Gaussian 09 GINC-KIMIK2069 CBGUSER 000271834 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,20,10,11,19,17,18,12,13,6,7,5,9,8,16,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1NNC3CC3C3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s5;s4s7;s3;s3;s7;s9;s10;s11;s1s2s8;s12;s13s17;s1;s19;s6;s6;s10;s10;s11;s11;s4;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32637.inp" -scrdir="/scratch/" chk=000271834.chk nprocshared=4 mem=3GB #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 000271834 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 19 19 19 20 20 20 16 19 16 6 10 11 8 9 27 6 7 8 21 22 9 12 16 13 14 23 24 15 25 26 17 28 18 29 30 31 32 33 34 35 18 36 37 20 38 39 40 41 42 1.3838 1.463 1.2118 1.5012 1.5021 1.5031 1.4183 1.3892 1.0039 1.4904 1.434 1.4025 1.1194 1.1197 1.44 1.4141 1.4573 1.4177 1.5294 1.114 1.1116 1.5292 1.1144 1.111 1.3786 1.0933 1.3781 1.0839 1.0961 1.0983 1.0946 1.0957 1.0987 1.0947 1.4265 1.0875 1.0905 1.5141 1.105 1.105 1.0962 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 16 6 6 10 8 8 9 6 6 7 3 3 3 5 5 21 5 5 9 4 4 5 4 4 7 3 3 3 14 14 23 3 3 3 15 15 25 7 7 17 9 9 18 10 10 10 30 30 31 11 11 11 33 33 34 1 1 2 12 12 18 13 13 17 1 1 1 20 20 38 19 19 19 40 40 41 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 11 11 9 27 27 7 8 8 5 21 22 21 22 22 9 12 12 5 16 16 7 13 13 14 23 24 23 24 24 15 25 26 25 26 26 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 8 8 18 36 36 17 37 37 20 38 39 38 39 39 40 41 42 41 42 42 117.69 110.4932 110.5873 111.2902 108.1259 123.6446 128.2295 127.6893 125.4185 106.8515 111.24 113.1755 108.0797 110.2519 107.9647 105.8306 107.4752 133.3847 119.1388 109.4419 122.3779 128.18 108.1048 130.2204 121.6748 110.1585 107.9158 112.852 109.0373 110.19 106.5365 109.9496 108.1196 112.816 108.9052 110.3585 106.5451 118.7733 118.7223 122.502 117.1048 120.7088 122.1863 112.0406 110.8995 111.0015 106.9545 107.819 107.9284 112.1296 110.7555 110.9121 107.0515 107.9704 107.8308 121.5448 109.8782 128.5726 121.359 120.3521 118.2887 121.9474 119.9273 118.1253 109.7656 108.5273 100.7815 112.6581 113.3871 110.9814 111.5199 111.6533 111.0842 107.8598 107.4423 107.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 9 27 27 8 8 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 9 9 4 4 5 5 4 4 7 7 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 28 28 9 9 29 29 12 12 36 36 1 1 1 38 38 38 39 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 8 20 38 39 5 21 22 5 21 22 14 23 24 14 23 24 15 25 26 15 25 26 5 16 5 16 7 13 7 13 3 21 22 3 21 22 9 12 9 12 4 16 4 16 4 13 4 13 17 28 17 28 1 2 1 2 18 29 18 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 36 18 36 17 37 17 37 13 37 13 37 40 41 42 40 41 42 40 41 42 -2.264 178.437 -78.4051 45.1096 161.7404 -167.0131 68.2112 -48.6548 69.3138 -55.4619 -172.3279 73.9726 -167.0896 -49.6473 -162.7611 -43.8233 73.619 -162.8284 -44.0483 73.5148 73.9591 -167.2608 -49.6977 -0.2165 179.6188 179.7242 -0.4405 0.0508 -179.9351 -179.8864 0.1278 39.2591 165.6618 -79.1684 -143.3722 -16.9694 98.2003 177.5036 -2.9217 -0.2561 179.3186 -177.5328 2.6442 0.2918 -179.5311 0.1275 -179.8852 -179.5186 0.4687 -179.9933 -0.5322 -0.4578 179.0033 -1.2057 179.5584 178.5966 -0.6392 179.8099 -0.1477 -0.1744 179.8681 -68.4404 50.9892 170.9591 173.3093 -67.2611 52.7088 56.7135 176.1432 -63.887 -67.0128 52.5011 172.1945 174.6909 -65.7952 53.8982 58.066 177.5799 -62.7267 0.1769 -179.9459 -179.2628 0.6144 -0.1206 179.9699 179.8362 -0.0732 0.1228 -179.9661 -179.7568 0.1542 -171.3737 -50.6269 68.8012 67.5688 -171.6844 -52.2562 -59.5362 61.2106 -179.3613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12008 LenP2D= 37929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.65D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00281 0.00394 0.00432 0.00442 0.00584 0.00735 0.00845 0.01331 0.01436 0.01616 0.01705 0.01739 0.01786 0.01853 0.01907 0.01941 0.02013 0.02068 0.02070 0.02135 0.02176 0.02223 0.02792 0.04218 0.04318 0.04976 0.05091 0.05315 0.05429 0.05443 0.05463 0.05579 0.05622 0.05680 0.05775 0.05836 0.06166 0.06476 0.09398 0.09474 0.10084 0.11690 0.12872 0.12985 0.13637 0.13797 0.14722 0.15669 0.15892 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16031 0.16051 0.16107 0.16318 0.18306 0.19584 0.20915 0.21976 0.22220 0.22755 0.23262 0.23866 0.24171 0.24628 0.24873 0.25060 0.25123 0.25166 0.25968 0.27339 0.29560 0.29953 0.30582 0.31007 0.31694 0.31942 0.32180 0.32266 0.32411 0.32680 0.33079 0.33146 0.33237 0.33531 0.33698 0.33784 0.33862 0.33941 0.34130 0.34210 0.34286 0.34313 0.34350 0.34507 0.34657 0.34786 0.35127 0.35570 0.35673 0.37226 0.38360 0.39450 0.40724 0.41233 0.42325 0.42877 0.43378 0.46741 0.47233 0.47780 0.48846 0.49589 0.89157 RFO step: Lambda=-9.58388215D-08. 1 2 3 0.00146371 0.00000126 0.00000000 0.00000092 0.00000006 0.00000006 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 A73 A74 A75 A76 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 2.67706 2.81940 2.37830 2.82241 2.81388 2.81875 2.66293 2.62405 1.92430 2.85477 2.73621 2.66616 2.10605 2.09286 2.72997 2.69137 2.76265 2.67383 2.91244 2.08752 2.11767 2.91067 2.08879 2.11613 2.65506 2.06696 2.65905 2.07005 2.08821 2.08693 2.09018 2.08886 2.08621 2.09017 2.70380 2.07045 2.07123 2.89441 2.08649 2.08278 2.09006 2.08599 2.08405 2.02735 1.94038 1.94857 1.96300 1.90678 2.14053 2.23587 2.21949 2.20839 1.85401 1.97285 1.95812 1.87137 1.90831 1.89030 1.85774 1.87953 2.32457 2.07907 1.90926 2.10131 2.27261 1.87519 2.27484 2.13315 1.97795 1.87741 1.93910 1.89080 1.91467 1.85906 1.96961 1.87174 1.94188 1.89388 1.92209 1.86000 2.07198 2.07757 2.13347 2.04726 2.12275 2.11318 1.96070 1.92311 1.92426 1.88496 1.87426 1.89456 1.96141 1.91783 1.92441 1.88727 1.87584 1.89532 2.14292 1.91845 2.22178 2.11540 2.09082 2.07695 2.11946 2.08301 2.08071 1.93324 1.89250 1.81265 1.94102 1.95704 1.92247 1.91568 1.93774 1.93132 1.88897 1.88797 1.90096 -0.03491 3.11426 -1.51033 0.62411 2.66862 -2.90005 1.21545 -0.81816 1.17542 -0.99227 -3.02587 1.31366 -2.87990 -0.85149 -2.76978 -0.68015 1.34826 -2.77327 -0.68862 1.33910 1.31461 -2.88393 -0.85621 -0.00144 3.13840 -3.14019 -0.00035 0.00073 3.13716 3.13929 -0.00747 0.73604 2.93074 -1.33490 -2.46786 -0.27316 1.74439 3.08840 -0.05607 -0.00106 3.13766 -3.08837 0.05520 0.00152 -3.13809 0.00021 -3.13673 -3.13898 0.00727 3.13403 -0.02662 -0.01070 3.11183 -0.02993 3.11968 3.10950 -0.02408 -3.13596 0.00619 -0.00020 -3.14122 -1.10648 0.99607 3.08694 3.09473 -1.08590 1.00496 1.07191 -3.10872 -1.01785 -1.09962 1.00268 3.09123 3.11176 -1.06913 1.01943 1.08200 -3.09889 -1.01034 0.00749 -3.14026 -3.11440 0.02103 -0.00329 -3.14143 3.13774 -0.00040 -0.00036 3.13779 -3.13584 0.00231 -3.06931 -0.98162 1.13145 1.10801 -3.08748 -0.97442 -1.05322 1.03447 -3.13565 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00009 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 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-0.00003 0.00011 0.00073 0.00077 0.00073 0.00095 0.00099 0.00095 -0.00037 -0.00016 -0.00055 -0.00034 0.00040 0.00013 0.00058 0.00030 0.00033 0.00020 0.00015 0.00002 -0.00026 -0.00016 -0.00003 0.00007 -0.00003 0.00022 0.00027 0.00052 -0.00018 -0.00010 -0.00002 0.00006 0.00116 0.00107 0.00117 0.00111 0.00102 0.00112 0.00123 0.00113 0.00124 -0.00029 -0.00026 -0.00031 -0.00022 -0.00019 -0.00025 -0.00002 0.00001 -0.00004 0.00004 0.00009 -0.00007 -0.00001 0.00003 -0.00002 -0.00005 -0.00009 -0.00004 0.00001 -0.00009 -0.00005 0.00077 0.00070 0.00070 0.00072 0.00066 0.00065 0.00052 0.00046 0.00045 -0.00004 -0.00002 0.00006 0.00008 0.00005 0.00003 0.00007 0.00005 -0.00006 -0.00008 -0.00006 -0.00004 0.00001 0.00005 0.00003 -0.00008 -0.00025 -0.00006 -0.00003 0.00002 -0.00003 -0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00006 -0.00005 -0.00005 -0.00004 -0.00007 -0.00004 -0.00005 -0.00011 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00009 -0.00008 -0.00012 -0.00010 0.00012 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00005 -0.00010 0.00006 0.00002 -0.00005 0.00003 0.00002 0.00004 -0.00006 0.00000 0.00004 -0.00004 -0.00004 0.00012 0.00006 -0.00005 -0.00007 -0.00001 0.00018 -0.00006 0.00015 -0.00020 -0.00003 -0.00006 -0.00002 0.00008 -0.00006 -0.00001 0.00011 -0.00010 -0.00004 0.00010 -0.00004 0.00000 -0.00002 0.00000 0.00017 0.00004 -0.00011 0.00005 -0.00008 -0.00007 -0.00017 0.00010 0.00007 0.00001 -0.00007 0.00006 0.00003 -0.00009 0.00006 0.00020 -0.00002 -0.00024 -0.00003 -0.00007 0.00015 -0.00015 -0.00007 0.00002 -0.00007 0.00014 0.00014 -0.00017 0.00008 0.00170 0.00177 0.00181 0.00033 0.00027 0.00021 0.00034 0.00028 0.00022 -0.00137 -0.00138 -0.00129 -0.00151 -0.00152 -0.00143 0.00061 0.00043 0.00040 0.00075 0.00057 0.00054 -0.00022 -0.00002 -0.00031 -0.00011 -0.00014 0.00009 -0.00005 0.00019 0.00022 0.00025 0.00029 0.00030 0.00032 0.00036 -0.00049 -0.00024 -0.00056 -0.00030 0.00042 0.00019 0.00048 0.00025 0.00043 0.00023 0.00022 0.00001 -0.00032 -0.00018 -0.00003 0.00010 0.00006 0.00033 0.00031 0.00058 -0.00026 -0.00014 0.00000 0.00012 0.00049 0.00054 0.00057 0.00041 0.00045 0.00048 0.00048 0.00053 0.00056 -0.00126 -0.00106 -0.00120 -0.00117 -0.00097 -0.00110 -0.00096 -0.00076 -0.00090 0.00005 0.00011 -0.00009 -0.00003 0.00002 0.00001 -0.00011 -0.00011 -0.00004 -0.00004 -0.00010 -0.00010 0.00121 0.00098 0.00112 0.00111 0.00088 0.00102 0.00099 0.00076 0.00090 2.67703 2.81939 2.37836 2.82249 2.81392 2.81878 2.66300 2.62410 1.92424 2.85470 2.73615 2.66612 2.10606 2.09290 2.72999 2.69128 2.76239 2.67377 2.91240 2.08753 2.11764 2.91065 2.08883 2.11615 2.65502 2.06695 2.65904 2.06999 2.08816 2.08688 2.09015 2.08879 2.08617 2.09012 2.70369 2.07042 2.07121 2.89441 2.08648 2.08278 2.09006 2.08595 2.08397 2.02726 1.94026 1.94847 1.96312 1.90673 2.14057 2.23588 2.21948 2.20838 1.85403 1.97286 1.95810 1.87137 1.90836 1.89019 1.85780 1.87955 2.32453 2.07911 1.90928 2.10135 2.27255 1.87519 2.27488 2.13311 1.97791 1.87753 1.93915 1.89075 1.91460 1.85905 1.96979 1.87169 1.94202 1.89368 1.92206 1.85994 2.07196 2.07765 2.13341 2.04725 2.12285 2.11308 1.96066 1.92321 1.92422 1.88496 1.87425 1.89455 1.96158 1.91786 1.92430 1.88731 1.87575 1.89525 2.14276 1.91855 2.22185 2.11541 2.09075 2.07702 2.11949 2.08293 2.08076 1.93345 1.89248 1.81240 1.94099 1.95697 1.92262 1.91553 1.93766 1.93134 1.88889 1.88811 1.90110 -0.03508 3.11435 -1.50863 0.62588 2.67043 -2.89972 1.21571 -0.81795 1.17576 -0.99199 -3.02566 1.31228 -2.88128 -0.85278 -2.77129 -0.68166 1.34683 -2.77266 -0.68819 1.33950 1.31536 -2.88336 -0.85567 -0.00166 3.13838 -3.14050 -0.00046 0.00060 3.13725 3.13924 -0.00728 0.73627 2.93098 -1.33461 -2.46756 -0.27284 1.74475 3.08791 -0.05631 -0.00162 3.13735 -3.08795 0.05539 0.00200 -3.13784 0.00064 -3.13650 -3.13876 0.00728 3.13372 -0.02681 -0.01074 3.11193 -0.02987 3.12001 3.10981 -0.02350 -3.13623 0.00606 -0.00020 -3.14110 -1.10599 0.99661 3.08751 3.09514 -1.08545 1.00545 1.07240 -3.10819 -1.01729 -1.10088 1.00161 3.09003 3.11059 -1.07010 1.01832 1.08103 -3.09966 -1.01123 0.00754 -3.14015 -3.11449 0.02100 -0.00327 -3.14142 3.13763 -0.00051 -0.00041 3.13775 -3.13594 0.00221 -3.06810 -0.98064 1.13257 1.10913 -3.08660 -0.97339 -1.05223 1.03523 -3.13475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.008420 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.020403e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 19 19 19 20 20 20 16 19 16 6 10 11 8 9 27 6 7 8 21 22 9 12 16 13 14 23 24 15 25 26 17 28 18 29 30 31 32 33 34 35 18 36 37 20 38 39 40 41 42 1.4166 1.492 1.2585 1.4936 1.489 1.4916 1.4092 1.3886 1.0183 1.5107 1.4479 1.4109 1.1145 1.1075 1.4446 1.4242 1.4619 1.4149 1.5412 1.1047 1.1206 1.5403 1.1053 1.1198 1.405 1.0938 1.4071 1.0954 1.105 1.1044 1.1061 1.1054 1.104 1.1061 1.4308 1.0956 1.096 1.5317 1.1041 1.1022 1.106 1.1039 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 16 6 6 10 8 8 9 6 6 7 3 3 3 5 5 21 5 5 9 4 4 5 4 4 7 3 3 3 14 14 23 3 3 3 15 15 25 7 7 17 9 9 18 10 10 10 30 30 31 11 11 11 33 33 34 1 1 2 12 12 18 13 13 17 1 1 1 20 20 38 19 19 19 40 40 41 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 11 11 9 27 27 7 8 8 5 21 22 21 22 22 9 12 12 5 16 16 7 13 13 14 23 24 23 24 24 15 25 26 25 26 26 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 8 8 18 36 36 17 37 37 20 38 39 38 39 39 40 41 42 41 42 42 116.1584 111.1753 111.645 112.4715 109.2504 122.6432 128.1062 127.1672 126.5315 106.2272 113.036 112.1918 107.2218 109.3378 108.3061 106.4409 107.6893 133.1883 119.1222 109.3927 120.3962 130.211 107.4404 130.3387 122.2203 113.3284 107.5679 111.102 108.3348 109.7027 106.5161 112.8504 107.2429 111.2613 108.5112 110.1279 106.5704 118.7159 119.0357 122.239 117.2994 121.6244 121.0763 112.3398 110.1861 110.2521 108.0004 107.3872 108.5502 112.3805 109.8833 110.2606 108.1325 107.4775 108.5938 122.7805 109.9192 127.2986 121.2035 119.7949 119.0007 121.4362 119.3478 119.2157 110.7667 108.4322 103.857 111.2122 112.1299 110.1494 109.7604 111.0241 110.6566 108.2298 108.1728 108.9169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 16 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 9 27 27 8 8 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 9 9 4 4 5 5 4 4 7 7 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 28 28 9 9 29 29 12 12 36 36 1 1 1 38 38 38 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 16 16 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 8 20 38 39 5 21 22 5 21 22 14 23 24 14 23 24 15 25 26 15 25 26 5 16 5 16 7 13 7 13 3 21 22 3 21 22 9 12 9 12 4 16 4 16 4 13 4 13 17 28 17 28 1 2 1 2 18 29 18 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 36 18 36 17 37 17 37 13 37 13 37 40 41 42 40 41 42 40 41 -2.0003 178.4342 -86.5354 35.7589 152.9007 -166.1606 69.64 -46.8769 67.3465 -56.8529 -173.3698 75.2669 -165.0059 -48.7868 -158.6967 -38.9695 77.2496 -158.8964 -39.4552 76.7247 75.3215 -165.2373 -49.0574 -0.0824 179.8171 -179.9197 -0.0203 0.0421 179.7461 179.868 -0.428 42.1722 167.9188 -76.4841 -141.3978 -15.6512 99.946 176.9524 -3.2126 -0.0606 179.7744 -176.9506 3.163 0.0872 -179.7993 0.0121 -179.7213 -179.8502 0.4164 179.5668 -1.5253 -0.6131 178.2948 -1.7148 178.7444 178.161 -1.3797 -179.6775 0.3549 -0.0113 -179.9788 -63.3968 57.0706 176.8684 177.3151 -62.2176 57.5802 61.4162 -178.1165 -58.3187 -63.0036 57.4491 177.1144 178.2909 -61.2564 58.409 61.9939 -177.5535 -57.8881 0.4292 -179.9239 -178.4419 1.205 -0.1885 -179.9909 179.7793 -0.0231 -0.0208 179.7818 -179.6705 0.1321 -175.8582 -56.2424 64.8273 63.4844 -176.8997 -55.83 -60.3452 59.2707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:14,15,20,10,11,19,17,18,12,13,6,7,5,9,8,16,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1NNC3CC3C3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s5;s4s7;s3;s3;s7;s9;s10;s11;s1s2s8;s12;s13s17;s1;s19;s6;s6;s10;s10;s11;s11;s4;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266778 0.000000 5.770225 4.387294 0.000000 2.689491 3.665724 4.694337 0.000000 3.686214 3.083734 2.468982 2.302786 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6.805138 8.051645 9.525328 9.802922 4.535300 3.639445 2.483870 2.517645 5.524627 4.822584 8.666497 4.659908 9.359712 1.781850 1.794496 0.000000 8.087248 6.782516 2.848175 6.879587 5.004340 4.290998 5.187155 6.143656 6.404707 2.932070 2.211511 4.838796 7.195566 4.022988 1.105378 6.885238 5.818637 6.919119 9.119802 10.048046 4.684890 4.922623 2.133562 3.607272 3.103341 2.578162 7.791425 4.104063 8.178045 4.923027 3.928380 4.488802 0.000000 7.375750 6.545791 2.767024 5.721038 4.182634 4.005372 3.938514 5.300569 5.026121 3.574871 2.178944 3.441634 5.617092 4.450845 1.103975 6.318829 4.225218 5.252622 8.592299 9.562265 4.664242 4.705981 3.228195 4.440077 2.503516 3.107941 6.624702 2.931992 6.585462 5.132738 4.083398 5.224647 1.788904 0.000000 7.461401 6.522328 3.475290 6.323131 4.906685 4.617702 5.031585 5.759499 5.950687 4.136878 2.185335 4.928454 6.678533 5.400591 1.106070 6.460910 5.761360 6.574861 8.482852 9.614502 4.889858 5.519370 3.628645 4.652992 2.491560 2.520323 7.109659 4.549582 7.526834 6.119228 5.327602 6.033011 1.783153 1.794671 0.000000 7.843775 7.900504 5.138705 5.264649 4.780071 5.467436 3.431576 5.693294 3.897808 6.118234 5.597589 2.168925 3.453713 5.978825 5.414822 7.149298 1.095633 2.183483 9.323835 9.935999 6.531573 5.585329 6.363015 7.112693 5.361929 6.713058 6.047556 2.533105 4.359404 6.068845 5.160554 6.933070 5.968389 4.405662 6.067302 0.000000 7.314620 8.109900 6.628752 4.685274 5.344872 6.532210 3.926458 5.676086 3.408961 7.875293 6.884348 3.451717 2.166342 7.919734 6.948529 7.070406 2.186177 1.096049 8.784279 9.404596 7.445233 6.763647 8.261339 8.715616 6.270615 7.932310 5.100959 4.368834 2.509788 7.809864 7.280689 8.965298 7.752168 6.034619 7.371657 2.496956 0.000000 2.118193 2.424818 6.695872 4.663816 5.131989 5.523105 6.249846 3.980592 5.991622 7.555714 6.560213 7.642709 7.182904 8.456779 7.980585 2.575183 8.588309 8.388688 1.104122 2.188342 4.764648 6.044294 8.313019 7.101873 5.910328 6.285749 4.421034 8.064740 7.312253 8.013024 9.064545 9.219283 8.726580 8.395069 8.100526 9.643061 9.330378 0.000000 2.056300 3.755620 7.719897 4.516221 5.749826 6.531912 6.552244 4.385876 5.893341 8.778247 7.555364 7.969475 6.830151 9.611250 8.870415 3.294098 8.666907 8.170580 1.102159 2.198315 5.998570 7.053359 9.538014 8.489493 6.721055 7.473098 3.900042 8.599993 6.686988 9.132784 10.074731 10.477587 9.743543 9.115569 8.936400 9.757998 8.978724 1.808928 0.000000 3.442864 4.156723 8.545232 5.940737 6.721726 7.169553 7.727159 5.506172 7.290180 9.308319 8.715301 9.124950 8.337028 9.913554 10.188643 4.213519 9.962887 9.614373 2.171337 1.106014 6.507872 7.367125 10.210237 8.827466 8.103080 8.528272 5.487388 9.621826 8.293385 9.238687 10.539262 10.637721 10.901240 10.502150 10.439431 11.031573 10.476539 2.549453 2.541697 0.000000 2.728656 4.060482 8.026357 4.748444 5.879160 6.600797 6.647785 4.614556 6.033858 8.935787 8.331979 8.016038 6.942156 9.391000 9.749454 3.656141 8.700773 8.230593 2.185776 1.103860 6.195289 6.724053 9.884044 8.651266 7.641176 8.377660 4.212049 8.633394 6.824808 8.659758 9.866342 10.221225 10.525158 9.880467 10.086012 9.767509 9.026831 3.107243 2.553037 1.790427 0.000000 2.790586 2.903219 7.080226 4.917878 5.313652 5.643109 6.386360 4.264507 6.161785 7.773305 7.463769 7.728942 7.319269 8.248779 8.968154 3.053709 8.658610 8.479758 2.180362 1.102834 5.044434 5.703888 8.738778 7.327556 6.958153 7.355752 4.721011 8.139346 7.463983 7.517745 8.875980 8.969465 9.613924 9.243765 9.367675 9.689622 9.407994 2.512875 3.109783 1.788953 1.795574 0.000000 0.3850099 0.2327002 0.1655446 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11946 LenP2D= 37635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -881.274093508640 -881.277461261079 -0.003367752439 -881.551951812865 -0.274490551787 -881.580731761633 -0.028779948768 -881.689552441978 -0.108820680345 -881.694701009963 -0.005148567984 -881.695590213170 -0.000889203208 -881.695858644401 -0.000268431231 -881.695875202928 -0.000016558527 -881.695828385310 0.000046817619 -881.695830075385 -0.000001690075 -881.695828945424 0.000001129961 -881.695830865653 -0.000001920229 -881.695830883598 -0.000000017945 -881.695830885960 -0.000000002362 -881.695830886040 -0.000000000080 -881.695830886002 0.000000000038 -881.695830886 17 8.779534879370e+02 -5.197304944962e+03 1.866151329380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02776590e-01 3.98063263e-01 2.29832027e-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 42 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000057185 0.024179396 0.005437232 0.002261481 -0.071971554 -0.012054599 -0.008179799 -0.013429883 0.004363575 0.012895847 -0.014630870 -0.005000512 -0.006637623 0.000291091 0.001907141 0.004683794 -0.008321844 -0.008405056 -0.005293728 0.003415438 0.001414324 0.001029311 0.006590951 0.000069767 -0.001093792 0.003990471 0.001227347 0.007188930 0.008939586 0.004309317 0.000993412 0.010763712 -0.003996607 0.002281375 -0.018099968 -0.004145509 -0.020063321 -0.011013692 0.002055405 0.002022149 -0.000340411 -0.002445809 0.002024802 0.001945265 0.001944296 0.007232353 0.055269410 0.008300433 0.006131614 0.015935548 0.001007138 0.019886772 0.007277006 -0.002649089 -0.003779677 0.003768739 0.008453257 -0.002335881 -0.005543986 -0.009279641 0.003897683 0.002163875 -0.000046062 0.001154009 -0.000418729 0.007084718 -0.004752696 0.002335056 -0.003394604 -0.004262518 -0.001818843 0.001191347 0.002994856 -0.003499281 -0.003547835 -0.002278769 -0.004077568 -0.000952580 -0.010850589 0.005470851 0.003041567 0.000079959 -0.000118974 0.000486698 -0.004067233 0.006704353 0.001856768 -0.004204528 -0.000565145 -0.003920356 0.002783417 0.002956705 0.002085756 0.002816408 -0.006192829 -0.003252624 0.003383396 -0.005163925 0.000122050 -0.000691311 0.003844789 -0.001807284 -0.000115891 -0.000911328 0.007413895 0.005467139 0.000759671 -0.000960844 0.000592281 0.004067828 0.000598288 -0.002826856 -0.000523793 -0.000486416 -0.004952851 -0.005773710 -0.000709394 -0.005779125 -0.001899452 0.001814300 -0.000855025 0.005474955 0.000040897 0.001277410 -0.001828910 0.000829304 0.071971554 0.010191861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.706616967562 -881.706628720582 -0.000011753020 -881.706573492132 0.000055228450 -881.706566991451 0.000006500681 -881.706576130629 -0.000009139178 -881.706576170796 -0.000000040167 -881.706576395859 -0.000000225063 -881.706576401022 -0.000000005162 -881.706576401330 -0.000000000308 -881.706576401430 -0.000000000100 -881.706576401440 -0.000000000010 -881.706576401 11 8.772625081236e+02 -5.163142613696e+03 1.849460559060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -18.802596 -18.756134 -14.042459 -13.979464 -10.029243 -9.957174 -9.946433 -9.942968 -9.914254 -9.913684 -9.910638 -9.907213 -9.906632 -9.905148 -9.904763 -9.897344 -9.896781 -9.894569 -9.877774 -9.874075 -0.999867 -0.924953 -0.901977 -0.827239 -0.764130 -0.727186 -0.707293 -0.677736 -0.672047 -0.666929 -0.652594 -0.612346 -0.598938 -0.564652 -0.551236 -0.545055 -0.521413 -0.503346 -0.488423 -0.481608 -0.461226 -0.435269 -0.422364 -0.415523 -0.414032 -0.403975 -0.400277 -0.393666 -0.384755 -0.380733 -0.379606 -0.375127 -0.369872 -0.354423 -0.346822 -0.342423 -0.340266 -0.330877 -0.327826 -0.319276 -0.309906 -0.306935 -0.302724 -0.297507 -0.293397 -0.292705 -0.290846 -0.278427 -0.254006 -0.244579 -0.229468 -0.204652 -0.184908 -0.154594 -0.081669 -0.021227 -0.008999 0.044465 0.056408 0.081648 0.089917 0.092652 0.095061 0.102529 0.103383 0.106047 0.114305 0.122138 0.126145 0.132467 0.137765 0.140283 0.141620 0.144133 0.152792 0.155631 0.159447 0.164362 0.169975 0.173100 0.178342 0.185762 0.190718 0.192345 0.193590 0.197127 0.202732 0.205210 0.207390 0.217114 0.219815 0.225655 0.232108 0.239653 0.243454 0.252376 0.258910 0.262780 0.265320 0.275406 0.277814 0.280669 0.285353 0.292232 0.302016 0.308051 0.311597 0.315636 0.321927 0.330048 0.335882 0.347074 0.349166 0.351301 0.363208 0.364130 0.371760 0.378178 0.383860 0.388206 0.396242 0.397815 0.406069 0.410839 0.414073 0.425079 0.426640 0.435249 0.440319 0.453396 0.457079 0.469348 0.479238 0.491449 0.497600 0.509581 0.514989 0.530768 0.539216 0.549722 0.563125 0.580892 0.595897 0.608891 0.612922 0.619973 0.647145 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|42 H 1S|2S 1.13239 0.85932 0.94588 0.90431 0.98308 1.18102 1.25167 0.18972 0.39739 0.46923 1.13252 0.85916 0.97393 0.86261 1.28644 1.03970 1.05101 0.44264 0.21274 0.39058 1.15945 0.83084 0.83121 0.77719 0.99904 1.08717 0.90781 0.18747 0.28540 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0.24875 0.84660 0.86062 0.75264 0.08680 0.09244 0.16542 1.17439 0.81414 0.75095 0.53216 0.92453 0.90617 0.77921 0.15250 -0.02624 0.25175 1.17443 0.81415 0.75561 0.53655 0.90258 0.93109 0.76231 -0.01776 0.11702 0.23501 1.17444 0.81420 0.75052 0.60291 0.71934 0.92572 0.92719 0.05768 0.16180 0.12117 1.17423 0.81440 0.72812 0.67305 0.91085 0.93244 0.87377 0.19458 0.22461 0.13649 0.50800 0.24080 0.51279 0.27032 0.51807 0.27767 0.51229 0.30371 0.51607 0.25719 0.51233 0.30140 0.48478 0.18159 0.51005 0.21590 0.51479 0.25098 0.51282 0.27298 0.50919 0.26868 0.50946 0.28037 0.51278 0.28246 0.50943 0.25605 0.50957 0.28140 0.51602 0.26099 0.51600 0.26210 0.50998 0.25353 0.51624 0.26292 0.50711 0.27583 0.50890 0.26775 0.50824 0.24005 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 42 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.313995 -0.251341 -0.125022 -0.448258 0.285474 -0.495821 0.072365 0.005190 0.224372 -0.303733 -0.308745 -0.378167 -0.362838 -0.683520 -0.691178 0.162896 -0.259564 -0.210995 -0.254965 -0.662553 0.251203 0.216890 0.204258 0.183993 0.226739 0.186271 0.333627 0.274052 0.234231 0.214195 0.222127 0.210169 0.204763 0.234517 0.209028 0.222984 0.221903 0.236489 0.220844 0.217055 0.223354 0.251707 0.00000 -6.85319054e-01 4.76213652e-01 2.40121678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7419 1.2104 0.6103 2.2072 -101.5967 -114.2966 -121.2175 -6.7267 -3.5105 1.8834 10.7735 -1.9264 -8.8472 -6.7267 -3.5105 1.8834 -90.2339 68.1361 -39.9695 17.9094 12.8700 -4.3663 -7.5733 -4.9306 -6.6841 -1.7013 -4704.4850 -2926.1879 -787.3741 159.5456 -44.2606 39.9686 -4.9058 54.7902 -53.7174 -1343.5132 -1021.4421 -678.6839 -27.6895 -3.1764 11.6524 0 -881.7065764 4.338E-9 2.225E-5 8.0098658,-1.4322003,-6.5776655,-5.0011213,-2.6099679,1.4002432 C01 [X(C16H22N2O2)] -0.6853191 0.4762137 0.2401217 @ 0.000021049 -0.000033865 0.000018746 -0.000017103 0.000031831 0.000021104 0.000007169 -0.000014372 0.000015676 -0.000047347 0.000050330 0.000033701 0.000006659 0.000020608 -0.000025191 -0.000004093 0.000017382 0.000033568 0.000039479 -0.000011550 0.000008430 -0.000054799 -0.000093173 0.000016444 -0.000012823 0.000025285 -0.000028148 -0.000033774 0.000021262 -0.000000826 0.000008283 -0.000014223 -0.000054128 -0.000039380 -0.000009014 0.000018806 -0.000016142 0.000002218 -0.000007395 0.000001203 0.000005713 0.000003780 0.000002103 -0.000000912 0.000003548 0.000080637 0.000043560 -0.000039023 -0.000022305 0.000030922 0.000006131 0.000019250 -0.000042279 -0.000010661 -0.000022494 -0.000037259 -0.000004478 0.000005956 -0.000011441 -0.000016837 0.000001795 -0.000004548 -0.000005009 0.000002852 0.000003990 -0.000029171 0.000017146 -0.000009483 -0.000006982 0.000024420 0.000001313 -0.000005483 -0.000004795 0.000011289 0.000023522 0.000003633 0.000005000 0.000021467 0.000028507 -0.000013990 -0.000010346 0.000004234 0.000015067 -0.000001003 0.000024959 -0.000008886 -0.000007162 0.000012181 0.000003767 0.000016083 -0.000008567 -0.000014451 -0.000010990 -0.000004375 0.000010986 0.000008421 -0.000008971 0.000026013 0.000024328 0.000001608 -0.000008407 0.000009963 0.000000423 0.000011195 -0.000016134 -0.000013339 -0.000009629 -0.000003958 -0.000018940 -0.000002461 0.000000296 0.000010660 -0.000001786 -0.000015963 0.000009498 0.000021370 -0.000015281 0.000001320 0.000005205 -0.000000455 0.000001003 -0.000023620 0.000009537 -0.000006781 0.000001042 0.000021073 252.18339999999984 AuxInfo=1/0/N:14,15,20,10,11,19,17,18,12,13,6,7,5,9,8,16,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1NNC3CC3C3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s5;s4s7;s3;s3;s7;s9;s10;s11;s1s2s8;s12;s13s17;s1;s19;s6;s6;s10;s10;s11;s11;s4;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271834 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,20,10,11,19,17,18,12,13,6,7,5,9,8,16,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1NNC3CC3C3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s5;s4s7;s3;s3;s7;s9;s10;s11;s1s2s8;s12;s13s17;s1;s19;s6;s6;s10;s10;s11;s11;s4;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18901.inp" -scrdir="/scratch/" chk=000271834-Freq.chk nprocshared=4 mem=3GB #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 000271834 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000057 0.089829 0.026734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1554.7129506506 244 568 244 74 74 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 42 42 42 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 0 252.18339999999984 AuxInfo=1/0/N:14,15,20,10,11,19,17,18,12,13,6,7,5,9,8,16,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1NNC3CC3C3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s5;s4s7;s3;s3;s7;s9;s10;s11;s1s2s8;s12;s13s17;s1;s19;s6;s6;s10;s10;s11;s11;s4;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349769 0.000000 5.860672 4.453477 0.000000 2.660395 3.679967 4.732614 0.000000 3.735896 3.136462 2.505731 2.301430 0.000000 4.620831 3.190251 1.493558 3.765655 1.510682 0.000000 4.557722 4.487745 3.112873 2.284210 1.447938 2.649841 0.000000 2.356965 2.439471 3.771451 1.409159 1.410872 2.609634 2.286663 0.000000 4.038445 4.720691 4.456749 1.388589 2.335525 3.806586 1.444638 2.281266 0.000000 6.980049 5.229801 1.489039 6.096668 3.806193 2.460619 4.469718 5.028108 5.852455 0.000000 5.884744 4.631366 1.491619 4.907680 3.051692 2.469640 3.605547 4.031330 4.723802 2.477915 0.000000 5.981760 5.771243 3.252806 3.622426 2.635828 3.340021 1.424210 3.696194 2.473456 4.433242 3.844273 0.000000 5.151235 6.102499 5.560451 2.544365 3.688189 5.098141 2.503735 3.670206 1.414929 6.940161 5.779720 2.892568 0.000000 7.714032 6.043307 2.531814 6.630101 4.379153 3.146988 4.822208 5.667836 6.236153 1.541195 3.829305 4.542310 7.205074 0.000000 7.226335 6.148817 2.526196 5.945829 4.258820 3.819877 4.380786 5.306905 5.487950 3.160357 1.540259 4.168117 6.272911 4.335070 0.000000 1.416641 1.258544 4.535892 2.491523 2.605963 3.256048 3.727913 1.461930 3.661908 5.587009 4.682711 5.115499 4.991276 6.336215 6.107481 0.000000 6.759635 6.921638 4.615787 4.169766 3.844992 4.724196 2.434179 4.649706 2.802522 5.762874 5.054899 1.404998 2.475312 5.769807 5.128904 6.110912 0.000000 6.411285 7.059710 5.599450 3.753267 4.250214 5.444637 2.830672 4.638171 2.410031 6.877661 5.895176 2.470652 1.407110 6.982323 6.096265 6.058721 1.430790 0.000000 1.491964 2.770388 6.942901 4.149639 5.043277 5.681781 5.998448 3.738967 5.529803 7.912291 6.914094 7.420470 6.618141 8.692330 8.312761 2.469086 8.243255 7.897066 0.000000 2.488455 3.363646 7.624295 4.878625 5.688687 6.225621 6.651246 4.461233 6.211617 8.455963 7.852177 8.044910 7.271761 9.024501 9.314040 3.243620 8.869166 8.531611 1.531656 0.000000 4.262743 2.405637 2.174897 4.090573 2.153886 1.114473 3.520987 2.737004 4.462493 2.830184 2.738102 4.383638 5.835179 3.729360 4.244809 2.849859 5.744424 6.349958 5.094579 5.657369 0.000000 5.116273 3.652480 2.106352 4.253545 2.135345 1.107492 3.056255 3.175496 4.223996 2.570084 3.402878 3.569184 5.443657 2.693349 4.614161 3.779842 4.917225 5.702998 6.129527 6.418867 1.779678 0.000000 7.789976 6.079415 2.104875 6.834259 4.602843 3.385448 5.116735 5.834566 6.500968 1.104666 2.544863 4.902946 7.498172 2.160250 2.702938 6.424278 6.135664 7.318061 8.724895 9.375733 3.718867 3.635320 0.000000 6.825533 4.819022 2.162075 6.379622 4.133340 2.651159 5.077488 5.152865 6.368945 1.120626 2.901957 5.287966 7.575628 2.189893 3.829771 5.415641 6.664239 7.678223 7.573915 8.063296 2.568135 2.750312 1.783235 0.000000 5.072899 4.192439 2.103368 4.025141 2.547087 2.529080 3.043631 3.289168 3.924352 3.394332 1.105340 3.552051 4.988230 4.625516 2.162229 4.010192 4.668705 5.277428 6.175776 7.217600 2.781097 3.590937 3.615216 3.762544 0.000000 5.982827 4.459049 2.165707 5.494483 3.685287 2.889037 4.509210 4.453953 5.543630 2.680612 1.119807 4.904582 6.690726 4.197220 2.193953 4.769775 6.144495 6.927159 6.807826 7.765033 2.720734 3.809196 2.684346 2.679712 1.783747 0.000000 2.334640 3.986223 5.698142 1.018294 3.267782 4.680879 3.279110 2.137916 2.170325 7.051912 5.783158 4.568579 2.945971 7.609139 6.825405 2.728146 4.956488 4.303910 3.731867 4.469978 4.869441 5.155537 7.792931 7.266466 4.842578 6.288921 0.000000 6.590403 5.996587 2.668433 4.460469 2.947851 3.128752 2.176444 4.238160 3.462037 3.620529 3.447436 1.093789 3.986024 3.623809 3.634932 5.551066 2.193167 3.474003 7.963860 8.564559 4.218586 3.263471 4.009805 4.585954 3.481690 4.507423 5.452347 0.000000 5.241023 6.570578 6.558489 2.890891 4.530489 6.001561 3.501268 4.220205 2.197135 7.960107 6.696562 3.987973 1.095423 8.255920 7.213566 5.372923 3.471735 2.184301 6.632335 7.270823 6.639913 6.359831 8.532261 8.541016 5.823351 7.550103 2.909769 5.081406 0.000000 7.226448 5.591294 2.858243 6.243820 4.087820 2.919847 4.617524 5.270760 5.946263 2.211573 4.301725 4.516026 6.958631 1.105033 5.064260 5.878652 5.752154 6.851322 8.172288 8.345929 3.487180 2.122486 3.100891 2.568450 4.918973 4.666658 7.183902 3.762115 7.965503 0.000000 8.106732 6.674336 2.777211 6.673608 4.529426 3.570518 4.631553 5.904227 6.056836 2.183925 4.018581 4.037335 6.846900 1.104357 4.225799 6.783650 5.113560 6.423814 9.212379 9.591950 4.371972 3.177725 2.512478 3.108657 4.754746 4.618982 7.681075 3.017259 7.927629 1.787439 0.000000 8.637460 6.816812 3.478310 7.698978 5.434623 4.120271 5.927501 6.683062 7.339597 2.186056 4.626257 5.617068 8.307368 1.106077 5.011212 7.240247 6.805138 8.051644 9.525327 9.802922 4.535300 3.639446 2.483870 2.517645 5.524627 4.822584 8.666497 4.659908 9.359712 1.781850 1.794496 0.000000 8.087247 6.782516 2.848175 6.879588 5.004340 4.290999 5.187154 6.143656 6.404706 2.932070 2.211511 4.838796 7.195566 4.022988 1.105377 6.885238 5.818637 6.919119 9.119802 10.048046 4.684891 4.922624 2.133563 3.607272 3.103342 2.578162 7.791425 4.104063 8.178045 4.923026 3.928380 4.488802 0.000000 7.375750 6.545791 2.767024 5.721039 4.182634 4.005372 3.938514 5.300569 5.026121 3.574871 2.178944 3.441634 5.617093 4.450845 1.103975 6.318829 4.225219 5.252622 8.592299 9.562265 4.664242 4.705981 3.228195 4.440077 2.503517 3.107941 6.624703 2.931992 6.585463 5.132737 4.083398 5.224647 1.788904 0.000000 7.461400 6.522328 3.475289 6.323130 4.906685 4.617703 5.031584 5.759499 5.950686 4.136877 2.185335 4.928454 6.678533 5.400591 1.106070 6.460910 5.761360 6.574861 8.482851 9.614501 4.889858 5.519371 3.628646 4.652991 2.491560 2.520323 7.109658 4.549583 7.526834 6.119228 5.327602 6.033011 1.783153 1.794671 0.000000 7.843775 7.900504 5.138705 5.264649 4.780071 5.467436 3.431576 5.693294 3.897808 6.118234 5.597590 2.168926 3.453714 5.978825 5.414823 7.149299 1.095633 2.183483 9.323835 9.935999 6.531574 5.585330 6.363015 7.112693 5.361930 6.713058 6.047556 2.533105 4.359404 6.068845 5.160555 6.933071 5.968389 4.405663 6.067303 0.000000 7.314620 8.109900 6.628752 4.685274 5.344872 6.532210 3.926458 5.676086 3.408960 7.875292 6.884348 3.451717 2.166343 7.919733 6.948530 7.070407 2.186176 1.096049 8.784279 9.404596 7.445234 6.763647 8.261339 8.715616 6.270614 7.932310 5.100959 4.368834 2.509789 7.809864 7.280688 8.965298 7.752167 6.034619 7.371657 2.496955 0.000000 2.118193 2.424818 6.695872 4.663816 5.131989 5.523105 6.249847 3.980593 5.991622 7.555714 6.560213 7.642709 7.182904 8.456779 7.980586 2.575182 8.588309 8.388688 1.104121 2.188342 4.764648 6.044294 8.313019 7.101874 5.910328 6.285748 4.421034 8.064740 7.312253 8.013025 9.064545 9.219283 8.726581 8.395070 8.100525 9.643061 9.330378 0.000000 2.056301 3.755620 7.719898 4.516221 5.749826 6.531912 6.552245 4.385876 5.893342 8.778247 7.555364 7.969475 6.830151 9.611250 8.870415 3.294098 8.666908 8.170580 1.102160 2.198315 5.998570 7.053359 9.538014 8.489493 6.721054 7.473098 3.900042 8.599993 6.686988 9.132784 10.074731 10.477587 9.743543 9.115570 8.936399 9.757998 8.978724 1.808928 0.000000 3.442864 4.156723 8.545232 5.940736 6.721726 7.169552 7.727159 5.506171 7.290180 9.308320 8.715301 9.124949 8.337027 9.913554 10.188643 4.213519 9.962887 9.614372 2.171337 1.106014 6.507872 7.367125 10.210237 8.827466 8.103080 8.528271 5.487388 9.621826 8.293384 9.238687 10.539262 10.637721 10.901240 10.502150 10.439431 11.031572 10.476539 2.549453 2.541697 0.000000 2.728656 4.060483 8.026358 4.748444 5.879160 6.600797 6.647786 4.614556 6.033859 8.935788 8.331979 8.016038 6.942156 9.391000 9.749455 3.656141 8.700773 8.230593 2.185776 1.103860 6.195289 6.724053 9.884044 8.651266 7.641176 8.377660 4.212049 8.633395 6.824808 8.659759 9.866343 10.221226 10.525159 9.880468 10.086012 9.767509 9.026831 3.107243 2.553037 1.790427 0.000000 2.790586 2.903219 7.080226 4.917878 5.313651 5.643109 6.386360 4.264507 6.161785 7.773306 7.463769 7.728941 7.319269 8.248779 8.968154 3.053709 8.658609 8.479758 2.180362 1.102834 5.044434 5.703887 8.738778 7.327556 6.958153 7.355751 4.721011 8.139346 7.463983 7.517745 8.875980 8.969465 9.613924 9.243765 9.367675 9.689622 9.407994 2.512875 3.109784 1.788953 1.795574 0.000000 C16H22N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:14,15,20,10,11,19,17,18,12,13,6,7,5,9,8,16,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1NNC3CC3C3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s5;s4s7;s3;s3;s7;s9;s10;s11;s1s2s8;s12;s13s17;s1;s19;s6;s6;s10;s10;s11;s11;s4;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3850099 0.2327002 0.1655446 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11946 LenP2D= 37635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -881.295660883808 -881.425585770623 -0.129924886815 -881.492633666376 -0.067047895753 -880.863125724713 0.629507941664 -881.654647630101 -0.791521905388 -881.695264628323 -0.040616998222 -881.705241767935 -0.009977139613 -881.706642161850 -0.001400393915 -881.706713624761 -0.000071462910 -881.706722061034 -0.000008436273 -881.706615715696 0.000106345338 -881.706618070620 -0.000002354924 -881.706616876513 0.000001194107 -881.706618377825 -0.000001501312 -881.706618442865 -0.000000065040 -881.706618444115 -0.000000001250 -881.706618444131 -0.000000000016 -881.706618444149 -0.000000000018 -881.706618444153 -0.000000000004 -881.706618444 19 8.772622217927e+02 -5.163142304447e+03 1.849460513559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.98D+02 1.59D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.85D+02 3.77D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 7.73D-01 8.32D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.02D-04 1.08D-03. 72 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.89D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 6.20D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.75D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 585 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.046 27.291 233.845 -12.544 3.973 129.889 474.950 66.115 454.375 -43.600 12.102 201.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5194S 2018-03-15T10:53:28.000+01:00 -18.80261 -18.75613 -14.04246 -13.97948 -10.02925 -9.95718 -9.94643 -9.94297 -9.91426 -9.91369 -9.91065 -9.90721 -9.90664 -9.90514 -9.90476 -9.89734 -9.89678 -9.89457 -9.87778 -9.87408 -0.99987 -0.92496 -0.90197 -0.82724 -0.76413 -0.72718 -0.70729 -0.67774 -0.67204 -0.66693 -0.65259 -0.61235 -0.59894 -0.56465 -0.55124 -0.54505 -0.52141 -0.50335 -0.48843 -0.48161 -0.46123 -0.43527 -0.42237 -0.41552 -0.41404 -0.40398 -0.40028 -0.39367 -0.38475 -0.38073 -0.37961 -0.37513 -0.36987 -0.35442 -0.34682 -0.34242 -0.34026 -0.33088 -0.32783 -0.31927 -0.30990 -0.30694 -0.30272 -0.29751 -0.29339 -0.29270 -0.29085 -0.27843 -0.25401 -0.24458 -0.22947 -0.20465 -0.18491 -0.15460 -0.08167 -0.02122 -0.00900 0.04446 0.05641 0.08165 0.08991 0.09264 0.09506 0.10252 0.10337 0.10604 0.11430 0.12213 0.12614 0.13248 0.13776 0.14028 0.14161 0.14413 0.15279 0.15563 0.15945 0.16436 0.16997 0.17309 0.17834 0.18575 0.19072 0.19234 0.19359 0.19712 0.20273 0.20520 0.20739 0.21711 0.21980 0.22566 0.23211 0.23966 0.24346 0.25238 0.25890 0.26278 0.26531 0.27541 0.27781 0.28069 0.28535 0.29225 0.30202 0.30804 0.31159 0.31565 0.32193 0.33005 0.33588 0.34709 0.34920 0.35129 0.36321 0.36413 0.37176 0.37817 0.38387 0.38822 0.39625 0.39782 0.40609 0.41084 0.41405 0.42507 0.42663 0.43524 0.44031 0.45338 0.45707 0.46935 0.47923 0.49144 0.49757 0.50961 0.51497 0.53074 0.53918 0.54969 0.56312 0.58085 0.59587 0.60886 0.61290 0.61995 0.64712 0.66116 0.68478 0.70656 0.73321 0.74314 0.74690 0.77876 0.79675 0.81975 0.82361 0.82572 0.84851 0.86981 0.88292 0.88777 0.89949 0.91033 0.91613 0.93089 0.94629 0.95835 0.97572 0.97709 0.98677 0.99991 1.01125 1.02415 1.04966 1.05809 1.07328 1.07991 1.08420 1.08965 1.09555 1.09852 1.11872 1.12741 1.13163 1.13332 1.15477 1.19780 1.21859 1.22176 1.22914 1.24907 1.26665 1.31018 1.32535 1.33421 1.35461 1.40035 1.43908 1.48333 1.50518 1.55496 1.69419 1.75378 22.30666 22.46815 22.48969 22.52449 22.55641 22.57515 22.58248 22.60821 22.62229 22.64264 22.65756 22.67418 22.68982 22.70247 22.77225 22.81374 31.51867 31.55463 41.51848 41.55886 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 42 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.313955 -0.251301 -0.124997 -0.448267 0.285242 -0.495776 0.072625 0.005237 0.224220 -0.303907 -0.308796 -0.378201 -0.362825 -0.683414 -0.691241 0.162806 -0.259523 -0.211025 -0.255003 -0.662541 0.251221 0.216930 0.204282 0.184037 0.226762 0.186301 0.333633 0.274044 0.234250 0.214184 0.222108 0.210157 0.204787 0.234540 0.209047 0.222966 0.221913 0.236493 0.220857 0.217055 0.223358 0.251716 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 O O N N C C C C C C C C C C C C C C C C -0.313955 -0.251301 -0.124997 -0.114633 0.285242 -0.027626 0.072625 0.005237 0.224220 0.084412 0.104267 -0.104157 -0.128575 -0.036965 -0.042868 0.162806 -0.036557 0.010888 0.202348 0.029587 0.00000 -7.26989450e-01 4.29997072e-01 2.01607206e-01 2.60045743e+02 2.72907205e+01 2.33844974e+02 -1.25438660e+01 3.97298760e+00 1.29888635e+02 -10.3780 -0.0006 -0.0004 0.0005 4.8392 8.7051 16.8095 40.7595 41.1227 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 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|A|A|A 14.5641 40.7364 41.0306 50.4436 57.2697 66.8039 85.5012 101.1438 110.4243 114.0704 161.8504 187.3628 194.7130 214.2962 235.8994 266.1267 268.1497 289.1834 293.0646 314.9762 340.8621 357.5067 382.3808 424.6572 436.3415 442.7180 474.2398 561.6746 566.8266 573.4483 603.2610 604.8885 632.3441 706.9912 721.2013 737.7050 751.2438 760.9844 767.0371 793.5270 798.0473 802.7998 818.6234 858.1656 862.6564 889.7005 923.3050 951.2133 983.1626 986.5776 991.8303 1006.8269 1021.0411 1045.8924 1063.0213 1073.6181 1085.0349 1095.2485 1108.3684 1120.9569 1152.8436 1153.9836 1162.5163 1170.8817 1198.6744 1226.1267 1245.9701 1262.6086 1280.3393 1284.2002 1286.6295 1312.0653 1343.6189 1356.7582 1360.3304 1361.8316 1375.5793 1386.6745 1389.1974 1389.6598 1411.7013 1422.2825 1449.1219 1458.0078 1463.4164 1463.7398 1466.6160 1469.0010 1473.7819 1478.5675 1484.1565 1484.9979 1488.6056 1489.9326 1550.7339 1576.4457 1627.4026 1631.9142 2849.2702 2862.6246 2915.5232 2981.8064 2982.2364 2991.8935 3004.6710 3028.0487 3030.5220 3037.8263 3072.7541 3075.5724 3086.3842 3087.2812 3089.7104 3091.2852 3116.8846 3125.9185 3139.1169 3155.5269 3169.9985 3607.6648 2.9365 3.0286 3.5633 3.3478 2.7320 2.5054 6.8425 2.4179 3.6571 3.0993 3.4330 2.0980 1.4599 1.2351 1.5859 3.7660 2.5384 2.0281 3.8394 2.9123 4.0065 3.8752 5.3552 3.2596 2.8639 3.1924 2.8221 5.0879 3.9929 5.7598 5.3970 1.0971 5.4282 4.1650 5.3886 4.4292 2.6320 1.6484 3.1225 1.2297 1.6200 1.2925 2.0004 3.0947 1.5932 2.9469 2.5755 1.3661 1.9706 1.7454 1.7005 2.0763 2.8327 3.5187 3.3258 1.8953 2.1466 2.1598 1.9083 1.8113 1.8732 1.7149 1.6669 1.4983 2.3432 1.4761 2.0381 1.3013 1.1155 1.2284 1.2073 3.6955 2.1080 1.3112 1.3257 1.3489 1.4223 1.2288 1.2354 1.2325 3.4974 3.7620 4.3809 1.1077 1.0502 1.0565 1.0542 1.0609 1.0898 1.0893 1.0558 1.1445 2.4354 1.0720 8.0822 6.2427 8.1805 9.0030 1.0723 1.0714 1.0680 1.0358 1.0359 1.0361 1.0889 1.0591 1.0876 1.0872 1.0983 1.0977 1.0981 1.1003 1.1002 1.1031 1.1055 1.0853 1.0904 1.0962 1.0983 1.0806 0.0004 0.0030 0.0035 0.0050 0.0053 0.0066 0.0295 0.0146 0.0263 0.0238 0.0530 0.0434 0.0326 0.0334 0.0520 0.1571 0.1075 0.0999 0.1943 0.1702 0.2743 0.2918 0.4613 0.3463 0.3213 0.3687 0.3740 0.9457 0.7559 1.1160 1.1572 0.2365 1.2788 1.2266 1.6513 1.4202 0.8752 0.5624 1.0824 0.4562 0.6079 0.4908 0.7898 1.3428 0.6986 1.3744 1.2936 0.7283 1.1223 1.0010 0.9856 1.2401 1.7399 2.2678 2.2143 1.2871 1.4890 1.5265 1.3813 1.3409 1.4668 1.3455 1.3273 1.2102 1.9836 1.3075 1.8642 1.2222 1.0774 1.1936 1.1776 3.7483 2.2422 1.4221 1.4454 1.4739 1.5857 1.3921 1.4047 1.4024 4.1066 4.4838 5.4203 1.3874 1.3251 1.3336 1.3360 1.3489 1.3946 1.4030 1.3702 1.4870 3.1796 1.4021 11.4512 9.1407 12.7649 14.1265 5.1289 5.1728 5.3486 5.4261 5.4280 5.4645 5.7922 5.7217 5.8853 5.9113 6.1100 6.1175 6.1627 6.1792 6.1881 6.2106 6.3279 6.2482 6.3307 6.4313 6.5029 8.2865 0.0546 0.3914 0.7727 1.1265 0.5368 0.3397 0.8567 1.5663 0.2793 0.1195 0.7280 2.6093 0.6292 1.9240 0.3058 2.7664 0.5568 2.4730 2.1767 13.7105 1.3392 3.3653 4.1326 3.9791 2.2738 11.9176 4.6158 7.9053 1.3173 5.7176 3.9506 81.5882 3.4835 8.4813 7.3081 27.1714 20.6730 69.5269 10.3724 4.7358 25.4191 1.1384 4.7266 0.9789 0.1998 12.9116 48.4935 3.7597 13.1536 10.4268 21.8634 9.7428 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