068 -0.886105206052 -772.495618594059 -0.065797813991 -772.498440264706 -0.002821670647 -772.498582696173 -0.000142431467 -772.498616444328 -0.000033748155 -772.498621930395 -0.000005486067 -772.498766219231 -0.000144288836 -772.498766495803 -0.000000276572 -772.498766461657 0.000000034146 -772.498766629595 -0.000000167938 -772.498766655265 -0.000000025671 -772.498766656108 -0.000000000842 -772.498766656099 0.000000000009 -772.498766656126 -0.000000000027 -772.498766656 18 7.685911804615e+02 -4.193121861825e+03 1.455886895513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187888. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 2.61D+02 9.02D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 8.72D+01 3.20D+00. 123 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 1.18D-01 4.00D-02. 123 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 7.62D-05 6.36D-04. 57 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 4.28D-09 5.51D-06. 3 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 1.55D-13 2.53D-08. 1 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.67D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.436 -13.482 156.142 1.005 -3.605 134.921 311.734 -26.697 254.267 11.257 -14.009 248.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2523.600S 2018-02-14T08:11:22.000+01:00 -18.79833 -18.75877 -18.75111 -10.02128 -9.94623 -9.94144 -9.94064 -9.93040 -9.91684 -9.91446 -9.90860 -9.89350 -9.89127 -9.88721 -9.88686 -9.88400 -9.88107 -0.99653 -0.92913 -0.91951 -0.80257 -0.72876 -0.70611 -0.67265 -0.65981 -0.63150 -0.62215 -0.61964 -0.59238 -0.54799 -0.54157 -0.50419 -0.47906 -0.47695 -0.44200 -0.43936 -0.42503 -0.41915 -0.40570 -0.40521 -0.39750 -0.38819 -0.38116 -0.37953 -0.37229 -0.35719 -0.35040 -0.34794 -0.33930 -0.33681 -0.33441 -0.33348 -0.32534 -0.32119 -0.31887 -0.30871 -0.30711 -0.28991 -0.28607 -0.27798 -0.26677 -0.24837 -0.24254 -0.22195 -0.20199 -0.19153 -0.04692 -0.00475 0.03187 0.08253 0.08576 0.08958 0.09421 0.09790 0.10280 0.10673 0.10968 0.11579 0.12105 0.12801 0.12986 0.13348 0.13733 0.14464 0.14758 0.14945 0.15636 0.16176 0.16629 0.17450 0.17689 0.18031 0.18452 0.19083 0.19167 0.19342 0.19537 0.20074 0.20772 0.20998 0.21606 0.21726 0.22568 0.23273 0.23849 0.23993 0.24124 0.24991 0.25372 0.27101 0.27163 0.28138 0.28480 0.29075 0.29698 0.29894 0.30957 0.31666 0.32596 0.32951 0.33493 0.34106 0.35008 0.36091 0.36406 0.36945 0.37472 0.38314 0.39186 0.40332 0.40697 0.41830 0.42630 0.43753 0.44648 0.45293 0.46584 0.47239 0.47598 0.50179 0.50698 0.51730 0.53045 0.54203 0.54787 0.56447 0.58432 0.61433 0.63800 0.66065 0.67853 0.72798 0.74386 0.76561 0.78399 0.80948 0.82313 0.84889 0.85642 0.86221 0.87206 0.87440 0.90241 0.92147 0.93169 0.94610 0.95923 0.96584 0.97246 0.98726 1.00473 1.01821 1.03901 1.04330 1.04784 1.06334 1.07980 1.08710 1.08804 1.10232 1.10875 1.12024 1.12625 1.13888 1.14972 1.16038 1.17401 1.18465 1.19287 1.19760 1.23010 1.23968 1.29283 1.30475 1.32470 1.37527 1.41742 1.43643 1.68379 1.74394 1.78448 22.35092 22.44365 22.47963 22.52454 22.53122 22.58995 22.60449 22.63161 22.63701 22.64560 22.65801 22.67159 22.67642 22.77223 41.51626 41.53130 41.57735 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 41 O O O 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 H H H H H -0.276725 -0.269030 -0.279243 0.311471 -0.267505 -0.392289 -0.736263 -0.749311 -0.263708 0.255447 0.360201 -0.793936 -0.791176 -0.312817 -0.251211 -0.205592 -0.676283 0.258989 0.265742 0.221173 0.213351 0.221355 0.263889 0.212967 0.206334 0.196297 0.221674 0.220009 0.236689 0.216997 0.218612 0.227486 0.237759 0.241962 0.223207 0.195626 0.187556 0.189820 0.230073 0.227934 0.202470 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 O O O C C C C C C C C C C C C C C -0.276725 -0.269030 -0.279243 0.311471 -0.008516 -0.126547 -0.080384 -0.066121 -0.067412 0.255447 0.360201 -0.115565 -0.128081 0.166904 0.167622 0.171785 -0.015806 0.00000 3.09113285e-01 6.98373226e-01 -3.32506819e-01 2.30436106e+02 -1.34820419e+01 1.56141888e+02 1.00497467e+00 -3.60529438e+00 1.34921347e+02 -13.3960 -0.0006 -0.0002 0.0005 2.2737 5.8236 15.9158 19.9135 25.4148 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 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|A|A|A 15.7950 19.1198 25.1949 31.4664 59.1062 74.7574 85.1285 103.4742 110.9597 119.2006 136.0650 148.1197 158.4247 169.9915 189.1085 227.3780 232.3001 243.7127 251.4669 279.6473 301.5940 332.4466 338.5589 358.4840 371.0949 416.0538 431.4578 457.3073 490.0512 508.1785 526.6260 622.1246 678.9758 729.2948 809.0126 812.0456 817.9062 826.6067 836.6617 860.5187 878.3573 888.2840 948.8048 954.9291 973.0803 986.4681 991.1364 1000.5203 1014.5220 1037.7722 1054.1199 1073.5620 1075.5436 1076.7331 1082.0850 1113.9539 1117.3416 1126.3123 1131.4373 1145.4241 1165.5847 1197.9217 1198.9750 1242.7813 1251.6209 1272.0754 1287.8411 1313.6161 1328.4111 1355.5949 1370.9495 1387.1635 1389.5844 1390.7600 1399.8766 1401.2048 1406.4824 1418.6993 1454.3165 1456.7820 1458.5392 1463.6538 1466.0131 1470.8724 1472.1347 1476.2774 1476.3595 1484.1067 1485.4478 1491.0167 1497.0529 1620.1405 1685.6218 2919.3964 2937.9725 2956.9540 2964.8393 2967.3826 2973.5324 2977.6469 2994.2189 2994.4624 3027.6841 3032.3781 3044.9964 3057.4178 3065.1149 3077.1837 3080.9473 3088.2409 3092.2318 3094.8114 3095.9024 3101.4885 3119.8025 3127.7283 3152.4636 3.3537 2.7416 2.9196 2.7689 3.6219 2.9923 3.6459 1.6602 1.5261 2.7993 2.4413 2.9835 2.0192 1.2281 1.4919 1.9602 1.1701 2.8543 1.7740 2.6118 4.1053 3.3067 3.1135 3.2159 2.6028 2.5480 3.0300 2.5347 3.3435 2.8833 3.9860 4.2589 4.3501 5.2360 2.9376 1.3381 1.7066 1.8998 2.2206 1.6760 3.1794 3.7598 1.3961 1.4284 1.7214 1.9511 1.2546 3.4481 1.6257 1.7703 1.7478 3.8120 2.2844 1.8988 1.5466 1.7829 1.7992 1.8942 2.2995 1.5316 2.5517 1.2225 2.0559 2.4393 1.1443 1.1211 1.8233 1.2409 1.7060 1.3086 1.6240 1.2344 1.2448 1.3015 1.2284 1.2835 1.4469 2.1819 1.0497 1.0998 1.0410 1.0533 1.0543 1.0507 1.0470 1.0735 1.0738 1.1388 1.0666 1.0575 1.0794 8.9048 6.3390 1.0552 1.0555 1.0374 1.0388 1.1065 1.0368 1.0364 1.0979 1.0430 1.0969 1.0963 1.0578 1.0988 1.0989 1.0969 1.0969 1.0919 1.0990 1.0967 1.0986 1.1010 1.0878 1.1086 1.0891 0.0005 0.0006 0.0011 0.0016 0.0075 0.0099 0.0156 0.0105 0.0111 0.0234 0.0266 0.0386 0.0299 0.0209 0.0314 0.0597 0.0372 0.0999 0.0661 0.1203 0.2200 0.2153 0.2103 0.2435 0.2112 0.2599 0.3323 0.3123 0.4731 0.4387 0.6513 0.9712 1.1816 1.6408 1.1328 0.5199 0.6727 0.7648 0.9158 0.7312 1.4452 1.7479 0.7405 0.7674 0.9604 1.1187 0.7261 2.0337 0.9859 1.1233 1.1443 2.5886 1.5569 1.2970 1.0670 1.3035 1.3234 1.4158 1.7344 1.1840 2.0425 1.0336 1.7413 2.2198 1.0561 1.0689 1.7817 1.2616 1.7737 1.4169 1.7984 1.3995 1.4162 1.4832 1.4183 1.4848 1.6863 2.5875 1.3081 1.3751 1.3048 1.3295 1.3350 1.3393 1.3369 1.3784 1.3789 1.4779 1.3866 1.3852 1.4253 13.7715 10.6119 5.2985 5.3680 5.3443 5.3803 5.7407 5.4011 5.4139 5.7995 5.5104 5.9242 5.9393 5.7787 6.0520 6.0826 6.1197 6.1348 6.1358 6.1916 6.1889 6.2037 6.2399 6.2382 6.3898 6.3768 0.2856 2.4860 0.6722 0.2121 1.3702 1.6300 1.7306 0.6379 0.2030 4.1155 0.0977 1.5814 1.8816 0.9394 0.4332 0.7304 0.4119 0.7578 2.0967 1.1392 18.8293 12.1162 2.5056 8.2897 1.7798 2.2492 2.4439 2.4463 11.8449 1.5524 6.8428 3.5492 7.2852 11.1965 19.7442 1.2911 7.6133 3.0319 3.4249 21.4580 14.3786 36.8068 2.3229 4.7939 6.2395 50.1759 2.9175 26.5577 17.4068 27.7588 43.7572 161.1407 99.0149 9.7557 6.0501 202.0830 147.7446 0.5546 33.0155 5.8088 53.5362 3.6387 65.1318 33.9972 0.2385 2.6120 52.5087 4.0680 14.9720 8.0220 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