Gaussian 09 GINC-KIMIK2123 CBGUSER 000083854 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.0606999999998 0 1 AuxInfo=1/0/N:18,13,19,16,17,11,12,14,15,8,9,10,7,20,1,2,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.4,19.1,20.1/rA:39ClClO1OO1N4C3CCC3C3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;;s7;s7;s10;s1s8;s2s9;s10s11;s10s12;s13;s18;s4s5s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31784.inp" -scrdir="/scratch/" chk=000083854.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083854 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 35 35 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 14 15 6 20 39 20 7 8 9 11 12 14 21 22 15 23 24 13 16 17 16 25 17 26 18 27 28 29 30 31 32 33 34 19 35 36 20 37 38 1.7806 1.7806 1.3978 1.3583 0.981 1.2233 1.4541 1.5248 1.5247 1.3949 1.3948 1.5148 1.0973 1.0954 1.5147 1.0973 1.0951 1.5065 1.3873 1.3874 1.3949 1.0859 1.395 1.0859 1.5353 1.0983 1.0972 1.0931 1.0939 1.0938 1.0931 1.0863 1.0863 1.5318 1.0976 1.0972 1.5129 1.0963 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 20 3 3 3 7 7 8 6 6 11 6 6 6 14 14 21 6 6 6 15 15 23 13 13 16 7 7 16 7 7 17 10 10 10 18 18 27 1 1 1 8 8 29 2 2 2 9 9 31 10 10 11 10 10 12 13 13 13 19 19 35 18 18 18 20 20 37 4 4 5 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 39 7 8 9 8 9 9 11 12 12 14 21 22 21 22 22 15 23 24 23 24 24 16 17 17 16 25 25 17 26 26 18 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 11 33 33 12 34 34 19 35 36 35 36 36 20 37 38 37 38 38 5 19 19 111.8731 112.29 105.4207 105.4346 112.618 112.6049 107.9446 120.0126 119.9904 119.997 111.2106 106.3173 107.6165 110.56 112.2291 108.6741 111.2166 106.3165 107.7768 110.363 112.4041 108.5255 119.4284 119.4691 121.1025 120.0065 122.4168 117.5767 120.0044 121.6477 118.3477 114.503 108.9467 108.5431 109.1702 110.2613 104.978 111.1227 106.3994 107.0129 112.2278 111.9434 107.8233 111.1291 107.0238 106.4005 111.8877 112.2998 107.7877 119.4442 121.0669 119.4889 119.4454 121.0954 119.4591 113.9438 109.166 109.3234 109.2828 108.4877 106.3611 113.6929 108.7653 109.8125 108.5644 107.6789 108.1854 122.8938 111.7379 125.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 3 3 8 8 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 6 6 12 12 6 6 11 11 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 16 16 16 17 17 17 13 13 17 17 13 13 16 16 7 7 25 25 7 7 26 26 10 10 10 27 27 27 28 28 28 13 13 13 35 35 35 36 36 36 18 18 37 37 38 38 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 5 19 11 12 11 12 11 12 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 16 25 16 25 17 26 17 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 18 27 28 18 27 28 11 33 11 33 12 34 12 34 10 33 10 33 10 34 10 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 4 5 4 5 4 5 0.7998 178.7653 1.168 -178.8055 -117.6552 62.3712 120.0001 -59.9734 -63.4005 57.0059 173.3011 59.3624 179.7687 -63.9361 -175.7047 -55.2983 60.9969 62.1198 -58.0505 -174.2511 -60.6446 179.1851 62.9845 174.4146 54.2443 -61.9563 -179.9688 0.0571 0.0047 -179.9693 179.974 -0.173 0.0004 179.8534 179.095 -61.9031 59.5043 61.2269 -179.7711 -58.3638 -60.2874 58.7145 -179.8781 179.0981 -61.3304 60.0423 -63.1563 56.4152 177.7879 58.1483 177.7198 -60.9075 -89.9589 147.4925 33.7038 89.9987 -32.5499 -146.3386 179.9601 0.0921 0.0032 -179.8648 -179.9549 -0.0568 0.0019 179.9001 -0.0065 179.8636 179.9688 -0.1612 -0.0037 -179.9036 -179.8615 0.2386 -178.612 58.9173 -57.0527 -56.1846 -178.6553 65.3747 58.6501 -63.8206 -179.7906 -61.6382 59.4451 177.6583 60.7685 -178.1482 -59.935 176.3407 -62.576 55.6373 155.3043 -26.7898 34.1086 -147.9855 -82.8012 95.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11356 LenP2D= 35299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00116 0.00198 0.00264 0.00330 0.00400 0.00463 0.00524 0.01015 0.01705 0.01717 0.02146 0.02156 0.02168 0.02196 0.02200 0.02214 0.02227 0.02473 0.03599 0.03825 0.04143 0.04182 0.04236 0.04427 0.04630 0.04814 0.05025 0.05079 0.05160 0.05410 0.05559 0.05722 0.06127 0.06139 0.07457 0.07635 0.07755 0.08249 0.08388 0.09033 0.09582 0.11699 0.11930 0.12355 0.12782 0.13221 0.13866 0.15123 0.15358 0.15958 0.15998 0.16003 0.16009 0.16059 0.16105 0.18158 0.18963 0.19622 0.21748 0.21902 0.22044 0.22147 0.22341 0.22602 0.22860 0.23377 0.24040 0.24527 0.24633 0.24876 0.25489 0.26823 0.27241 0.28518 0.29621 0.29798 0.30200 0.30798 0.31036 0.31667 0.31857 0.33600 0.33900 0.33968 0.33992 0.34007 0.34088 0.34128 0.34202 0.34221 0.34369 0.34400 0.34460 0.34504 0.34718 0.35090 0.35243 0.35251 0.35310 0.35812 0.41094 0.42380 0.43202 0.46452 0.46732 0.47511 0.49241 0.51057 0.52092 0.91049 RFO step: Lambda=-9.04249617D-09. 1 2 3 0.00140970 0.00000126 0.00000000 0.00000064 0.00000001 0.00000001 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 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 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 3.57309 3.57202 2.71235 2.65078 1.88216 2.36421 2.90039 2.91536 2.91585 2.65515 2.66449 2.88959 2.08150 2.08621 2.88922 2.08145 2.08635 2.87312 2.68330 2.68087 2.66641 2.06854 2.67058 2.07136 2.93880 2.09254 2.08948 2.07617 2.06993 2.07021 2.07609 2.07237 2.07203 2.91172 2.08931 2.09114 2.86999 2.09169 2.09340 1.90790 1.95233 1.88658 1.88690 1.91575 1.91445 1.90703 2.04291 2.12133 2.11894 1.90771 1.85185 1.91788 1.91848 1.94637 1.91918 1.90831 1.85024 1.91803 1.91821 1.94712 1.91944 2.09993 2.11784 2.06502 2.07706 2.04220 2.16391 2.07458 2.12501 2.08359 1.95269 1.92396 1.91489 1.90339 1.88999 1.87706 1.86939 1.85000 1.87058 1.97602 1.94484 1.94558 1.87075 1.87132 1.84958 1.94333 1.97574 1.94589 2.11576 2.08066 2.08674 2.11500 2.08604 2.08214 1.97257 1.90171 1.90788 1.90755 1.90297 1.86829 1.97378 1.95018 1.93361 1.88768 1.86808 1.84399 2.12612 1.93573 2.22125 -0.00836 3.12082 0.00596 -3.13773 -2.08812 1.05137 2.09958 -1.04411 -0.89119 1.17671 -3.03242 1.24250 -2.97279 -0.89873 -2.94068 -0.87279 1.20127 0.90471 -1.16229 3.04736 -1.22839 2.98779 0.91427 2.95400 0.88700 -1.18653 -3.14001 0.00444 0.00368 -3.13506 3.13939 -0.00480 -0.00439 3.13460 -3.08107 -1.04821 1.16146 1.17624 -3.07409 -0.86441 -0.95694 1.07592 -2.99759 3.09481 -1.14686 1.06176 -1.16424 0.87728 3.08590 0.96959 3.01111 -1.06346 -1.34291 2.81908 0.75511 1.76790 -0.35330 -2.41727 3.10820 -0.04130 -0.00353 3.13016 -3.10862 0.03644 0.00278 -3.13534 0.00038 -3.13329 3.13889 0.00523 0.00109 3.13922 -3.13798 0.00016 3.08619 0.96200 -1.07424 -1.06399 3.09500 1.05876 0.97369 -1.15050 3.09644 -1.22269 0.91219 2.96328 0.89821 3.03308 -1.19901 2.93499 -1.21332 0.83777 3.03135 -0.12349 0.86195 -2.29290 -1.11757 2.01077 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00008 0.00002 0.00000 0.00000 -0.00003 -0.00007 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 -0.00009 0.00003 0.00004 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00000 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0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00004 0.00006 0.00001 0.00001 0.00004 0.00004 0.00002 0.00001 0.00014 0.00015 0.00013 0.00018 0.00019 0.00017 0.00021 0.00022 0.00020 0.00035 0.00035 0.00038 0.00030 0.00030 0.00033 0.00026 0.00026 0.00028 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00005 0.00002 -0.00005 0.00042 0.00042 0.00044 0.00041 0.00041 0.00043 0.00045 0.00045 0.00047 0.00018 0.00018 0.00017 0.00018 0.00018 0.00017 0.00015 0.00015 0.00014 -0.00006 -0.00008 -0.00009 -0.00009 -0.00011 -0.00012 -0.00004 -0.00004 -0.00001 -0.00001 0.00006 0.00005 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00004 -0.00007 -0.00011 -0.00009 -0.00005 -0.00009 -0.00007 -0.00005 -0.00008 -0.00007 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00021 0.00023 0.00026 0.00028 0.00026 0.00028 0.00014 -0.00004 0.00017 0.00002 0.00000 -0.00001 -0.00007 -0.00015 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00016 0.00001 0.00007 0.00000 0.00005 0.00005 -0.00005 -0.00001 -0.00003 0.00005 0.00003 0.00002 -0.00004 -0.00003 0.00006 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00008 0.00007 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00005 -0.00004 -0.00001 -0.00005 0.00001 -0.00010 -0.00002 0.00015 0.00000 -0.00001 0.00004 -0.00002 -0.00009 0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00003 -0.00005 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00009 0.00003 0.00007 0.00016 0.00020 0.00006 0.00010 0.00043 0.00047 0.00049 0.00041 0.00045 0.00046 0.00049 0.00053 0.00054 0.00063 0.00063 0.00065 0.00059 0.00060 0.00062 0.00047 0.00048 0.00050 0.00004 0.00006 0.00000 0.00002 -0.00007 -0.00009 -0.00003 -0.00004 0.00102 0.00098 0.00108 0.00096 0.00092 0.00102 0.00101 0.00097 0.00107 0.00075 0.00074 0.00076 0.00077 0.00077 0.00079 0.00074 0.00073 0.00075 0.00192 0.00183 0.00183 0.00195 0.00186 0.00186 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00004 0.00002 0.00002 0.00002 0.00004 0.00003 0.00005 -0.00053 -0.00047 -0.00050 -0.00044 -0.00038 -0.00041 -0.00045 -0.00039 -0.00042 -0.00008 -0.00005 -0.00003 -0.00014 -0.00012 -0.00010 -0.00009 -0.00006 -0.00004 -0.00068 -0.00073 -0.00070 -0.00075 -0.00073 -0.00077 3.57323 3.57198 2.71252 2.65080 1.88216 2.36420 2.90033 2.91522 2.91581 2.65517 2.66448 2.88962 2.08149 2.08622 2.88921 2.08145 2.08635 2.87312 2.68330 2.68085 2.66639 2.06854 2.67060 2.07137 2.93882 2.09253 2.08950 2.07616 2.06991 2.07022 2.07609 2.07237 2.07203 2.91172 2.08931 2.09113 2.86998 2.09168 2.09340 1.90788 1.95236 1.88642 1.88691 1.91582 1.91446 1.90708 2.04297 2.12129 2.11893 1.90768 1.85190 1.91791 1.91850 1.94632 1.91915 1.90837 1.85025 1.91800 1.91818 1.94712 1.91944 2.09985 2.11790 2.06503 2.07707 2.04217 2.16394 2.07458 2.12501 2.08359 1.95267 1.92401 1.91486 1.90344 1.88995 1.87705 1.86934 1.85001 1.87049 1.97599 1.94499 1.94558 1.87073 1.87136 1.84956 1.94324 1.97577 1.94594 2.11575 2.08065 2.08676 2.11499 2.08604 2.08216 1.97252 1.90169 1.90789 1.90754 1.90302 1.86833 1.97374 1.95020 1.93360 1.88771 1.86808 1.84400 2.12612 1.93575 2.22124 -0.00840 3.12073 0.00599 -3.13766 -2.08796 1.05158 2.09963 -1.04401 -0.89076 1.17718 -3.03193 1.24291 -2.97233 -0.89827 -2.94020 -0.87226 1.20181 0.90534 -1.16166 3.04802 -1.22780 2.98839 0.91488 2.95448 0.88748 -1.18603 -3.13997 0.00450 0.00367 -3.13504 3.13932 -0.00489 -0.00442 3.13456 -3.08005 -1.04723 1.16254 1.17720 -3.07317 -0.86339 -0.95593 1.07689 -2.99652 3.09556 -1.14611 1.06253 -1.16347 0.87805 3.08669 0.97033 3.01184 -1.06270 -1.34099 2.82091 0.75693 1.76985 -0.35143 -2.41541 3.10817 -0.04132 -0.00359 3.13011 -3.10863 0.03641 0.00281 -3.13533 0.00042 -3.13325 3.13892 0.00525 0.00110 3.13925 -3.13794 0.00021 3.08566 0.96154 -1.07474 -1.06444 3.09462 1.05834 0.97324 -1.15089 3.09602 -1.22277 0.91214 2.96325 0.89807 3.03297 -1.19911 2.93490 -1.21338 0.83773 3.03067 -0.12422 0.86125 -2.29365 -1.11830 2.00999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.005712 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.718416e-08 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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 14 15 6 20 39 20 7 8 9 11 12 14 21 22 15 23 24 13 16 17 16 25 17 26 18 27 28 29 30 31 32 33 34 19 35 36 20 37 38 1.8908 1.8902 1.4353 1.4027 0.996 1.2511 1.5348 1.5427 1.543 1.405 1.41 1.5291 1.1015 1.104 1.5289 1.1015 1.104 1.5204 1.4199 1.4187 1.411 1.0946 1.4132 1.0961 1.5551 1.1073 1.1057 1.0987 1.0954 1.0955 1.0986 1.0967 1.0965 1.5408 1.1056 1.1066 1.5187 1.1069 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 3 3 3 7 7 8 6 6 11 6 6 6 14 14 21 6 6 6 15 15 23 13 13 16 7 7 16 7 7 17 10 10 10 18 18 27 1 1 1 8 8 29 2 2 2 9 9 31 10 10 11 10 10 12 13 13 13 19 19 35 18 18 18 20 20 37 4 4 5 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 39 7 8 9 8 9 9 11 12 12 14 21 22 21 22 22 15 23 24 23 24 24 16 17 17 16 25 25 17 26 26 18 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 11 33 33 12 34 34 19 35 36 35 36 36 20 37 38 37 38 38 5 19 19 109.3144 111.8605 108.0932 108.1115 109.7647 109.6901 109.2645 117.0503 121.5434 121.4062 109.3038 106.1031 109.8864 109.9207 111.5185 109.9611 109.3382 106.0111 109.8948 109.9054 111.5615 109.9761 120.3172 121.3431 118.317 119.007 117.0097 123.9831 118.8646 121.7543 119.3809 111.8811 110.2346 109.7149 109.0562 108.2884 107.5477 107.1084 105.9974 107.1764 113.2174 111.4312 111.4735 107.1859 107.2185 105.9733 111.3446 113.2014 111.4911 121.2239 119.2129 119.5616 121.1807 119.5213 119.2978 113.0201 108.9598 109.3134 109.2945 109.0324 107.0454 113.0895 111.737 110.7876 108.1558 107.0331 105.653 121.8179 110.9094 127.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 3 3 8 8 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 6 6 12 12 6 6 11 11 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 16 16 16 17 17 17 13 13 17 17 13 13 16 16 7 7 25 25 7 7 26 26 10 10 10 27 27 27 28 28 28 13 13 13 35 35 35 36 36 36 18 18 37 37 38 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 20 20 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 5 19 11 12 11 12 11 12 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 16 25 16 25 17 26 17 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 18 27 28 18 27 28 11 33 11 33 12 34 12 34 10 33 10 33 10 34 10 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 4 5 4 5 4 -0.4788 178.81 0.3416 -179.7785 -119.6407 60.2392 120.297 -59.8232 -51.0614 67.4204 -173.745 71.1901 -170.328 -51.4935 -168.4888 -50.007 68.8276 51.8359 -66.5946 174.6011 -70.3815 171.188 52.3837 169.2518 50.8213 -67.983 -179.9094 0.2546 0.2106 -179.6255 179.8736 -0.2751 -0.2518 179.5996 -176.5326 -60.0582 66.5467 67.3934 -176.1322 -49.5273 -54.8288 61.6456 -171.7494 177.3196 -65.71 60.8346 -66.7061 50.2643 176.8088 55.5535 172.5239 -60.9315 -76.9432 161.5215 43.2644 101.293 -20.2423 -138.4995 178.0865 -2.3661 -0.2024 179.3451 -178.1109 2.0879 0.1595 -179.6417 0.0215 -179.5244 179.8454 0.2994 0.0622 179.8638 -179.7927 0.0089 176.8257 55.1187 -61.5496 -60.9624 177.3306 60.6623 55.7883 -65.9187 177.413 -70.0549 52.2646 169.7834 51.4635 173.783 -68.6982 168.1623 -69.5183 48.0005 173.6838 -7.0755 49.3861 -131.3733 -64.0321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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8.016760 8.637549 6.808890 3.995894 2.609266 6.342177 4.841721 6.992361 7.219350 2.160641 4.119734 4.564673 1.105705 6.796370 7.237801 2.746026 3.371119 2.172611 2.777118 2.815009 8.062342 6.861126 8.237567 7.118581 4.885997 5.494872 1.785232 0.000000 2.434581 6.946998 3.125522 9.782605 7.947605 2.789938 2.765475 2.206756 4.264062 4.435811 3.101810 3.402585 5.741660 1.098660 5.247454 3.943233 4.184090 6.945150 8.262599 8.520046 3.105205 2.587031 4.630438 4.574919 3.257179 3.792454 6.101129 5.812483 0.000000 2.449121 6.741872 2.500562 11.198225 9.208801 2.815704 3.589796 2.182191 4.144422 5.842718 3.900175 4.578741 7.234757 1.095362 5.081282 5.074546 5.611151 8.267245 9.654909 9.882487 2.460208 3.100959 4.126432 4.781753 3.579841 4.849977 7.716429 7.312925 1.813272 0.000000 6.745051 2.449298 2.498569 10.805664 8.981457 2.808115 3.566461 4.144936 2.181051 5.805523 3.880249 4.549925 7.164936 5.073543 1.095508 5.046282 5.575184 7.295562 8.796630 9.418910 4.138242 4.783966 2.462706 3.101247 3.577733 4.828424 7.857502 7.700248 5.412195 4.935553 0.000000 6.949168 2.433695 3.149468 9.328947 7.701431 2.796543 2.758445 4.266423 2.206356 4.412060 3.116343 3.372640 5.674971 5.255388 1.098618 3.944034 4.148755 5.689761 7.191083 7.970819 4.634763 4.569929 3.104968 2.582892 3.300152 3.761313 6.312190 6.357035 5.295018 5.436096 1.813548 0.000000 7.047128 7.069642 4.720974 5.801301 3.707233 4.680223 3.420340 5.639231 5.646632 2.176894 2.172650 3.920799 2.746117 5.433970 5.440528 1.096652 3.431257 3.256509 4.434629 4.430140 6.587450 5.893270 6.589166 5.911188 2.564306 5.016780 3.782497 2.582926 4.618976 5.643784 5.626061 4.639468 0.000000 6.584833 6.576532 5.880269 6.914983 6.034481 4.738722 3.423419 5.129244 5.123722 2.178942 3.921094 2.171626 2.771568 5.615354 5.589349 3.433396 1.096472 3.663868 4.831336 5.833211 6.100517 4.527129 6.102244 4.528433 5.013909 2.487540 2.444432 3.677624 4.982204 6.484203 6.449003 4.942098 4.340426 0.000000 9.196648 7.448889 6.708192 4.072797 2.721538 6.364181 4.968199 7.467030 6.824914 2.748062 4.174091 4.867664 2.181316 7.644577 6.332938 2.969703 3.876780 1.105615 2.173083 2.735487 8.401647 7.459959 7.900968 6.782824 4.806247 5.805735 3.091112 2.532455 6.875169 8.021400 6.771286 5.276492 2.717173 4.296373 0.000000 9.284382 7.170114 7.157861 4.570991 3.981286 6.475639 5.058297 7.466427 6.691451 2.804674 4.738362 4.491413 2.186626 7.888189 6.348229 3.678211 3.354104 1.106585 2.170412 3.484721 8.392083 7.218609 7.792422 6.366313 5.606290 5.192177 2.515067 3.086677 7.178728 8.456219 7.035249 5.311235 3.911322 3.354529 1.778814 0.000000 10.596525 9.736641 9.179201 2.572681 3.217545 8.524536 7.005636 9.292413 8.989526 4.244192 6.534174 6.356496 2.802208 9.420786 8.803782 5.207168 4.981556 2.205115 1.106874 2.139944 10.319083 8.967620 10.080043 8.642750 7.384409 7.048698 2.602590 3.046868 8.523705 10.036030 9.444224 7.789203 5.127089 4.716400 3.105385 2.596586 0.000000 11.340898 9.343082 9.204091 2.667789 3.126612 8.705543 7.261281 9.715175 9.019399 4.734550 6.652669 6.821073 3.535717 9.946603 8.536605 5.391492 5.594083 2.193820 1.107777 2.125879 10.674178 9.525033 10.118465 8.775402 7.365564 7.580208 3.786470 3.829751 9.125658 10.436591 9.093618 7.455684 5.162308 5.536049 2.581290 2.446080 1.764655 0.000000 12.326956 12.104244 10.768809 0.995995 2.394941 10.514303 9.045279 11.332400 11.254837 6.373292 8.111643 8.823966 4.998520 11.085676 10.915053 6.723496 7.559769 4.513570 3.276368 1.970750 12.374970 11.254368 12.310361 11.182876 8.629787 9.728633 5.261274 4.415146 10.085284 11.462154 11.275240 9.890573 6.069916 7.628590 4.656889 5.395881 3.509149 3.562491 0.000000 0.3172192 0.1091193 0.0876960 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= 233 233 233 234 235 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11300 LenP2D= 34941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.57D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 233 234 234 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1743.65131706576 -1742.65831565214 0.993001413614 -1743.67452641990 -1.016210767752 -1744.09731598885 -0.422789568955 -1744.08514250007 0.012173488785 -1744.11172261882 -0.026580118750 -1744.11756760779 -0.005844988976 -1744.11769205951 -0.000124451714 -1744.11777265238 -0.000080592871 -1744.11779114445 -0.000018492070 -1744.11780475276 -0.000013608317 -1744.11811472062 -0.000309967854 -1744.11811505457 -0.000000333953 -1744.11811504568 0.000000008895 -1744.11811519488 -0.000000149202 -1744.11811520566 -0.000000010777 -1744.11811520625 -0.000000000596 -1744.11811520635 -0.000000000101 -1744.11811520637 -0.000000000017 -1744.11811520640 -0.000000000035 -1744.11811521 20 1.738852247839e+03 -7.641239961741e+03 2.392413124983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 4160749568 MDV= 3636123532 LenX= 3636123532 LenY= 3636058575 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79566141e+00 -7.22653318e-02 1.52440527e+00 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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022743821 -0.027321149 0.018465148 0.016062001 0.032251254 0.017955456 0.002397682 -0.000760165 -0.039362631 -0.020353090 -0.007396452 0.021792494 0.013229130 -0.006105027 -0.043234451 0.034442250 0.003164868 -0.007791864 -0.019989206 -0.001594965 0.005881862 0.001905921 -0.000961232 0.012696133 0.002357570 0.001763054 0.012166737 -0.035207067 -0.001705692 0.004194081 0.002718434 -0.000334974 -0.018787856 0.003684013 0.000981705 0.012190913 -0.004531343 -0.009476321 0.002585136 -0.022547188 0.015011103 -0.019271789 -0.018346105 -0.020220185 -0.019785337 0.007429340 0.001336851 -0.006516429 0.010631323 0.002352180 0.009779326 0.001317716 0.004647126 -0.006901450 0.004925719 -0.007811829 0.005146959 0.010702987 0.017917247 0.023889690 0.001235317 0.001835152 -0.002917493 -0.000354391 -0.005399514 0.008754271 0.001750031 -0.001805428 -0.002645868 -0.001908041 0.005689520 0.008370766 0.011705172 0.001228663 -0.000221095 0.005695789 0.000783275 0.004773151 -0.001979056 -0.001625671 0.007561519 -0.004381552 -0.000370005 -0.005988077 -0.005470750 0.001429364 0.001848081 0.001918447 0.006251845 -0.002778701 0.003054500 -0.005665323 -0.002192213 -0.005132861 -0.002534039 0.001763059 -0.004686826 -0.000993849 -0.003552137 -0.003636001 -0.000616592 0.005123578 0.001274607 0.002249409 -0.005421062 0.002155305 0.003727258 0.004919327 -0.005324887 -0.000507425 0.005561884 -0.004272496 0.006002328 0.001676474 -0.005216219 -0.005416364 -0.009727589 0.043234451 0.011914922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1744.14335737537 -1744.14348430147 -0.000126926099 -1744.14348456042 -0.000000258957 -1744.14361953748 -0.000134977053 -1744.14361768152 0.000001855956 -1744.14362002890 -0.000002347377 -1744.14361998604 0.000000042854 -1744.14362004825 -0.000000062209 -1744.14362005121 -0.000000002958 -1744.14362005146 -0.000000000255 -1744.14362005148 -0.000000000014 -1744.14362005147 0.000000000005 -1744.14362005 12 1.737500551420e+03 -7.583712188985e+03 2.364595004369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916597. IVT= 215732 IEndB= 215732 NGot= 4160749568 MDV= 3636123532 LenX= 3636123532 LenY= 3636058575 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692082 -100.691104 -18.822237 -18.780825 -18.704421 -14.145852 -10.051324 -9.961092 -9.960799 -9.960398 -9.959406 -9.958706 -9.934458 -9.932728 -9.931950 -9.926372 -9.920209 -9.918537 -9.916120 -9.912261 -9.170695 -9.169715 -6.996470 -6.995489 -6.982909 -6.982554 -6.981933 -6.981575 -1.028965 -0.964934 -0.948984 -0.803704 -0.782005 -0.780515 -0.758200 -0.745616 -0.712645 -0.699681 -0.695308 -0.664689 -0.635312 -0.600856 -0.575787 -0.566635 -0.565566 -0.536614 -0.526435 -0.494254 -0.474405 -0.466876 -0.451537 -0.445995 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22404 0.97402 1.01219 1.08159 0.92920 1.79791 1.79104 1.79843 0.22815 0.22871 0.22812 0.85693 0.76880 0.86327 0.87946 0.76696 0.89320 0.74383 1.22404 0.97402 1.01219 1.08158 0.92925 1.80085 1.78757 1.79897 0.22791 0.22898 0.22808 0.89432 0.72461 0.87014 0.93795 0.69733 0.90390 1.13278 0.85901 0.97102 0.98439 1.26854 1.29114 0.71238 0.50519 0.52163 0.18792 1.13238 0.85936 0.95492 0.89071 1.04149 1.21559 1.18543 0.26902 0.45330 0.41113 1.13254 0.85916 0.97708 0.85434 1.24420 1.06291 1.06760 0.42068 0.36206 0.25854 1.15962 0.83058 0.83923 0.84294 0.98282 0.98116 0.95738 0.19579 0.19670 0.13132 1.17443 0.81387 0.75768 0.39099 0.78022 0.83187 0.94152 -0.17047 0.23192 -0.14885 1.17441 0.81402 0.74298 0.60777 0.90235 0.79501 0.91067 0.16872 0.01578 0.14710 1.17442 0.81402 0.74299 0.60782 0.93679 0.75775 0.91347 0.17302 0.01277 0.14568 1.17444 0.81394 0.75824 0.41090 0.90822 0.74528 0.91548 -0.15328 0.19622 -0.27780 1.17438 0.81396 0.75205 0.57455 0.91726 0.73753 0.96208 0.03574 0.21806 0.20541 1.17435 0.81403 0.74919 0.52530 0.92942 0.77869 0.91924 0.11937 0.24516 0.08723 1.17424 0.81416 0.72010 0.70613 0.86348 0.88313 0.93433 0.08746 0.14389 0.24971 1.17444 0.81407 0.73302 0.79069 0.91521 0.75857 0.91472 0.22380 0.08509 0.18985 1.17444 0.81408 0.73280 0.79114 0.94706 0.71988 0.92226 0.22806 0.07592 0.19416 1.17438 0.81400 0.74987 0.57631 0.92518 0.75726 0.93016 0.11813 0.24842 0.09849 1.17439 0.81400 0.74933 0.57936 0.90966 0.76638 0.93571 0.09332 0.24971 0.17560 1.17430 0.81425 0.72484 0.62926 0.84047 0.87574 0.93781 0.05991 0.12177 0.20218 1.17424 0.81419 0.72673 0.64741 0.88883 0.91138 0.88848 0.08631 0.19330 0.16168 1.17473 0.81399 0.81309 0.23775 0.78839 0.76022 0.86017 0.06537 0.16949 0.12120 0.51100 0.23162 0.51207 0.25602 0.51085 0.23059 0.51210 0.25716 0.49997 0.18412 0.51494 0.25296 0.51410 0.28157 0.51035 0.24015 0.50954 0.20967 0.50387 0.18319 0.50368 0.18297 0.50971 0.21084 0.51341 0.22988 0.51548 0.24577 0.51152 0.25126 0.51343 0.26442 0.50568 0.24492 0.50510 0.23042 0.47250 0.14947 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 Cl Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065863 -0.065511 -0.433994 -0.413323 -0.239111 -0.117532 0.396818 -0.278805 -0.278716 0.508365 -0.391018 -0.341970 -0.576634 -0.599446 -0.599797 -0.392189 -0.447462 -0.380532 -0.492548 0.195593 0.257377 0.231909 0.258555 0.230739 0.315908 0.232108 0.204331 0.249498 0.280798 0.312936 0.313349 0.279449 0.256708 0.238745 0.237222 0.222147 0.249393 0.264478 0.378026 0.00000 -1.78188352e+00 1.20657837e-01 1.39383710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5291 0.3067 3.5428 5.7583 -128.8453 -152.1496 -133.7560 1.8165 5.9273 0.7323 9.4050 -13.8993 4.4943 1.8165 5.9273 0.7323 -331.8477 -19.3419 -2.0448 -150.4390 -3.7097 -4.3040 -66.8311 -2.5215 -24.6430 0.7910 -10014.2686 -3646.9635 -716.0871 411.6221 396.4257 46.8948 -0.5222 -46.5505 -10.5358 -2594.6072 -1969.0572 -663.4838 57.1193 -59.3627 14.5136 0 -1744.1436201 3.373E-9 9.33E-6 6.9923627,-10.3337794,3.3414167,1.3504946,4.4068375,0.5444626 C01 [X(C14H19Cl2N1O3)] -1.7818835 0.1206578 1.3938371 @ 0.000009432 -0.000012172 0.000017525 0.000000772 0.000002734 -0.000006433 0.000013491 -0.000008965 -0.000032761 -0.000006848 -0.000002775 0.000000032 -0.000007619 0.000002355 0.000010382 -0.000013445 -0.000006874 0.000064820 0.000016227 0.000003441 -0.000008082 -0.000009856 0.000018230 -0.000013554 -0.000004813 -0.000006807 -0.000017232 0.000004535 0.000001099 -0.000000921 -0.000006087 -0.000000635 0.000002300 0.000002496 0.000006197 -0.000002256 0.000004206 -0.000008042 0.000005176 -0.000012241 0.000020369 -0.000009380 -0.000004207 -0.000006300 -0.000006405 -0.000002297 -0.000002966 0.000001841 -0.000004321 0.000004314 0.000002389 -0.000002041 0.000009858 -0.000004639 -0.000003118 0.000000444 -0.000004217 0.000016116 -0.000008434 -0.000011147 -0.000001754 0.000001562 0.000003171 0.000002636 0.000001081 0.000006191 0.000001923 0.000005670 0.000000666 -0.000001404 0.000001265 -0.000001885 0.000000053 -0.000004913 0.000002102 -0.000000057 0.000003910 0.000000571 -0.000001488 0.000003470 -0.000000228 -0.000000691 0.000000279 0.000002939 0.000002042 -0.000001278 0.000005772 0.000003643 -0.000009803 0.000009111 0.000000776 -0.000006382 -0.000004412 0.000000010 0.000002967 -0.000001636 -0.000000180 -0.000004480 0.000003110 -0.000000040 0.000004209 -0.000000588 0.000003192 -0.000004594 -0.000004725 -0.000000582 0.000001333 -0.000003733 0.000000006 0.000003024 -0.000001192 0.000000437 0.000000239 -0.000004555 0.000001096 -0.000002631 0.000001883 301.0606999999998 AuxInfo=1/0/N:18,13,19,16,17,11,12,14,15,8,9,10,7,20,1,2,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.4,19.1,20.1/rA:39ClClO1OO1N4C3CCC3C3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;;s7;s7;s10;s1s8;s2s9;s10s11;s10s12;s13;s18;s4s5s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000083854 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0606999999998 0 1 AuxInfo=1/0/N:18,13,19,16,17,11,12,14,15,8,9,10,7,20,1,2,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.4,19.1,20.1/rA:39ClClO1OO1N4C3CCC3C3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;;s7;s7;s10;s1s8;s2s9;s10s11;s10s12;s13;s18;s4s5s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1780.inp" -scrdir="/scratch/" chk=000083854-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 000083854 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 35 35 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000070 0.000015 0.014439 0.003689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.290737e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.4730419342 254 580 254 84 84 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 39 39 39 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 0 301.0606999999998 AuxInfo=1/0/N:18,13,19,16,17,11,12,14,15,8,9,10,7,20,1,2,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.4,19.1,20.1/rA:39ClClO1OO1N4C3CCC3C3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;;s7;s7;s10;s1s8;s2s9;s10s11;s10s12;s13;s18;s4s5s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.998498 0.000000 4.563052 4.563487 0.000000 12.006760 11.470105 10.412439 0.000000 10.284233 10.009635 8.415408 2.320206 0.000000 4.168239 4.169535 1.435316 10.054334 8.253073 0.000000 4.715656 4.717024 2.460964 8.560052 6.835877 1.534823 0.000000 2.759413 5.267366 2.411549 10.888538 9.142787 1.542744 2.517370 0.000000 5.266929 2.760138 2.412041 10.703116 9.044719 1.543002 2.516427 2.516284 0.000000 6.614274 6.611034 5.045484 5.826687 4.364841 4.362499 2.828445 5.111974 5.108690 0.000000 5.411136 5.422895 2.709449 7.729306 5.798993 2.508237 1.405042 3.568812 3.573036 2.466653 0.000000 5.068837 5.063420 3.781341 8.230629 6.814938 2.570604 1.409989 3.102757 3.097843 2.466930 2.454977 0.000000 7.892270 7.843455 6.514947 4.394461 3.267551 5.882075 4.348374 6.596041 6.575711 1.520390 3.855353 3.864810 0.000000 1.890799 6.587466 2.772932 10.758431 8.902743 2.505573 3.068469 1.529104 3.855357 5.245764 3.644955 3.795583 6.638032 0.000000 6.589543 1.890229 2.781641 10.369585 8.690431 2.506160 3.058773 3.856862 1.528911 5.225802 3.646497 3.774839 6.583421 4.980283 0.000000 6.318365 6.326471 4.118547 6.330235 4.447707 3.812303 2.426477 4.745976 4.747734 1.419942 1.411004 2.824177 2.550951 4.716055 4.709503 0.000000 6.032048 6.024347 4.887306 6.927060 5.699414 3.855169 2.430859 4.410941 4.405494 1.418657 2.824642 1.413212 2.562822 4.834624 4.809962 2.437188 0.000000 9.161026 7.768527 7.135069 3.781719 2.914985 6.588563 5.110735 7.545780 7.035239 2.548022 4.536826 4.709603 1.555145 7.754928 6.723247 3.274107 3.505577 0.000000 10.463935 9.217709 8.627757 2.407246 2.484537 8.107278 6.613458 9.013202 8.572495 3.926683 5.987006 6.158227 2.581991 9.137266 8.240081 4.652606 4.866993 1.540817 0.000000 10.795228 10.161186 9.020228 1.402732 1.251085 8.686707 7.207410 9.567348 9.344500 4.533447 6.346393 6.958141 3.188861 9.466808 9.001885 4.956060 5.711204 2.552662 1.518733 0.000000 2.992342 5.172851 2.671159 11.928704 10.154936 2.129783 3.438584 1.101480 2.610991 6.146406 4.462708 4.052343 7.645448 2.167753 3.978729 5.724959 5.415684 8.525384 10.016280 10.592756 0.000000 2.895485 5.472733 3.368042 10.747446 9.178604 2.181170 2.690205 1.103977 2.828278 4.953020 3.936552 2.727615 6.372217 2.189821 4.264547 4.901282 4.005187 7.379714 8.809809 9.475389 1.806175 0.000000 5.179236 2.986307 2.663145 11.778110 10.074121 2.128757 3.438190 2.616021 1.101454 6.144834 4.462235 4.053755 7.630867 3.975071 2.167367 5.723954 5.415688 8.129299 9.667464 10.413648 2.232381 3.052959 0.000000 5.462949 2.904058 3.369198 10.558517 9.085983 2.181558 2.695912 2.821152 1.104048 4.959651 3.948999 2.728553 6.360529 4.262095 2.190243 4.913151 4.007600 6.831202 8.338352 9.246633 3.033028 2.686606 1.806379 0.000000 5.502770 5.527820 2.217289 8.338222 6.255048 2.629494 2.137586 3.735080 3.745861 3.480542 1.094623 3.420486 4.765525 3.644581 3.664954 2.217147 3.917687 5.340943 6.743301 6.950526 4.466976 4.368220 4.468416 4.385180 0.000000 4.953559 4.949514 4.206811 9.088018 7.808985 2.815016 2.194604 3.001139 2.996977 3.451908 3.454736 1.096118 4.733972 3.968028 3.949384 3.920175 2.172236 5.552714 6.956878 7.863129 3.807204 2.314238 3.812687 2.311554 4.325586 0.000000 8.048990 8.322184 7.176560 4.577475 3.949864 6.373713 4.855775 6.911995 7.010967 2.168486 4.622845 4.080238 1.107327 6.996899 7.173526 3.444255 2.676154 2.183835 2.830573 3.608704 7.971239 6.518211 8.050274 6.640293 5.610884 4.761703 0.000000 8.016759 8.637549 6.808889 3.995894 2.609266 6.342178 4.841720 6.992361 7.219349 2.160641 4.119734 4.564673 1.105705 6.796369 7.237802 2.746025 3.371119 2.172611 2.777119 2.815008 8.062342 6.861126 8.237568 7.118582 4.885996 5.494872 1.785232 0.000000 2.434580 6.946998 3.125521 9.782605 7.947606 2.789937 2.765475 2.206755 4.264062 4.435812 3.101810 3.402585 5.741661 1.098659 5.247454 3.943234 4.184090 6.945150 8.262599 8.520046 3.105205 2.587031 4.630439 4.574920 3.257179 3.792454 6.101129 5.812483 0.000000 2.449122 6.741872 2.500562 11.198224 9.208800 2.815703 3.589796 2.182190 4.144423 5.842718 3.900174 4.578741 7.234757 1.095362 5.081282 5.074546 5.611151 8.267245 9.654908 9.882486 2.460208 3.100958 4.126432 4.781753 3.579840 4.849976 7.716428 7.312925 1.813271 0.000000 6.745051 2.449298 2.498570 10.805665 8.981457 2.808115 3.566461 4.144937 2.181051 5.805523 3.880249 4.549925 7.164936 5.073544 1.095508 5.046283 5.575184 7.295562 8.796631 9.418910 4.138242 4.783966 2.462706 3.101247 3.577733 4.828424 7.857502 7.700248 5.412196 4.935553 0.000000 6.949168 2.433695 3.149467 9.328947 7.701431 2.796543 2.758445 4.266424 2.206356 4.412060 3.116343 3.372640 5.674971 5.255389 1.098619 3.944034 4.148755 5.689761 7.191083 7.970818 4.634762 4.569930 3.104968 2.582893 3.300152 3.761313 6.312190 6.357034 5.295018 5.436095 1.813548 0.000000 7.047128 7.069642 4.720974 5.801301 3.707232 4.680223 3.420340 5.639231 5.646632 2.176893 2.172650 3.920798 2.746117 5.433970 5.440528 1.096652 3.431257 3.256509 4.434629 4.430140 6.587450 5.893270 6.589167 5.911188 2.564306 5.016779 3.782496 2.582926 4.618976 5.643784 5.626061 4.639468 0.000000 6.584834 6.576533 5.880268 6.914983 6.034481 4.738723 3.423419 5.129245 5.123722 2.178943 3.921094 2.171627 2.771568 5.615355 5.589350 3.433396 1.096473 3.663868 4.831336 5.833210 6.100518 4.527130 6.102245 4.528433 5.013909 2.487540 2.444432 3.677624 4.982205 6.484203 6.449004 4.942098 4.340426 0.000000 9.196648 7.448889 6.708192 4.072797 2.721538 6.364182 4.968199 7.467031 6.824913 2.748061 4.174091 4.867664 2.181315 7.644577 6.332939 2.969703 3.876780 1.105615 2.173083 2.735487 8.401647 7.459960 7.900968 6.782824 4.806247 5.805734 3.091111 2.532456 6.875169 8.021399 6.771286 5.276492 2.717173 4.296373 0.000000 9.284382 7.170114 7.157861 4.570991 3.981286 6.475640 5.058296 7.466428 6.691450 2.804673 4.738362 4.491413 2.186625 7.888189 6.348229 3.678211 3.354104 1.106585 2.170412 3.484721 8.392082 7.218609 7.792422 6.366312 5.606290 5.192177 2.515066 3.086678 7.178728 8.456218 7.035249 5.311234 3.911322 3.354528 1.778813 0.000000 10.596525 9.736641 9.179201 2.572680 3.217545 8.524537 7.005636 9.292414 8.989526 4.244192 6.534174 6.356496 2.802208 9.420786 8.803782 5.207168 4.981556 2.205115 1.106874 2.139943 10.319083 8.967621 10.080044 8.642750 7.384409 7.048698 2.602590 3.046869 8.523706 10.036030 9.444225 7.789203 5.127088 4.716400 3.105385 2.596587 0.000000 11.340898 9.343082 9.204090 2.667790 3.126611 8.705543 7.261280 9.715175 9.019398 4.734549 6.652669 6.821072 3.535716 9.946603 8.536605 5.391492 5.594083 2.193820 1.107777 2.125879 10.674177 9.525034 10.118464 8.775402 7.365564 7.580208 3.786470 3.829751 9.125658 10.436590 9.093617 7.455683 5.162308 5.536049 2.581290 2.446080 1.764655 0.000000 12.326956 12.104244 10.768808 0.995995 2.394941 10.514303 9.045278 11.332401 11.254836 6.373291 8.111643 8.823966 4.998520 11.085676 10.915054 6.723496 7.559770 4.513570 3.276368 1.970751 12.374970 11.254369 12.310361 11.182876 8.629787 9.728632 5.261274 4.415147 10.085285 11.462154 11.275240 9.890573 6.069916 7.628590 4.656889 5.395881 3.509148 3.562491 0.000000 C14H19Cl2NO3 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 0 301.0606999999998 AuxInfo=1/0/N:18,13,19,16,17,11,12,14,15,8,9,10,7,20,1,2,6,4,5,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.4,19.1,20.1/rA:39ClClO1OO1N4C3CCC3C3C3CCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s6;;s7;s7;s10;s1s8;s2s9;s10s11;s10s12;s13;s18;s4s5s19;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3172191 0.1091193 0.0876960 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= 13861 NPrTT= 68371 LenC2= 11300 LenP2D= 34941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.57D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 234 234 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1743.68632830429 -1742.73752323300 0.948805071282 -1743.73309289324 -0.995569660233 -1744.11042727298 -0.377334379744 -1744.12130878967 -0.010881516686 -1744.14088765651 -0.019578866840 -1744.14302195158 -0.002134295076 -1744.14339953983 -0.000377588243 -1744.14346884976 -0.000069309936 -1744.14348117674 -0.000012326977 -1744.14349323552 -0.000012058777 -1744.14349532045 -0.000002084928 -1744.14362069396 -0.000125373510 -1744.14362266985 -0.000001975893 -1744.14362225275 0.000000417093 -1744.14362282895 -0.000000576198 -1744.14362283726 -0.000000008306 -1744.14362283827 -0.000000001008 -1744.14362283831 -0.000000000040 -1744.14362283843 -0.000000000121 -1744.14362284 20 1.737500484180e+03 -7.583712006610e+03 2.364594857658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 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= 710000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.03D+02 7.20D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.29D+01 2.19D+00. 117 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.02D-01 3.94D-02. 117 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.37D-04 1.11D-03. 81 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.48D-08 9.03D-06. 7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.27D-12 9.21D-08. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 7.46D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.327 -2.148 171.019 -0.302 -4.863 158.830 355.675 -7.344 257.449 -7.831 -14.381 347.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4105.899S 2017-06-15T02:39:29.000+02:00 -100.69209 -100.69111 -18.82224 -18.78082 -18.70443 -14.14585 -10.05132 -9.96109 -9.96080 -9.96040 -9.95941 -9.95871 -9.93446 -9.93273 -9.93195 -9.92637 -9.92021 -9.91854 -9.91612 -9.91226 -9.17070 -9.16972 -6.99647 -6.99549 -6.98291 -6.98256 -6.98194 -6.98158 -1.02896 -0.96494 -0.94898 -0.80370 -0.78201 -0.78052 -0.75820 -0.74562 -0.71265 -0.69968 -0.69531 -0.66469 -0.63531 -0.60086 -0.57579 -0.56664 -0.56557 -0.53661 -0.52644 -0.49425 -0.47441 -0.46688 -0.45154 -0.44600 -0.44239 -0.43127 -0.42669 -0.42345 -0.40945 -0.39916 -0.39340 -0.38768 -0.37456 -0.37121 -0.37049 -0.36798 -0.35370 -0.35168 -0.34564 -0.34476 -0.34051 -0.33758 -0.31919 -0.31846 -0.31387 -0.30629 -0.28791 -0.26161 -0.25891 -0.25657 -0.25521 -0.24743 -0.24622 -0.23626 -0.17226 -0.16960 -0.06451 -0.06260 -0.05498 -0.04540 -0.02148 0.02743 0.03799 0.05419 0.06188 0.07089 0.07268 0.08523 0.08850 0.09151 0.10177 0.10549 0.11059 0.11364 0.12054 0.12569 0.12944 0.13018 0.14417 0.14754 0.15399 0.15523 0.15890 0.16270 0.17295 0.17753 0.18654 0.18882 0.19174 0.20764 0.21283 0.21579 0.21614 0.22575 0.22976 0.24102 0.25140 0.25748 0.26202 0.27563 0.27655 0.28662 0.29543 0.30011 0.30696 0.31064 0.31098 0.31422 0.32616 0.33932 0.34947 0.35669 0.36367 0.37430 0.37896 0.37959 0.38501 0.38975 0.39611 0.39901 0.40025 0.42351 0.42892 0.43614 0.44775 0.45743 0.46571 0.47753 0.48640 0.49973 0.50266 0.51046 0.53448 0.55976 0.57206 0.58012 0.59898 0.61106 0.61662 0.62798 0.63629 0.64358 0.65097 0.66762 0.68267 0.69515 0.70653 0.70873 0.71314 0.71762 0.73801 0.75504 0.77383 0.78169 0.79916 0.80502 0.81507 0.82746 0.82955 0.85777 0.87693 0.88786 0.90403 0.90844 0.91828 0.93037 0.93799 0.96413 0.97576 0.99310 1.00021 1.01869 1.02695 1.03596 1.04370 1.05078 1.07532 1.08888 1.09563 1.10418 1.11959 1.15210 1.15310 1.17697 1.21502 1.21570 1.22507 1.23948 1.26451 1.30740 1.35179 1.40357 1.42302 1.47463 1.56493 1.57477 1.68967 1.69494 5.90096 5.90177 5.90452 5.90555 5.92071 5.92540 8.66253 8.69234 22.31290 22.37121 22.48077 22.51877 22.52055 22.55635 22.56790 22.59858 22.59914 22.62714 22.64940 22.67047 22.71703 22.77290 31.47810 41.44194 41.51932 41.55309 217.53629 217.56988 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 Cl Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065865 -0.065513 -0.434000 -0.413326 -0.239118 -0.117523 0.396845 -0.278818 -0.278738 0.508371 -0.391000 -0.341961 -0.576663 -0.599439 -0.599818 -0.392211 -0.447472 -0.380523 -0.492534 0.195605 0.257383 0.231908 0.258564 0.230749 0.315896 0.232101 0.204339 0.249500 0.280797 0.312935 0.313359 0.279454 0.256715 0.238747 0.237222 0.222146 0.249385 0.264476 0.378025 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 Cl Cl O O O N C C C C C C C C C C C C C C -0.065865 -0.065513 -0.434000 -0.035301 -0.239118 -0.117523 0.396845 0.210474 0.210575 0.508371 -0.075104 -0.109860 -0.122824 -0.005707 -0.007005 -0.135496 -0.208726 0.078845 0.021327 0.195605 0.00000 1.76866328e+00 1.04531385e-01 -1.41188119e+00 2.37327095e+02 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