Gaussian 09 GINC-KIMIK2123 CBGUSER 000039724 EM64L-G09RevD.01 7-May-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 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,19,20,8,9,15,16,10,11,17,18,6,12,7,13,14,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43OONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1;s6;s6;s7s8;s7s9;s4;s2;s3s4s5;s12;s12;s13s15;s13s16;s1;s2;s19;s20;s8;s9;s10;s11;s3;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5000.inp" -scrdir="/scratch/" chk=000039724.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 000039724 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 7 19 13 20 6 14 27 12 14 14 42 43 8 9 10 11 10 23 11 24 25 26 15 16 17 18 17 28 18 29 30 31 21 32 33 22 34 35 36 37 38 39 40 41 1.361 1.4268 1.3611 1.4268 1.4113 1.3884 1.0167 1.3984 1.3112 1.3838 1.0139 1.0143 1.3944 1.3944 1.3948 1.3949 1.3949 1.0869 1.3949 1.0849 1.0867 1.086 1.3949 1.3949 1.3948 1.3948 1.3949 1.087 1.3949 1.0869 1.086 1.0866 1.5138 1.0974 1.0956 1.5138 1.0973 1.0956 1.0937 1.095 1.095 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 6 6 14 12 14 14 42 3 3 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 15 2 2 17 3 3 4 12 12 17 12 12 18 13 13 15 13 13 16 1 1 1 21 21 32 2 2 2 22 22 34 19 19 19 36 36 37 20 20 20 39 39 40 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 14 27 27 14 42 43 43 8 9 9 10 11 11 10 23 23 11 24 24 8 25 25 9 26 26 15 16 16 17 18 18 4 5 5 17 28 28 18 29 29 15 30 30 16 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.0777 117.065 129.7981 113.1247 116.4532 119.5558 122.2062 121.1453 116.6484 119.9465 119.9839 120.0696 120.0069 119.9933 119.9998 119.9593 120.7691 119.2715 119.9711 122.3666 117.6301 120.0074 120.3185 119.6741 119.9928 122.338 117.6583 119.9909 120.0055 120.0037 120.0151 119.9852 119.9997 124.5198 110.0814 125.3897 119.9893 120.5154 119.4941 119.9992 120.5386 119.4622 120.009 122.3311 117.6383 119.9991 120.3332 119.6676 109.0091 111.8433 109.1849 107.4109 109.7751 109.5874 109.0089 111.8508 109.1794 107.4257 109.7716 109.5745 110.9947 110.6103 110.6289 108.7871 108.8265 106.8763 110.9964 110.61 110.6338 108.7891 108.8249 106.8693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 7 20 20 13 13 13 14 14 27 27 6 6 27 27 14 14 12 12 42 42 43 43 3 3 9 9 3 3 8 8 1 1 11 11 1 1 10 10 6 6 23 23 6 6 24 24 4 4 16 16 4 4 15 15 2 2 18 18 2 2 17 17 12 12 28 28 12 12 29 29 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 7 19 19 19 13 13 20 20 20 6 6 6 6 14 14 14 14 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 10 11 21 32 33 17 18 22 34 35 8 9 8 9 4 5 4 5 15 16 3 5 3 4 3 4 10 23 10 23 11 24 11 24 8 25 8 25 9 26 9 26 7 25 7 25 7 26 7 26 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 13 31 13 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 150.0008 -29.9921 -150.5993 -31.9757 89.4831 -30.0043 149.9323 -150.6076 -31.9612 89.4825 151.0737 -28.8891 -19.4103 160.6268 -1.1087 177.8411 169.114 -11.9362 89.9963 -90.0218 179.5559 0.7659 -179.5818 -0.6432 0.2642 179.2028 -179.9749 -0.0267 -0.0121 179.9361 179.9749 -2.1398 0.0121 177.8974 -179.9941 0.0192 -0.0013 -179.988 179.9941 -1.2383 0.0013 178.7688 0.0067 179.9935 -179.9423 0.0445 -0.0067 -178.831 -177.9906 3.185 179.9813 0.3832 -0.0005 -179.5986 -179.9786 -0.0133 0.0033 179.9686 179.9361 -1.797 -0.0005 178.2663 -179.9334 0.0406 0.0033 179.9773 -0.0008 -178.3478 179.6014 1.2544 -0.0046 -179.9788 -179.9703 0.0555 -179.405 -58.5502 59.6778 59.2319 -179.9132 -61.6852 -59.853 61.0019 179.2299 -179.396 -58.5377 59.6846 59.2233 -179.9185 -61.6961 -59.8528 61.0055 179.2278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 11597 LenP2D= 36095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.70D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00330 0.00474 0.00529 0.00581 0.00998 0.01399 0.01542 0.01765 0.01838 0.01982 0.02029 0.02115 0.02137 0.02151 0.02155 0.02156 0.02157 0.02158 0.02159 0.02161 0.02161 0.02164 0.02166 0.02181 0.02199 0.02208 0.02216 0.02309 0.02571 0.03191 0.03638 0.05463 0.05534 0.05546 0.05745 0.05747 0.05763 0.05786 0.05831 0.11057 0.11175 0.13451 0.13595 0.13945 0.15274 0.15844 0.15943 0.15988 0.15995 0.15999 0.16000 0.16000 0.16001 0.16005 0.16013 0.16023 0.16032 0.16094 0.16186 0.16403 0.20758 0.21930 0.21966 0.22113 0.22550 0.22982 0.23124 0.23367 0.23887 0.24126 0.24577 0.24859 0.24993 0.25568 0.26427 0.29535 0.30572 0.30975 0.31169 0.33935 0.34003 0.34097 0.34176 0.34234 0.34237 0.34243 0.34386 0.34393 0.34479 0.35127 0.35165 0.35179 0.35196 0.35209 0.35257 0.35329 0.35527 0.36585 0.38280 0.41501 0.42123 0.42283 0.42714 0.43124 0.44821 0.44960 0.45351 0.45897 0.46033 0.46139 0.46379 0.46492 0.46554 0.46609 0.46813 0.46850 0.48535 0.49608 0.52881 0.53872 0.55521 0.65829 RFO step: Lambda=-5.57374072D-08. 1 2 3 0.00209968 0.00000203 0.00000000 0.00000172 0.00000061 0.00000061 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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.66094 2.78523 2.66256 2.78434 2.68925 2.64421 1.92969 2.68528 2.48628 2.65881 1.92431 1.92335 2.69183 2.67766 2.67786 2.67514 2.65316 2.07556 2.67038 2.06312 2.06772 2.06765 2.68350 2.70317 2.67861 2.67759 2.66878 2.06899 2.65828 2.07157 2.06786 2.06904 2.88488 2.09774 2.09776 2.88513 2.09809 2.09786 2.08875 2.08518 2.08525 2.08879 2.08510 2.08520 2.04935 2.04971 2.26020 2.00668 2.01194 2.13373 2.04901 2.12345 2.05524 2.04494 2.16362 2.07463 2.01633 2.18249 2.08435 2.11043 2.09346 2.07928 2.09774 2.06899 2.11634 2.09511 2.07408 2.11399 2.10405 2.11305 2.06605 2.07405 2.14996 2.05604 2.17831 2.01740 2.08743 2.13205 1.96405 2.18548 2.12106 2.06231 2.09980 2.11221 2.08418 2.08604 2.09010 2.11495 2.07811 2.09931 2.06934 2.11447 1.86527 1.91198 1.91114 1.94144 1.94150 1.89231 1.86544 1.91205 1.91205 1.94123 1.94091 1.89200 1.92253 1.93067 1.93108 1.89431 1.89413 1.89013 1.92296 1.93015 1.93097 1.89434 1.89443 1.89001 -3.13288 0.00523 3.13427 -1.04370 1.02944 0.00479 -3.12536 3.13730 -1.04077 1.03257 -3.10622 0.03283 0.14164 -3.00250 -0.22311 2.97646 2.81195 -0.27166 2.28996 -0.93864 3.00100 -0.20615 3.02406 -0.05745 -0.47725 2.72443 3.13551 -0.00225 -0.00367 -3.14144 -3.12784 0.03050 0.01117 -3.11367 -3.13989 -0.00127 0.00497 -3.13959 -3.13543 -0.00308 0.00255 3.13491 -0.00440 3.14023 3.13339 -0.00516 -0.01071 3.13987 3.11367 -0.01893 3.08029 -0.05566 0.02101 -3.11493 -3.06888 0.03081 -0.01345 3.08623 -3.13728 -0.00255 -0.00756 3.12717 -3.13744 0.01590 0.01496 -3.11489 -0.01075 3.13756 3.12507 -0.00981 -0.00428 3.12526 -3.10392 0.02562 -3.14040 -1.04613 1.04848 1.05647 -3.13244 -1.03784 -1.05507 1.03920 3.13381 -3.14149 -1.04724 1.04680 1.05530 -3.13363 -1.03959 -1.05529 1.03896 3.13301 0.00001 0.00002 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00016 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00005 0.00008 -0.00017 0.00012 -0.00004 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-0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00017 -0.00021 0.00032 0.00032 0.00031 0.00066 0.00050 -0.00020 -0.00019 -0.00018 -0.00058 -0.00072 -0.00019 -0.00033 -0.00004 0.00010 -0.00043 -0.00029 0.00014 0.00049 0.00033 0.00018 -0.00013 0.00001 -0.00024 -0.00011 -0.00023 -0.00019 -0.00009 -0.00005 0.00018 0.00031 0.00003 0.00016 -0.00007 0.00000 -0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00009 0.00002 0.00006 -0.00002 0.00002 0.00002 -0.00012 -0.00011 0.00009 0.00014 -0.00025 -0.00020 -0.00017 -0.00009 0.00019 0.00026 -0.00009 0.00005 0.00008 0.00022 0.00002 0.00003 -0.00014 -0.00013 0.00012 -0.00002 0.00007 -0.00007 0.00000 -0.00001 -0.00008 -0.00009 -0.00016 -0.00015 -0.00014 -0.00012 -0.00011 -0.00011 -0.00016 -0.00015 -0.00014 -0.00016 -0.00014 -0.00013 -0.00015 -0.00012 -0.00012 -0.00015 -0.00012 -0.00012 0.00005 0.00008 0.00006 0.00008 0.00006 -0.00001 0.00001 -0.00007 -0.00001 -0.00014 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00022 -0.00024 0.00002 -0.00005 0.00030 0.00060 0.00034 -0.00012 0.00015 -0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00009 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00007 0.00012 -0.00018 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00006 -0.00004 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 0.00002 0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00006 0.00006 0.00004 0.00002 0.00007 -0.00007 0.00001 -0.00001 -0.00002 0.00002 0.00010 -0.00008 0.00002 -0.00003 -0.00003 -0.00022 -0.00023 0.00024 0.00022 0.00024 0.00160 0.00131 -0.00094 -0.00102 -0.00099 -0.00173 -0.00197 -0.00166 -0.00189 0.00214 0.00192 0.00205 0.00183 -0.00124 -0.00076 0.00104 0.00130 0.00021 -0.00003 0.00413 0.00389 -0.00024 -0.00020 -0.00001 0.00002 0.00009 0.00016 -0.00015 -0.00008 -0.00018 -0.00005 -0.00016 -0.00003 0.00001 0.00012 0.00000 0.00011 0.00017 0.00004 0.00014 0.00000 0.00016 0.00005 0.00008 -0.00003 0.00018 0.00026 -0.00027 -0.00018 -0.00023 -0.00017 0.00024 0.00030 -0.00025 -0.00019 0.00006 0.00011 0.00020 0.00016 -0.00008 -0.00012 0.00012 0.00007 0.00003 -0.00002 -0.00008 -0.00003 -0.00014 -0.00010 -0.00067 -0.00060 -0.00063 -0.00060 -0.00053 -0.00056 -0.00069 -0.00062 -0.00065 -0.00064 -0.00054 -0.00056 -0.00059 -0.00049 -0.00052 -0.00064 -0.00054 -0.00056 2.66098 2.78531 2.66263 2.78442 2.68930 2.64420 1.92970 2.68521 2.48627 2.65867 1.92430 1.92332 2.69184 2.67767 2.67785 2.67511 2.65315 2.07557 2.67041 2.06310 2.06772 2.06765 2.68355 2.70315 2.67861 2.67758 2.66877 2.06900 2.65829 2.07157 2.06785 2.06904 2.88488 2.09773 2.09774 2.88512 2.09809 2.09784 2.08874 2.08518 2.08526 2.08879 2.08510 2.08521 2.04931 2.04971 2.26041 2.00644 2.01196 2.13368 2.04930 2.12405 2.05557 2.04482 2.16376 2.07460 2.01630 2.18252 2.08435 2.11045 2.09346 2.07927 2.09775 2.06900 2.11630 2.09512 2.07407 2.11400 2.10404 2.11310 2.06601 2.07414 2.14991 2.05603 2.17833 2.01738 2.08742 2.13213 1.96417 2.18530 2.12109 2.06229 2.09980 2.11219 2.08421 2.08604 2.09008 2.11501 2.07807 2.09935 2.06933 2.11444 1.86524 1.91193 1.91113 1.94145 1.94152 1.89236 1.86544 1.91205 1.91201 1.94117 1.94097 1.89204 1.92256 1.93073 1.93101 1.89432 1.89411 1.89012 1.92298 1.93025 1.93089 1.89436 1.89439 1.88998 -3.13310 0.00500 3.13451 -1.04348 1.02969 0.00639 -3.12405 3.13636 -1.04179 1.03158 -3.10795 0.03086 0.13998 -3.00439 -0.22097 2.97838 2.81400 -0.26983 2.28873 -0.93940 3.00204 -0.20485 3.02427 -0.05748 -0.47312 2.72832 3.13527 -0.00245 -0.00369 -3.14142 -3.12775 0.03067 0.01101 -3.11375 -3.14007 -0.00132 0.00481 -3.13962 -3.13542 -0.00295 0.00255 3.13502 -0.00423 3.14027 3.13353 -0.00516 -0.01055 3.13993 3.11375 -0.01896 3.08047 -0.05539 0.02074 -3.11512 -3.06911 0.03064 -0.01321 3.08654 -3.13753 -0.00274 -0.00750 3.12728 -3.13724 0.01605 0.01488 -3.11501 -0.01063 3.13762 3.12510 -0.00982 -0.00435 3.12523 -3.10406 0.02552 -3.14107 -1.04673 1.04785 1.05587 -3.13298 -1.03839 -1.05576 1.03858 3.13317 3.14106 -1.04778 1.04624 1.05471 -3.13412 -1.04010 -1.05593 1.03842 3.13244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.006406 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922122e-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 R44 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 7 19 13 20 6 14 27 12 14 14 42 43 8 9 10 11 10 23 11 24 25 26 15 16 17 18 17 28 18 29 30 31 21 32 33 22 34 35 36 37 38 39 40 41 1.4081 1.4739 1.409 1.4734 1.4231 1.3993 1.0211 1.421 1.3157 1.407 1.0183 1.0178 1.4245 1.417 1.4171 1.4156 1.404 1.0983 1.4131 1.0918 1.0942 1.0942 1.42 1.4305 1.4175 1.4169 1.4123 1.0949 1.4067 1.0962 1.0943 1.0949 1.5266 1.1101 1.1101 1.5267 1.1103 1.1101 1.1053 1.1034 1.1035 1.1053 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 6 6 14 12 14 14 42 3 3 8 1 1 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 15 2 2 17 3 3 4 12 12 17 12 12 18 13 13 15 13 13 16 1 1 1 21 21 32 2 2 2 22 22 34 19 19 19 36 36 37 20 20 20 39 39 40 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 14 27 27 14 42 43 43 8 9 9 10 11 11 10 23 23 11 24 24 8 25 25 9 26 26 15 16 16 17 18 18 4 5 5 17 28 28 18 29 29 15 30 30 16 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.4192 117.4395 129.4997 114.9744 115.2756 122.2537 117.3994 121.6649 117.7563 117.1664 123.9661 118.8673 115.5274 125.0477 119.4246 120.9189 119.9465 119.1342 120.1915 118.5443 121.2571 120.0411 118.8363 121.1225 120.5531 121.0689 118.3759 118.8344 123.1834 117.8024 124.8077 115.5884 119.6007 122.1576 112.5316 125.2186 121.5279 118.1614 120.3099 121.0206 119.4147 119.5215 119.754 121.1779 119.0669 120.2817 118.5645 121.1503 106.8723 109.5483 109.5004 111.2362 111.2395 108.4216 106.8819 109.5525 109.5522 111.2244 111.2061 108.4034 110.153 110.6191 110.6428 108.5358 108.5254 108.2967 110.1776 110.5895 110.6363 108.5376 108.5426 108.2897 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 7 7 7 20 20 13 13 13 14 14 27 27 6 6 27 27 14 14 12 12 42 42 43 43 3 3 9 9 3 3 8 8 1 1 11 11 1 1 10 10 6 6 23 23 6 6 24 24 4 4 16 16 4 4 15 15 2 2 18 18 2 2 17 17 12 12 28 28 12 12 29 29 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 7 19 19 19 13 13 20 20 20 6 6 6 6 14 14 14 14 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 11 21 32 33 17 18 22 34 35 8 9 8 9 4 5 4 5 15 16 3 5 3 4 3 4 10 23 10 23 11 24 11 24 8 25 8 25 9 26 9 26 7 25 7 25 7 26 7 26 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 13 31 13 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -179.5006 0.2999 179.5802 -59.7994 58.9827 0.2743 -179.0702 179.7539 -59.6318 59.1617 -177.9732 1.881 8.1154 -172.0304 -12.7832 170.5385 161.1131 -15.5652 131.2052 -53.7803 171.9448 -11.8113 173.266 -3.2917 -27.3441 156.0982 179.6515 -0.1291 -0.2105 -179.9911 -179.2121 1.7477 0.6398 -178.4004 -179.9027 -0.0727 0.2849 -179.8852 -179.6471 -0.1763 0.1462 179.6169 -0.252 179.922 179.5303 -0.2957 -0.6138 179.9015 178.4 -1.0848 176.4873 -3.1889 1.2037 -178.4726 -175.8336 1.7654 -0.7708 176.8282 -179.753 -0.1461 -0.4329 179.1739 -179.7621 0.9107 0.8569 -178.4702 -0.6161 179.7687 179.0533 -0.5619 -0.2451 179.0644 -177.8416 1.4679 -179.9316 -59.9387 60.0734 60.5314 -179.4757 -59.4636 -60.4508 59.5421 179.5542 180.0057 -60.0023 59.9775 60.4643 -179.5437 -59.5639 -60.4638 59.5282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:21,22,19,20,8,9,15,16,10,11,17,18,6,12,7,13,14,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43OONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1;s6;s6;s7s8;s7s9;s4;s2;s3s4s5;s12;s12;s13s15;s13s16;s1;s2;s19;s20;s8;s9;s10;s11;s3;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.805072 0.000000 5.561059 7.683374 0.000000 6.525399 5.549266 2.389643 0.000000 7.775182 6.099595 2.272048 2.395002 0.000000 4.149780 8.576827 1.411280 3.034899 3.652034 0.000000 1.361004 10.676340 4.200055 5.276435 6.419130 2.788775 0.000000 3.658591 9.845999 2.429118 4.331841 4.650068 1.394364 2.416054 0.000000 3.658424 8.388878 2.429616 2.994226 4.356013 1.394410 2.415941 2.415997 0.000000 2.386773 10.824030 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0.000000 12.749444 2.120986 8.726519 6.508746 7.286709 9.505862 11.559593 10.900115 9.153522 11.841348 10.262502 5.176301 2.748952 7.376154 4.191510 5.102410 2.841375 4.074282 12.764945 1.110263 14.249791 2.188822 11.340263 8.131743 12.900606 10.190468 9.322652 4.728735 6.110704 2.349008 4.514249 12.397400 12.204758 0.000000 12.200156 2.120889 8.835037 6.480652 7.740196 9.390739 11.116885 10.812787 8.794800 11.595219 9.745340 5.171474 2.745530 7.549011 4.184850 5.092694 2.838370 4.062858 12.030999 1.110140 13.473975 2.188498 11.400851 7.715519 12.683080 9.500325 9.580404 4.716979 6.087246 2.347029 4.493647 11.569131 11.470636 1.800927 0.000000 3.383238 13.671392 8.736057 9.225763 10.891864 7.328545 4.599587 7.022798 6.441243 5.770330 5.032204 10.264915 12.479255 9.546498 10.662710 11.072542 11.776406 12.139973 2.171402 14.226497 1.105318 15.551137 7.930455 7.011463 5.849434 4.525485 9.327172 10.220265 10.963284 12.194652 12.835167 2.534719 2.534254 14.455545 13.564888 0.000000 2.661969 13.997030 8.212640 9.071139 10.486699 6.800218 3.999943 6.226163 6.186620 4.885622 4.822557 10.262645 12.717077 9.199525 10.707108 11.168272 11.941227 12.348553 2.175896 14.576755 1.103430 15.976208 7.001968 6.946343 4.735121 4.660944 8.646709 10.189298 11.034983 12.380573 13.098168 3.105481 2.534535 14.685529 13.994531 1.792967 0.000000 2.663454 13.913961 8.220364 9.110936 10.452536 6.809276 4.005315 6.235630 6.195821 4.894610 4.827822 10.263001 12.665768 9.199291 10.876054 10.971132 12.067880 12.144051 2.176223 14.624950 1.103468 15.957874 7.010854 6.961717 4.744435 4.665161 8.680925 10.525581 10.698792 12.618395 12.774596 2.534361 3.105765 14.845055 14.074812 1.792879 1.788771 0.000000 14.700768 3.383227 11.003733 8.720827 9.582160 11.705601 13.585189 13.122904 11.220024 13.990670 12.228924 7.343045 4.600647 9.650651 6.438376 7.028767 5.029198 5.771669 14.557865 2.171845 16.003522 1.105339 13.623756 10.154321 15.070525 12.017817 11.653855 7.003347 7.936280 4.521341 5.846164 14.079010 14.004796 2.534707 2.534365 16.088193 16.527839 16.590326 0.000000 14.072086 2.662059 10.470379 8.213558 9.085214 11.135351 12.968826 12.549961 10.624267 13.393582 11.612473 6.816033 4.001636 9.130171 6.182755 6.231465 4.821717 4.886212 13.921130 2.175603 15.362665 1.103389 13.071368 9.564490 14.473357 11.392188 11.161160 6.940488 7.001807 4.659015 4.726409 13.333847 13.479565 3.105339 2.533620 15.447164 15.979839 15.857924 1.792970 0.000000 14.548620 2.662580 10.380491 8.236496 8.705566 11.232869 13.348646 12.625694 10.921993 13.606720 12.047775 6.820533 4.004665 8.989624 6.188199 6.240025 4.824396 4.896196 14.556787 2.176235 16.043803 1.103440 13.019830 9.901960 14.664003 11.970839 10.943112 6.949472 7.022653 4.660986 4.746158 14.054595 14.106327 2.534921 3.105531 16.230573 16.585260 16.541680 1.793067 1.788635 0.000000 8.782447 5.600127 3.259638 2.640481 1.018302 4.586069 7.377660 5.679583 5.166744 6.983916 6.578402 2.589441 4.404169 2.082112 3.568424 2.670482 4.365125 3.663760 9.479086 6.639186 10.958603 7.860372 5.689897 4.721234 7.859242 7.180330 3.422790 4.095025 2.648952 5.284372 4.263910 9.275864 9.302665 6.419518 6.998392 11.603514 11.280675 11.259388 8.706111 8.250917 7.770146 0.000000 8.138385 7.211366 2.563125 3.301272 1.017792 3.945561 6.749750 4.706913 4.913990 6.081745 6.246594 3.842288 6.002311 2.125785 5.012759 3.906085 5.974924 5.076514 9.048439 8.322277 10.446579 9.522826 4.467470 4.829314 6.813303 7.045632 2.311716 5.398331 3.444754 6.915869 5.531201 8.899340 9.039346 8.150946 8.642200 11.211669 10.731179 10.615133 10.401779 9.842741 9.418063 1.743039 0.000000 0.5876049 0.0826808 0.0744798 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 11506 LenP2D= 35583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.22D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -973.379269732071 -973.472929780550 -0.093660048479 -973.672011408920 -0.199081628370 -972.629356624130 1.042654784790 -973.673349179149 -1.043992555019 -973.795612540115 -0.122263360966 -973.796583629623 -0.000971089508 -973.797016333203 -0.000432703580 -973.797097728503 -0.000081395300 -973.797101441425 -0.000003712922 -973.797104361804 -0.000002920379 -973.797104418783 -0.000000056978 -973.797104606736 -0.000000187953 -973.797104755577 -0.000000148841 -973.797104782639 -0.000000027062 -973.797104783699 -0.000000001060 -973.797104783751 -0.000000000053 -973.797104783761 -0.000000000010 -973.797104784 18 9.704086726015e+02 -5.534834695982e+03 1.958290025693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86195195e-01 1.61185063e+00 -5.24589595e-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 43 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030955907 0.013233364 0.016069988 0.020903783 -0.016599849 -0.026207804 -0.013027372 0.008564867 0.001541453 -0.024498081 0.007280616 -0.000810981 0.014570419 0.015234448 -0.004028477 0.023178584 -0.003850266 -0.003474405 0.012187386 -0.002276361 -0.002400960 -0.005870158 0.007137697 0.004015478 -0.001970453 -0.017294684 -0.006736800 -0.008401192 0.010680922 0.004492289 0.014570151 -0.003119544 -0.004205945 -0.015068535 0.006442703 0.000930360 -0.010425686 0.004248573 0.007493578 0.000892867 -0.008166656 -0.000447981 0.006659019 0.001723851 0.011690930 0.006912434 -0.007017596 -0.012349374 -0.008648959 0.005164591 0.014470076 0.001631632 -0.006591212 -0.013101322 -0.010688820 -0.019004058 -0.009401214 0.018923377 0.007284272 0.010559222 -0.006597991 0.003646155 0.006658047 0.003532955 -0.006733172 -0.006492128 0.001121087 0.006676817 0.001684078 0.007662963 0.002728077 0.001702910 -0.005625916 0.000413519 0.001571082 -0.002808080 -0.004876232 -0.000332451 0.002557277 0.003686210 0.000062800 -0.004828721 0.001610646 0.003109926 -0.004637946 -0.000073685 -0.003114755 0.005596651 -0.000425459 0.003147895 0.005073947 -0.002256779 -0.003356958 0.008234844 0.001771141 -0.004769015 0.005419220 -0.008388937 0.000919747 -0.007790715 0.005406140 0.002777852 -0.000483395 -0.001048862 0.010104550 -0.001040275 -0.006014483 -0.003680761 -0.003006005 -0.002141497 0.005397236 -0.001946312 0.004460590 -0.003988040 0.004239332 0.003367516 0.004787662 0.003297722 -0.005559571 0.000232302 -0.000315039 0.004052208 -0.004789592 0.001246528 -0.005492806 0.002060068 0.000223379 0.002116786 -0.001790565 0.030955907 0.008626030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.827425962785 -973.827572705400 -0.000146742615 -973.827572715102 -0.000000009701 -973.827481864583 0.000090850519 -973.827480108952 0.000001755631 -973.827482625147 -0.000002516195 -973.827482603988 0.000000021159 -973.827482661058 -0.000000057070 -973.827482661343 -0.000000000286 -973.827482661629 -0.000000000286 -973.827482661591 0.000000000038 -973.827482662 11 9.689864692335e+02 -5.476398999793e+03 1.930000841041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778283 -18.777612 -14.031926 -14.015467 -13.967826 -10.008694 -9.949723 -9.949685 -9.949426 -9.948389 -9.941375 -9.926105 -9.903002 -9.897191 -9.896718 -9.896303 -9.895792 -9.894711 -9.892377 -9.889206 -9.888205 -9.888054 -0.953377 -0.952829 -0.908776 -0.833143 -0.802063 -0.760733 -0.754182 -0.698520 -0.695481 -0.671784 -0.667746 -0.658141 -0.643682 -0.584435 -0.576307 -0.567754 -0.537687 -0.537019 -0.533003 -0.508813 -0.496077 -0.488545 -0.472599 -0.471734 -0.447753 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1.01644 1.14441 0.24162 0.28491 0.44878 1.17436 0.81412 0.76188 0.31950 0.85084 0.90043 0.82654 -0.10657 -0.16024 0.18619 1.17444 0.81406 0.77379 0.30169 0.81821 0.89445 0.82443 -0.00371 -0.12665 0.19554 1.17434 0.81413 0.74627 0.54640 0.90569 0.92063 0.80069 0.06972 0.18592 0.27136 1.17434 0.81400 0.74921 0.57061 0.96579 0.89048 0.76903 0.13027 0.03841 0.23102 1.17434 0.81412 0.74908 0.54277 0.93982 0.89890 0.78923 0.13408 0.07046 0.24371 1.17432 0.81410 0.74503 0.54245 0.90049 0.93554 0.80013 -0.00612 0.15910 0.28810 1.17438 0.81409 0.75902 0.39083 0.82706 0.82756 0.92430 -0.03308 0.17581 -0.08252 1.17444 0.81407 0.77340 0.30925 0.76330 0.82387 0.94807 -0.01221 0.15976 -0.08312 1.17441 0.81446 0.77701 0.20372 0.83863 0.87046 0.82084 0.05862 0.07768 0.16955 1.17438 0.81403 0.74909 0.56441 0.90363 0.78750 0.92026 0.08384 0.21866 0.16912 1.17437 0.81407 0.74852 0.52647 0.90256 0.80152 0.91292 0.05874 0.26573 0.14241 1.17432 0.81415 0.74598 0.52408 0.90856 0.81889 0.90861 0.05898 0.26966 0.11679 1.17435 0.81411 0.74855 0.54976 0.90911 0.79969 0.91725 0.09108 0.21756 0.14349 1.17442 0.81422 0.74723 0.60675 0.93244 0.69408 0.95430 0.10143 0.04128 0.17438 1.17442 0.81422 0.74715 0.60614 0.86629 0.92313 0.79126 0.06745 0.15488 0.09701 1.17422 0.81433 0.72522 0.68967 0.86660 0.91626 0.93514 0.13187 0.19672 0.23712 1.17422 0.81433 0.72533 0.68940 0.86773 0.93003 0.92012 0.13471 0.22840 0.20222 0.51619 0.27012 0.50373 0.17821 0.51237 0.24127 0.51657 0.24150 0.49914 0.20832 0.51362 0.23999 0.51536 0.23274 0.51694 0.24154 0.51230 0.24324 0.51472 0.27951 0.51470 0.27957 0.51483 0.28148 0.51468 0.27973 0.50791 0.28670 0.50860 0.26076 0.50861 0.26086 0.50792 0.28706 0.50854 0.26002 0.50863 0.26124 0.48765 0.16528 0.49400 0.20416 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 43 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270230 -0.271868 -0.468390 -0.159594 -0.671382 0.432949 0.333743 -0.435153 -0.333166 -0.356509 -0.353140 0.222565 0.329172 0.194633 -0.384914 -0.347315 -0.340024 -0.364947 -0.240532 -0.241952 -0.687152 -0.686494 0.213694 0.318062 0.246358 0.241934 0.292533 0.246391 0.251894 0.241526 0.244458 0.205776 0.205730 0.203693 0.205591 0.205390 0.230642 0.230536 0.205019 0.231433 0.230129 0.347073 0.301838 0.00000 3.79258801e-01 5.95725186e-01 4.17108560e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9640 1.5142 0.1060 1.7981 -121.6911 -104.7597 -128.4801 2.7044 7.2649 -11.6181 -3.3808 13.5506 -10.1698 2.7044 7.2649 -11.6181 102.4050 -0.4737 33.0005 -49.4252 -98.9870 80.0123 25.9021 -17.3323 -15.6798 -8.1164 -15248.3183 -1773.5786 -483.4957 -96.6891 281.5961 -58.5569 75.6048 -93.7334 188.6283 -2659.9974 -2716.5734 -417.4387 -68.7735 -21.1428 -16.1615 0 -973.8274827 8.293E-9 1.058E-5 -2.5135698,10.0745554,-7.5609855,2.0106654,5.4012467,-8.6377778 C01 [X(C17H21N3O2)] 0.3792588 0.5957252 0.0417109 @ -0.000016454 0.000022094 0.000006242 0.000008878 0.000029452 -0.000016613 0.000011775 0.000005397 -0.000024579 0.000040797 0.000011624 -0.000017370 -0.000003070 -0.000016367 -0.000010575 -0.000004468 -0.000010491 0.000032873 0.000017169 -0.000002387 -0.000004854 0.000000302 0.000002200 0.000010315 -0.000011846 -0.000007508 -0.000015705 0.000000903 0.000001109 -0.000009097 -0.000010956 -0.000000768 0.000003829 -0.000030975 -0.000017828 -0.000004891 -0.000017977 -0.000012768 -0.000004869 -0.000008174 -0.000009270 0.000018030 0.000022306 0.000006723 0.000008016 -0.000001557 0.000009106 -0.000000071 -0.000002664 0.000005094 0.000006483 -0.000005144 -0.000003049 0.000000709 0.000007128 -0.000032905 0.000004936 0.000012757 -0.000023381 0.000019074 -0.000001212 0.000002041 0.000004831 -0.000002527 -0.000003575 -0.000002895 0.000000609 -0.000000454 0.000003560 -0.000008556 0.000000123 0.000005690 -0.000000804 -0.000002075 0.000001948 0.000001588 -0.000001254 -0.000000614 0.000003326 0.000008790 -0.000015514 -0.000000900 0.000000483 0.000000654 0.000002098 0.000001895 -0.000001886 -0.000002232 0.000002595 -0.000003064 -0.000001950 0.000000475 -0.000000895 0.000002945 0.000005216 0.000001990 -0.000003515 0.000002059 0.000000712 0.000001854 0.000002396 -0.000003457 -0.000001658 0.000003999 -0.000003888 -0.000000675 -0.000001013 0.000000645 0.000000070 -0.000002595 0.000002353 0.000000742 0.000000722 0.000002194 0.000002632 0.000002234 -0.000002766 0.000001720 -0.000000117 -0.000001553 -0.000000775 0.000001197 -0.000002571 0.000012470 0.000001314 0.000006693 -0.000013981 0.000019466 0.000005951 278.20079999999984 AuxInfo=1/0/N:21,22,19,20,8,9,15,16,10,11,17,18,6,12,7,13,14,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43OONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1;s6;s6;s7s8;s7s9;s4;s2;s3s4s5;s12;s12;s13s15;s13s16;s1;s2;s19;s20;s8;s9;s10;s11;s3;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000039724 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:21,22,19,20,8,9,15,16,10,11,17,18,6,12,7,13,14,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43OONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1;s6;s6;s7s8;s7s9;s4;s2;s3s4s5;s12;s12;s13s15;s13s16;s1;s2;s19;s20;s8;s9;s10;s11;s3;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7142.inp" -scrdir="/scratch/" chk=000039724-Freq.chk nprocshared=8 mem=31GB #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 000039724 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000141 0.000041 0.070717 0.022821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.803318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.5842023438 262 612 262 80 80 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 43 43 43 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,19,20,8,9,15,16,10,11,17,18,6,12,7,13,14,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43OONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1;s6;s6;s7s8;s7s9;s4;s2;s3s4s5;s12;s12;s13s15;s13s16;s1;s2;s19;s20;s8;s9;s10;s11;s3;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.911579 0.000000 5.669090 7.884335 0.000000 6.723302 5.683329 2.376689 0.000000 7.951364 6.431770 2.333734 2.417789 0.000000 4.250391 8.650774 1.423087 3.014828 3.714300 0.000000 1.408106 10.711641 4.266459 5.379537 6.544259 2.845330 0.000000 3.689915 10.054135 2.430089 4.414986 4.719193 1.424457 2.443617 0.000000 3.778107 8.293700 2.507220 2.947848 4.471423 1.416959 2.456548 2.446578 0.000000 2.389688 10.992765 3.730833 5.415508 6.052343 2.460790 1.417061 1.403990 2.830182 0.000000 2.505222 9.413842 3.782837 4.307259 5.865207 2.453269 1.415622 2.815453 1.413105 2.446033 0.000000 7.985049 4.264229 3.689430 1.420991 2.896012 4.416598 6.681937 5.817875 4.225957 6.804437 5.509326 0.000000 10.584426 1.408967 6.500164 4.277017 5.164827 7.255035 9.358131 8.660122 6.924417 9.607132 8.081761 2.858369 0.000000 6.707544 6.519628 1.399256 1.315681 1.406981 2.552699 5.304577 3.780090 3.106464 4.999441 4.514759 2.397018 5.144687 0.000000 8.637618 3.770932 4.751870 2.445834 4.011646 5.361147 7.403832 6.760753 4.992842 7.656360 6.156660 1.420046 2.447561 3.534676 0.000000 8.802939 3.695530 4.388366 2.508078 3.163179 5.211464 7.506056 6.557899 5.106438 7.580197 6.368749 1.430455 2.448793 3.089042 2.440827 0.000000 9.927161 2.504878 6.065655 3.751996 5.018429 6.721538 8.724085 8.130886 6.314081 9.023602 7.433648 2.471510 1.417457 4.773877 1.412255 2.826520 0.000000 10.062691 2.391097 5.778315 3.785581 4.364715 6.594926 8.802466 7.955376 6.395762 8.950994 7.601518 2.469612 1.416919 4.447172 2.818238 1.406699 2.449688 0.000000 1.473882 11.948261 6.566381 7.175442 8.741467 5.157276 2.463028 4.905409 4.316340 3.737527 2.903608 8.298552 10.686760 7.410585 8.804282 9.124068 10.000659 10.274522 0.000000 12.646386 1.473411 8.835486 6.552863 7.474333 9.542663 11.490430 10.958479 9.097307 11.847691 10.155973 5.171308 2.463616 7.486522 4.312154 4.911103 2.900624 3.738229 12.590613 0.000000 2.410183 13.443790 7.967338 8.692963 10.191126 6.545667 3.732251 6.097851 5.809323 4.790666 4.402496 9.825129 12.196392 8.883282 10.316195 10.638842 11.503365 11.784813 1.526613 14.065752 0.000000 14.047272 2.410063 10.215383 7.965505 8.739264 10.951824 12.901741 12.365977 10.512655 13.264263 11.560751 6.559850 3.733131 8.849789 5.804705 6.103415 4.400051 4.791982 13.959596 1.526743 15.423979 0.000000 4.552397 10.508839 2.641267 4.923977 4.683221 2.190305 3.433875 1.098340 3.444728 2.163114 3.913747 6.294737 9.123512 4.035967 7.293059 6.955151 8.649097 8.359112 5.865634 11.454741 6.952829 12.844004 0.000000 4.685392 7.274484 2.742851 2.219835 4.207535 2.162892 3.452169 3.430073 1.091754 3.921595 2.188563 3.329672 5.919961 2.811261 4.011915 4.267280 5.291769 5.479274 4.985706 8.044581 6.510258 9.458894 4.339499 0.000000 2.570634 12.056588 4.610144 6.455016 6.892610 3.458041 2.168178 2.180942 3.924265 1.094193 3.431292 7.852876 10.669064 5.943169 8.717670 8.601752 10.092162 9.984265 4.040807 12.923433 4.785275 14.339642 2.504386 5.015698 0.000000 2.797218 9.359525 4.661863 4.718126 6.569929 3.432857 2.190854 3.909403 2.159552 3.446530 1.094153 5.744942 8.089320 5.181037 6.232450 6.602678 7.412922 7.717967 2.600015 10.017115 4.115892 11.396726 5.007732 2.499831 4.345550 0.000000 6.112449 8.533286 1.021148 3.235499 2.422258 2.072446 4.753251 2.532442 3.375393 3.933009 4.524005 4.447236 7.174333 2.054464 5.496293 5.055733 6.776746 6.418638 7.160784 9.500031 8.484184 10.858115 2.297604 3.736824 4.631996 5.485486 0.000000 8.259222 4.676339 4.750430 2.637655 4.383463 5.209633 7.072936 6.555623 4.777438 7.369485 5.850446 2.163980 3.442868 3.726726 1.094862 3.428598 2.180337 3.912923 8.399297 4.976772 9.883584 6.501497 7.129123 3.848629 8.415083 5.900768 5.490143 0.000000 8.568156 4.558576 4.106885 2.756756 2.935687 4.949197 7.268819 6.196238 4.994409 7.241077 6.244786 2.188196 3.438404 2.968380 3.436294 1.096229 3.922122 2.168000 8.984611 5.870784 10.472602 6.958786 6.523267 4.314125 8.214113 6.576203 4.706244 4.335321 0.000000 10.515917 2.796946 6.905785 4.611256 5.939245 7.497314 9.365076 8.891586 7.018157 9.728919 8.058595 3.451419 2.193758 5.664343 2.166441 3.920593 1.094265 3.450205 10.506107 2.596781 11.981129 4.112490 9.436556 5.989984 10.795715 7.958362 7.610053 2.496476 5.016100 0.000000 10.772081 2.567714 6.488648 4.686276 4.971694 7.328749 9.525302 8.640997 7.177373 9.643661 8.359762 3.467455 2.165641 5.203362 3.912807 2.184263 3.433057 1.094888 10.991022 4.037276 12.483261 4.781975 8.998464 6.307726 10.651895 8.481256 7.074284 5.007423 2.513409 4.346417 0.000000 2.121203 11.442367 6.525633 6.942855 8.583130 5.165157 2.749531 5.096429 4.196798 4.072342 2.847134 7.967959 10.227675 7.253395 8.527798 8.664792 9.651630 9.763007 1.110079 12.134678 2.188717 13.448579 6.098293 4.742086 4.511059 2.355584 7.205011 8.238071 8.484804 10.201277 10.411568 0.000000 2.120601 11.544093 6.516859 6.890845 8.625870 5.154208 2.742945 5.086032 4.183986 4.062807 2.839078 7.967995 10.291829 7.254546 8.310117 8.915234 9.491945 10.018300 1.110086 12.076230 2.188764 13.470512 6.089307 4.719966 4.502558 2.347676 7.164586 7.801138 8.908326 9.903703 10.809116 1.800940 0.000000 12.749444 2.120986 8.726519 6.508746 7.286709 9.505862 11.559594 10.900115 9.153522 11.841348 10.262502 5.176302 2.748953 7.376154 4.191510 5.102410 2.841376 4.074283 12.764946 1.110263 14.249791 2.188821 11.340264 8.131744 12.900605 10.190468 9.322652 4.728735 6.110704 2.349008 4.514249 12.397401 12.204759 0.000000 12.200155 2.120889 8.835037 6.480652 7.740197 9.390739 11.116885 10.812787 8.794800 11.595218 9.745339 5.171474 2.745529 7.549011 4.184849 5.092693 2.838370 4.062858 12.030999 1.110140 13.473975 2.188498 11.400851 7.715518 12.683079 9.500325 9.580404 4.716980 6.087246 2.347030 4.493646 11.569131 11.470636 1.800927 0.000000 3.383237 13.671392 8.736057 9.225763 10.891864 7.328545 4.599587 7.022798 6.441243 5.770330 5.032204 10.264916 12.479255 9.546497 10.662710 11.072543 11.776406 12.139973 2.171403 14.226497 1.105317 15.551137 7.930454 7.011463 5.849434 4.525485 9.327172 10.220265 10.963285 12.194652 12.835166 2.534720 2.534254 14.455546 13.564888 0.000000 2.661969 13.997029 8.212640 9.071138 10.486698 6.800218 3.999942 6.226163 6.186619 4.885622 4.822557 10.262645 12.717076 9.199525 10.707108 11.168272 11.941226 12.348552 2.175895 14.576754 1.103430 15.976208 7.001968 6.946342 4.735121 4.660943 8.646709 10.189298 11.034983 12.380572 13.098168 3.105481 2.534534 14.685529 13.994530 1.792966 0.000000 2.663454 13.913961 8.220364 9.110936 10.452536 6.809276 4.005315 6.235630 6.195821 4.894611 4.827822 10.263002 12.665768 9.199291 10.876055 10.971132 12.067879 12.144051 2.176223 14.624950 1.103468 15.957873 7.010854 6.961717 4.744436 4.665161 8.680925 10.525581 10.698792 12.618394 12.774596 2.534361 3.105765 14.845055 14.074811 1.792879 1.788770 0.000000 14.700768 3.383227 11.003733 8.720827 9.582160 11.705601 13.585190 13.122904 11.220024 13.990670 12.228924 7.343046 4.600647 9.650651 6.438376 7.028767 5.029199 5.771669 14.557865 2.171846 16.003522 1.105339 13.623757 10.154321 15.070525 12.017818 11.653855 7.003347 7.936280 4.521342 5.846164 14.079010 14.004797 2.534707 2.534365 16.088194 16.527839 16.590326 0.000000 14.072086 2.662059 10.470380 8.213558 9.085215 11.135351 12.968827 12.549962 10.624267 13.393582 11.612473 6.816034 4.001636 9.130171 6.182756 6.231465 4.821718 4.886212 13.921130 2.175604 15.362665 1.103389 13.071369 9.564490 14.473357 11.392189 11.161160 6.940489 7.001807 4.659016 4.726409 13.333847 13.479565 3.105339 2.533621 15.447164 15.979839 15.857925 1.792971 0.000000 14.548620 2.662580 10.380492 8.236496 8.705566 11.232868 13.348646 12.625694 10.921993 13.606719 12.047775 6.820533 4.004665 8.989624 6.188198 6.240025 4.824396 4.896196 14.556787 2.176235 16.043803 1.103440 13.019831 9.901960 14.664003 11.970839 10.943112 6.949472 7.022653 4.660987 4.746158 14.054595 14.106327 2.534921 3.105532 16.230573 16.585259 16.541680 1.793068 1.788635 0.000000 8.782447 5.600127 3.259638 2.640481 1.018302 4.586069 7.377660 5.679583 5.166744 6.983915 6.578402 2.589440 4.404169 2.082112 3.568424 2.670482 4.365125 3.663760 9.479085 6.639186 10.958603 7.860372 5.689897 4.721233 7.859241 7.180330 3.422789 4.095024 2.648952 5.284372 4.263910 9.275863 9.302664 6.419518 6.998392 11.603513 11.280674 11.259388 8.706111 8.250918 7.770146 0.000000 8.138385 7.211365 2.563126 3.301273 1.017792 3.945562 6.749751 4.706913 4.913991 6.081745 6.246595 3.842288 6.002311 2.125786 5.012759 3.906086 5.974924 5.076514 9.048440 8.322277 10.446579 9.522825 4.467471 4.829315 6.813303 7.045633 2.311717 5.398331 3.444754 6.915869 5.531201 8.899340 9.039347 8.150946 8.642200 11.211670 10.731179 10.615134 10.401779 9.842741 9.418063 1.743039 0.000000 C17H21N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:21,22,19,20,8,9,15,16,10,11,17,18,6,12,7,13,14,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:43OONN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1;s6;s6;s7s8;s7s9;s4;s2;s3s4s5;s12;s12;s13s15;s13s16;s1;s2;s19;s20;s8;s9;s10;s11;s3;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5876049 0.0826808 0.0744798 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= 15225 NPrTT= 77553 LenC2= 11506 LenP2D= 35583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.22D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -973.439675416180 -973.527408175636 -0.087732759456 -973.732031237798 -0.204623062162 -972.763356328344 0.968674909454 -973.704581328175 -0.941224999831 -973.826588965675 -0.122007637500 -973.827004705178 -0.000415739503 -973.827266588350 -0.000261883172 -973.827308083264 -0.000041494914 -973.827453502578 -0.000145419314 -973.827453177672 0.000000324906 -973.827453941108 -0.000000763435 -973.827453997928 -0.000000056821 -973.827454043150 -0.000000045221 -973.827454045083 -0.000000001934 -973.827454045156 -0.000000000073 -973.827454045168 -0.000000000011 -973.827454045 17 9.689866331970e+02 -5.476399261491e+03 1.930000971905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846095. IVT= 228672 IEndB= 228672 NGot= 4160749568 MDV= 3566999066 LenX= 3566999066 LenY= 3566929981 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630245. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 7.18D+02 1.72D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.99D+02 2.79D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.25D-01 6.69D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.80D-04 1.13D-03. 85 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.20D-08 2.26D-05. 11 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.30D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.01D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.909 14.292 212.830 -2.296 10.629 138.379 575.959 41.766 398.582 -14.788 35.055 256.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2431.300S Sun May 7 18:22:27 2017 -18.77828 -18.77761 -14.03192 -14.01546 -13.96783 -10.00869 -9.94972 -9.94968 -9.94941 -9.94839 -9.94137 -9.92610 -9.90300 -9.89720 -9.89671 -9.89631 -9.89579 -9.89471 -9.89238 -9.88921 -9.88820 -9.88805 -0.95338 -0.95283 -0.90878 -0.83314 -0.80206 -0.76073 -0.75419 -0.69852 -0.69548 -0.67178 -0.66775 -0.65814 -0.64368 -0.58444 -0.57631 -0.56775 -0.53769 -0.53702 -0.53300 -0.50881 -0.49608 -0.48854 -0.47260 -0.47173 -0.44775 -0.43961 -0.42265 -0.42148 -0.41320 -0.40245 -0.38954 -0.38853 -0.36869 -0.36673 -0.36488 -0.35700 -0.35607 -0.34595 -0.34309 -0.34211 -0.33843 -0.33259 -0.33145 -0.31695 -0.31265 -0.30658 -0.30432 -0.28338 -0.27781 -0.26963 -0.26857 -0.23193 -0.22259 -0.21864 -0.21729 -0.19758 -0.16862 -0.15532 -0.03020 -0.02920 -0.02871 -0.00429 0.02899 0.04175 0.06319 0.06517 0.07645 0.09022 0.09124 0.09707 0.09925 0.10766 0.11646 0.11821 0.12169 0.12309 0.14963 0.15637 0.15833 0.15843 0.16051 0.16628 0.16706 0.16839 0.17146 0.17318 0.17386 0.18408 0.18828 0.18903 0.18983 0.19107 0.19864 0.20808 0.21134 0.22212 0.23259 0.24917 0.25600 0.26414 0.26975 0.27224 0.27337 0.27390 0.27483 0.28658 0.29263 0.29516 0.30075 0.30451 0.31428 0.31511 0.31543 0.32016 0.32392 0.32858 0.33146 0.34008 0.35240 0.36260 0.36343 0.36972 0.37077 0.37490 0.38156 0.39066 0.39080 0.39763 0.40199 0.40551 0.41133 0.41710 0.41781 0.43285 0.43326 0.43746 0.44316 0.44559 0.44754 0.45730 0.46037 0.46556 0.47567 0.48483 0.49389 0.49799 0.52046 0.53068 0.53589 0.55619 0.56592 0.58009 0.58774 0.62031 0.62401 0.63279 0.63455 0.64407 0.65387 0.65667 0.67683 0.68506 0.70572 0.71582 0.73302 0.74986 0.80012 0.81864 0.82448 0.82602 0.83335 0.83933 0.85092 0.86102 0.87094 0.87954 0.91160 0.92536 0.92706 0.93394 0.93732 0.94911 0.95317 0.96929 0.97765 1.00874 1.01014 1.03016 1.03817 1.05316 1.06177 1.06595 1.07316 1.07499 1.08313 1.08427 1.08568 1.09025 1.09936 1.12575 1.15770 1.17943 1.19887 1.20251 1.22798 1.27608 1.28230 1.28950 1.31339 1.32310 1.37455 1.40852 1.45446 1.49270 1.51486 1.54813 1.81453 1.81654 22.28345 22.32396 22.43771 22.50568 22.50703 22.54765 22.56065 22.58679 22.59004 22.63132 22.63278 22.63742 22.63999 22.71559 22.72537 22.78737 22.79332 31.45883 31.52425 31.60133 41.57794 41.57837 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 43 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270277 -0.271895 -0.468260 -0.159593 -0.671455 0.432700 0.334003 -0.435195 -0.333049 -0.356437 -0.353367 0.222866 0.329255 0.194628 -0.385132 -0.347359 -0.340057 -0.365037 -0.240554 -0.241886 -0.687150 -0.686474 0.213702 0.318047 0.246346 0.241987 0.292509 0.246463 0.251872 0.241534 0.244491 0.205769 0.205743 0.203673 0.205574 0.205390 0.230639 0.230529 0.205010 0.231425 0.230121 0.347069 0.301833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N C C C C C C C C C C C C C C C C C -0.270277 -0.271895 -0.175751 -0.159593 -0.022554 0.432700 0.334003 -0.221493 -0.015002 -0.110091 -0.111380 0.222866 0.329255 0.194628 -0.138670 -0.095487 -0.098523 -0.120546 0.170959 0.167361 -0.020591 -0.019918 0.00000 -3.87543025e-01 5.66239548e-01 -1.72053468e-01 3.80909385e+02 1.42919641e+01 2.12829652e+02 -2.29601060e+00 1.06294073e+01 1.38378790e+02 -7.4495 -2.8561 0.0005 0.0008 0.0012 1.3886 19.5776 22.6744 33.7394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5170 22.6481 33.7369 48.5830 54.7452 73.3528 96.5977 102.9912 114.6421 118.8066 136.4507 152.8505 180.0781 203.1805 233.9052 242.2381 244.7951 272.0976 295.2439 326.3255 359.9791 366.0995 377.3595 385.1852 413.6605 414.5462 438.3029 448.7293 484.4475 513.4118 519.4135 522.7373 532.8006 580.6690 623.4608 630.5232 647.8383 664.7578 711.4853 718.0204 736.1951 764.2937 795.1537 806.2848 808.1126 820.1300 827.4133 836.3123 841.7843 852.0659 902.5369 902.9309 930.8973 933.9437 949.9654 973.6280 981.0194 996.6644 1001.6954 1039.1143 1040.4580 1050.9679 1105.5383 1113.3477 1117.1337 1119.4972 1136.1489 1137.0719 1167.9612 1174.8843 1207.8410 1212.1769 1232.7415 1259.9554 1261.2693 1269.4129 1288.7793 1305.0110 1328.1344 1345.7703 1365.7569 1368.5805 1387.4457 1398.0138 1398.0360 1420.3680 1423.2724 1460.3670 1460.6663 1476.3376 1477.8080 1484.4257 1488.2942 1496.7339 1503.6368 1525.9760 1564.5002 1592.8084 1614.7089 1622.0474 1632.1584 1652.0454 2947.5855 2948.8954 2995.4983 2995.6466 3003.9236 3005.4485 3092.8236 3092.8836 3103.8840 3104.2283 3106.9987 3129.9114 3143.2904 3154.3169 3159.1227 3164.3783 3165.8391 3178.8183 3533.1940 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