Gaussian 09 GINC-KIMIK2062 CBGUSER 000035890 EM64L-G09RevD.01 5-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 278.26369999999986 0 1 AuxInfo=1/0/N:16,17,20,18,21,19,14,12,15,13,6,7,10,8,5,4,11,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40SONC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s2s6;;s1s5;s4s8;s1s8;s5;s9;s8;s11;s3;s3;s12;s13s18;s14;s15s20;s6;s6;s7;s7;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4798.inp" -scrdir="/scratch/" chk=000035890.chk nprocshared=4 mem=3GB #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 000035890 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 9 11 4 7 6 16 17 5 10 9 12 7 22 23 24 25 10 11 14 13 26 15 18 27 19 28 20 29 21 30 31 32 33 34 35 36 19 37 38 21 39 40 1.7906 1.7898 1.3864 1.411 1.4552 1.465 1.465 1.4791 1.3455 1.4092 1.4077 1.5203 1.0979 1.0986 1.0953 1.0984 1.4729 1.4071 1.4048 1.4044 1.0893 1.4033 1.3956 1.0885 1.3935 1.088 1.3951 1.0883 1.3941 1.0878 1.0972 1.0962 1.0943 1.0957 1.0961 1.0957 1.3895 1.0861 1.086 1.3906 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 6 6 16 2 2 5 4 4 9 3 3 3 7 7 22 2 2 2 6 6 24 10 10 11 1 1 5 4 4 8 1 1 8 5 5 18 9 9 19 8 8 20 11 11 21 3 3 3 31 31 32 3 3 3 34 34 35 12 12 19 13 13 18 14 14 21 15 15 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 7 16 17 17 5 10 10 9 12 12 7 22 23 22 23 23 6 24 25 24 25 25 11 14 14 5 13 13 8 26 26 8 15 15 18 27 27 19 28 28 20 29 29 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 18 38 38 21 39 39 20 40 40 99.2266 110.4273 110.7168 110.7272 110.1744 113.4853 120.7579 125.7382 123.4564 118.1423 118.3833 110.6807 110.2698 111.8329 108.3927 109.5648 105.9395 108.7512 107.6727 110.6855 111.376 109.5924 108.7531 123.6541 117.3602 118.9038 122.8317 117.2017 119.9647 127.4095 118.0456 114.5281 122.5055 117.7141 119.7739 121.198 120.6551 118.1463 120.6472 120.8513 118.5012 120.8801 120.5553 118.5643 120.5385 120.8688 118.5927 110.3093 112.5406 111.9122 107.5144 104.657 109.5247 110.5231 112.1335 110.6205 108.3827 106.5517 108.4339 119.9612 119.9639 120.0747 119.844 120.0474 120.1085 119.9519 119.9783 120.0691 119.9433 120.0006 120.0553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 7 7 4 4 4 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 2 2 10 10 2 2 5 5 4 4 12 12 4 4 9 9 3 3 3 22 22 22 23 23 23 11 11 14 14 10 10 14 14 10 10 11 11 1 1 5 5 1 1 8 8 5 5 27 27 9 9 28 28 8 8 29 29 11 11 30 30 12 12 37 37 14 14 39 39 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 9 9 11 11 4 4 7 7 7 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 10 10 10 10 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 5 13 8 15 5 10 6 24 25 7 22 23 7 22 23 31 32 33 31 32 33 34 35 36 34 35 36 9 12 9 12 8 26 8 26 1 13 1 13 18 27 18 27 2 24 25 2 24 25 2 24 25 4 26 4 26 1 15 1 15 20 29 20 29 19 28 19 28 21 30 21 30 19 37 19 37 18 38 18 38 21 39 21 39 20 40 20 40 13 38 13 38 15 40 15 40 59.8205 -120.6909 -59.0897 121.8437 -90.0009 91.4795 179.0797 -60.1135 58.6352 -58.2277 -178.1573 64.2403 179.2687 59.3392 -58.2633 -170.316 -50.2471 73.6002 -47.4909 72.578 -163.5746 -58.6501 62.3998 -176.4166 178.5308 -60.4193 60.7644 134.9952 -43.436 -46.5721 134.9967 179.2389 0.8204 0.9117 -177.5068 1.3463 -178.1286 179.774 0.299 178.5827 -1.7083 0.0704 179.7794 179.2593 60.7596 -59.6232 -59.6927 -178.1924 61.4248 55.4778 -63.0219 176.5952 45.7869 -135.7473 -137.5463 40.9194 -1.6851 177.3629 -178.3035 0.7445 -177.9301 2.2439 -1.0994 179.0747 -179.9521 0.2586 -0.4481 179.7625 179.1111 -0.8682 0.018 -179.9612 -0.2986 179.847 179.9854 0.131 0.2198 -179.7936 -179.986 0.0006 0.6815 -179.6178 -179.4892 0.2116 -0.4484 179.8715 179.5313 -0.1488 0.152 -179.8346 -179.9938 0.0196 0.1012 179.7811 -179.5993 0.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 12319 LenP2D= 38485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00155 0.00278 0.00513 0.00679 0.00934 0.01097 0.01451 0.01568 0.01701 0.01733 0.01850 0.01952 0.01973 0.02050 0.02071 0.02091 0.02096 0.02103 0.02109 0.02150 0.02174 0.02180 0.02190 0.02205 0.02207 0.02336 0.02915 0.04004 0.04635 0.05557 0.05808 0.05929 0.06839 0.07003 0.07374 0.07489 0.09173 0.11079 0.11648 0.12850 0.13724 0.14918 0.15442 0.15548 0.15937 0.15965 0.15988 0.15999 0.16000 0.16001 0.16005 0.16025 0.16049 0.16075 0.16267 0.16998 0.17759 0.19551 0.20032 0.20601 0.21117 0.21976 0.22005 0.22323 0.22458 0.22717 0.23581 0.24174 0.24705 0.25149 0.25821 0.26342 0.29020 0.31005 0.32877 0.33548 0.33828 0.33914 0.34012 0.34105 0.34113 0.34142 0.34205 0.34361 0.34693 0.34946 0.34971 0.35005 0.35057 0.35149 0.35270 0.35271 0.35279 0.35496 0.36259 0.36442 0.38090 0.39103 0.40614 0.40831 0.41518 0.42312 0.42956 0.44279 0.44694 0.45814 0.45839 0.45949 0.46684 0.46910 0.48607 0.51201 0.56164 RFO step: Lambda=-2.18837711D-08. 1 2 3 0.00150093 0.00000164 0.00000000 0.00000112 0.00000003 0.00000003 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 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 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 3.48779 3.49158 2.68901 2.81065 2.79948 2.79302 2.79145 2.80695 2.59330 2.68771 2.69488 2.90056 2.08871 2.11293 2.09271 2.08909 2.77713 2.69560 2.69761 2.67030 2.07587 2.66873 2.66081 2.06992 2.66852 2.06853 2.66125 2.07199 2.67012 2.06884 2.08734 2.11680 2.08484 2.08681 2.11640 2.08817 2.67380 2.06983 2.06989 2.67372 2.07011 2.06974 1.75138 2.02125 1.97626 1.96713 1.94910 2.01748 2.00794 2.24385 2.16243 2.06357 2.05708 1.94190 1.89563 1.96740 1.88435 1.90473 1.86651 1.84983 1.89148 1.93752 1.96003 1.92517 1.89963 2.17245 2.06365 2.04635 2.11423 2.05700 2.11027 2.26409 1.99427 2.02013 2.10939 2.05292 2.11625 2.11804 2.06094 2.10411 2.10020 2.07837 2.10459 2.12457 2.06660 2.09195 2.09956 2.07996 2.10356 1.91070 1.97165 1.92939 1.88642 1.87836 1.88451 1.91714 1.98171 1.91070 1.88664 1.88357 1.88131 2.09384 2.09145 2.09788 2.08678 2.09305 2.10335 2.09342 2.09243 2.09733 2.08574 2.09363 2.10378 1.08836 -2.11502 -1.08895 2.15461 -1.09360 2.21090 3.07637 -1.09954 0.98576 -1.35058 2.86084 0.79575 2.69900 0.62723 -1.43786 3.04637 -1.13378 0.98009 -0.99387 1.10916 -3.06016 -0.98490 1.12979 -3.05020 3.05051 -1.11799 0.98521 2.61195 -0.54570 -0.71869 2.40684 2.99773 -0.03410 0.04433 -2.98751 -0.08107 3.12420 3.07653 -0.00139 -3.13576 -0.00866 -0.00924 3.11786 3.12581 1.06355 -1.05871 -1.07885 -3.14111 1.01982 0.94394 -1.11832 3.04261 0.65536 -2.59732 -2.52842 0.50208 0.09959 3.13549 -3.00020 0.03570 -3.12561 0.02831 -0.02313 3.13078 -3.06449 0.06977 0.01546 -3.13346 3.01179 -0.11386 -0.02741 3.13012 0.00584 3.14076 -3.12091 0.01402 -0.01887 3.12700 3.13017 -0.00714 0.00204 -3.13882 3.13114 -0.00973 0.00510 -3.12780 3.13053 -0.00237 0.00832 -3.13758 -3.12658 0.01071 0.00741 3.14025 -3.13492 -0.00207 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00005 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00010 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00006 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0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00013 -0.00009 0.00012 0.00009 0.00003 0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00012 -0.00013 -0.00008 -0.00009 -0.00006 0.00002 0.00003 -0.00003 0.00001 0.00002 0.00008 0.00006 -0.00008 -0.00011 0.00005 -0.00001 -0.00007 -0.00006 0.00008 0.00008 -0.00011 0.00007 0.00001 -0.00005 0.00004 0.00014 -0.00009 -0.00005 0.00005 -0.00002 -0.00002 0.00008 -0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00006 -0.00003 -0.00004 0.00007 0.00000 -0.00008 0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00032 -0.00035 0.00047 0.00035 -0.00024 -0.00016 0.00029 0.00032 0.00041 0.00047 0.00051 0.00053 0.00078 0.00082 0.00084 0.00067 0.00063 0.00075 0.00037 0.00033 0.00044 0.00023 0.00026 0.00024 0.00056 0.00059 0.00057 0.00015 0.00025 0.00005 0.00016 -0.00009 -0.00017 0.00001 -0.00007 0.00012 0.00016 0.00002 0.00005 -0.00014 -0.00009 -0.00004 0.00001 0.00028 0.00034 0.00027 0.00033 0.00040 0.00033 0.00028 0.00035 0.00028 0.00005 0.00013 -0.00004 0.00004 -0.00031 -0.00019 -0.00022 -0.00010 0.00019 0.00014 0.00011 0.00006 -0.00002 0.00005 -0.00004 0.00002 0.00015 0.00011 0.00002 -0.00001 0.00003 -0.00003 -0.00003 -0.00008 0.00002 0.00001 -0.00004 -0.00006 -0.00003 0.00000 0.00002 0.00005 0.00006 0.00003 0.00009 0.00006 -0.00001 0.00000 0.00004 0.00006 -0.00005 -0.00002 -0.00008 -0.00005 -0.00008 -0.00004 0.00011 0.00006 0.00004 0.00004 0.00007 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00002 0.00000 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00007 -0.00011 -0.00018 -0.00009 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00015 0.00000 -0.00006 -0.00014 0.00004 0.00001 -0.00011 -0.00005 0.00008 0.00011 -0.00010 0.00007 0.00002 -0.00004 0.00002 0.00011 -0.00008 -0.00004 0.00002 -0.00001 -0.00001 0.00008 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00006 -0.00003 0.00008 0.00000 -0.00007 0.00008 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00029 -0.00030 0.00043 0.00028 -0.00013 0.00002 0.00059 0.00063 0.00074 0.00121 0.00130 0.00133 0.00160 0.00169 0.00172 0.00109 0.00103 0.00116 0.00066 0.00060 0.00073 0.00016 0.00017 0.00016 0.00055 0.00056 0.00056 0.00012 0.00022 -0.00005 0.00005 -0.00011 -0.00017 0.00006 0.00000 0.00015 0.00016 0.00005 0.00006 -0.00014 -0.00009 -0.00004 0.00001 0.00093 0.00100 0.00090 0.00092 0.00099 0.00089 0.00088 0.00095 0.00085 0.00008 0.00015 0.00000 0.00007 -0.00033 -0.00018 -0.00025 -0.00010 0.00018 0.00014 0.00011 0.00007 -0.00005 0.00002 -0.00006 0.00002 0.00017 0.00014 0.00002 -0.00002 0.00003 -0.00002 -0.00003 -0.00008 0.00004 0.00001 -0.00004 -0.00007 -0.00004 0.00000 0.00001 0.00004 0.00006 0.00002 0.00010 0.00006 -0.00002 0.00001 0.00003 0.00006 -0.00005 -0.00001 -0.00009 -0.00005 3.48772 3.49154 2.68912 2.81071 2.79952 2.79306 2.79152 2.80693 2.59326 2.68770 2.69488 2.90055 2.08871 2.11298 2.09269 2.08909 2.77719 2.69558 2.69759 2.67031 2.07587 2.66872 2.66080 2.06993 2.66851 2.06854 2.66126 2.07199 2.67011 2.06885 2.08733 2.11680 2.08486 2.08682 2.11641 2.08818 2.67381 2.06983 2.06989 2.67371 2.07011 2.06974 1.75156 2.02118 1.97615 1.96694 1.94900 2.01745 2.00794 2.24386 2.16241 2.06357 2.05709 1.94205 1.89563 1.96734 1.88421 1.90478 1.86651 1.84971 1.89143 1.93760 1.96014 1.92507 1.89971 2.17247 2.06361 2.04638 2.11435 2.05693 2.11023 2.26411 1.99427 2.02012 2.10947 2.05288 2.11622 2.11806 2.06095 2.10409 2.10024 2.07837 2.10456 2.12457 2.06661 2.09194 2.09958 2.07999 2.10351 1.91064 1.97162 1.92946 1.88643 1.87830 1.88458 1.91713 1.98171 1.91069 1.88666 1.88357 1.88132 2.09382 2.09143 2.09791 2.08677 2.09304 2.10336 2.09340 2.09244 2.09734 2.08574 2.09362 2.10379 1.08807 -2.11532 -1.08852 2.15489 -1.09373 2.21092 3.07696 -1.09891 0.98650 -1.34937 2.86214 0.79708 2.70060 0.62892 -1.43614 3.04746 -1.13274 0.98125 -0.99321 1.10976 -3.05943 -0.98474 1.12996 -3.05003 3.05106 -1.11743 0.98577 2.61207 -0.54548 -0.71874 2.40690 2.99763 -0.03428 0.04439 -2.98751 -0.08092 3.12436 3.07658 -0.00133 -3.13590 -0.00875 -0.00929 3.11786 3.12674 1.06455 -1.05781 -1.07793 -3.14012 1.02071 0.94482 -1.11737 3.04345 0.65544 -2.59718 -2.52842 0.50215 0.09926 3.13531 -3.00045 0.03560 -3.12542 0.02845 -0.02302 3.13085 -3.06454 0.06979 0.01541 -3.13344 3.01196 -0.11373 -0.02740 3.13010 0.00586 3.14074 -3.12093 0.01394 -0.01883 3.12701 3.13013 -0.00721 0.00200 -3.13882 3.13114 -0.00968 0.00516 -3.12778 3.13063 -0.00231 0.00830 -3.13757 -3.12655 0.01076 0.00735 3.14024 -3.13501 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.008930 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.788801e-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 R40 R41 R42 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 9 11 4 7 6 16 17 5 10 9 12 7 22 23 24 25 10 11 14 13 26 15 18 27 19 28 20 29 21 30 31 32 33 34 35 36 19 37 38 21 39 40 1.8457 1.8477 1.423 1.4873 1.4814 1.478 1.4772 1.4854 1.3723 1.4223 1.4261 1.5349 1.1053 1.1181 1.1074 1.1055 1.4696 1.4264 1.4275 1.4131 1.0985 1.4122 1.408 1.0954 1.4121 1.0946 1.4083 1.0964 1.413 1.0948 1.1046 1.1202 1.1032 1.1043 1.1199 1.105 1.4149 1.0953 1.0953 1.4149 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 6 6 16 2 2 5 4 4 9 3 3 3 7 7 22 2 2 2 6 6 24 10 10 11 1 1 5 4 4 8 1 1 8 5 5 18 9 9 19 8 8 20 11 11 21 3 3 3 31 31 32 3 3 3 34 34 35 12 12 19 13 13 18 14 14 21 15 15 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 7 16 17 17 5 10 10 9 12 12 7 22 23 22 23 23 6 24 25 24 25 25 11 14 14 5 13 13 8 26 26 8 15 15 18 27 27 19 28 28 20 29 29 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 18 38 38 21 39 39 20 40 40 100.3469 115.809 113.2315 112.708 111.6751 115.5932 115.0466 128.5629 123.8982 118.2337 117.862 111.263 108.6114 112.7239 107.9653 109.1332 106.9429 105.9872 108.3737 111.0114 112.3016 110.3041 108.8409 124.4723 118.2386 117.2474 121.1366 117.8576 120.9093 129.7228 114.2634 115.7452 120.8593 117.6235 121.2521 121.3549 118.0831 120.5567 120.3328 119.0818 120.584 121.7287 118.4075 119.86 120.2958 119.1729 120.5249 109.4748 112.9672 110.5458 108.0842 107.6223 107.9743 109.8443 113.5438 109.475 108.0967 107.9204 107.7914 119.9682 119.831 120.1997 119.5637 119.9228 120.5131 119.9442 119.8875 120.1683 119.5039 119.9563 120.5379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 7 7 4 4 4 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 2 2 10 10 2 2 5 5 4 4 12 12 4 4 9 9 3 3 3 22 22 22 23 23 23 11 11 14 14 10 10 14 14 10 10 11 11 1 1 5 5 1 1 8 8 5 5 27 27 9 9 28 28 8 8 29 29 11 11 30 30 12 12 37 37 14 14 39 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 9 9 11 11 4 4 7 7 7 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 10 10 10 10 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 5 13 8 15 5 10 6 24 25 7 22 23 7 22 23 31 32 33 31 32 33 34 35 36 34 35 36 9 12 9 12 8 26 8 26 1 13 1 13 18 27 18 27 2 24 25 2 24 25 2 24 25 4 26 4 26 1 15 1 15 20 29 20 29 19 28 19 28 21 30 21 30 19 37 19 37 18 38 18 38 21 39 21 39 20 40 20 40 13 38 13 38 15 40 15 62.3585 -121.1818 -62.3924 123.4499 -62.6589 126.6754 176.2628 -62.9991 56.4797 -77.3824 163.9139 45.5929 154.6412 35.9375 -82.3835 174.5444 -64.9605 56.1549 -56.9446 63.5504 -175.3341 -56.4304 64.7321 -174.7633 174.7812 -64.0563 56.4483 149.6537 -31.2664 -41.178 137.9019 171.7574 -1.9539 2.5397 -171.1716 -4.6449 179.0033 176.272 -0.0798 -179.6658 -0.4961 -0.5296 178.6401 179.0959 60.937 -60.6594 -61.8136 -179.9724 58.4312 54.0838 -64.075 174.3286 37.5496 -148.8157 -144.8676 28.767 5.7061 179.6504 -171.8986 2.0457 -179.0841 1.6219 -1.3255 179.3805 -175.5822 3.9975 0.8861 -179.5343 172.5627 -6.5239 -1.5707 179.3426 0.3345 179.9524 -178.8148 0.8031 -1.0811 179.1641 179.3456 -0.4092 0.1171 -179.8414 179.401 -0.5574 0.292 -179.2098 179.3662 -0.1357 0.4768 -179.77 -179.1397 0.6135 0.4243 179.9232 -179.6174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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4.351958 2.515476 8.337696 6.548846 9.297938 9.711670 8.441144 8.189293 9.582211 9.182703 2.522037 0.000000 5.756153 6.897920 10.506455 5.891051 6.514730 9.198583 8.166591 3.463937 6.482070 4.659017 3.917624 7.554080 7.471086 2.172715 3.438120 10.727043 11.656088 8.424759 8.393758 1.095453 2.181668 9.407038 8.914237 8.090216 8.618332 4.766403 7.838862 7.704590 2.500055 4.350853 11.741982 10.772084 10.043308 11.696310 11.777432 12.587317 9.295698 9.248698 0.000000 4.970723 7.722136 11.235650 6.427326 6.588167 10.072902 8.778457 3.960508 6.012168 5.428359 3.441290 7.716355 6.696147 3.439956 2.177519 11.445270 12.506290 8.268394 7.814816 2.185459 1.095261 10.328785 10.026126 8.610552 8.974304 5.951141 8.318573 6.571010 4.346602 2.515935 12.350854 11.703492 10.628477 12.523155 12.832398 13.330491 9.225305 8.494581 2.521895 0.000000 0.4439707 0.1546263 0.1296098 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 12124 LenP2D= 37710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1223.74691787448 -1223.83786309370 -0.090945219225 -1224.03701106008 -0.199147966381 -1224.05360035491 -0.016589294826 -1224.08759397039 -0.033993615478 -1224.08876419028 -0.001170219891 -1224.08880326124 -0.000039070961 -1224.08882648183 -0.000023220589 -1224.08882935115 -0.000002869327 -1224.08875983442 0.000069516736 -1224.08876432550 -0.000004491086 -1224.08876311349 0.000001212013 -1224.08876456799 -0.000001454498 -1224.08876460234 -0.000000034355 -1224.08876460302 -0.000000000679 -1224.08876460315 -0.000000000126 -1224.08876460311 0.000000000042 -1224.08876460307 0.000000000034 -1224.08876460 18 1.220088905155e+03 -6.329966126992e+03 2.154602440303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. -1.54900066e-03 2.04376095e-01 3.15850379e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009593475 0.006350437 -0.026150925 0.003219725 -0.001080756 0.039206495 -0.005679600 -0.001235365 -0.008977894 0.015920316 -0.017021424 -0.006081585 -0.001630319 0.005110584 0.002078057 0.006482447 -0.010444162 0.002419283 -0.022160026 0.004543506 -0.019614809 -0.015896523 0.000658744 0.005789498 0.001083384 -0.012903429 0.004391061 0.008517541 0.012607603 -0.002407869 0.013937050 0.002893282 0.003995696 -0.006115975 -0.003380705 0.007928995 0.004938109 -0.001374600 -0.007342691 0.004431746 0.006639660 0.005162772 0.002921510 -0.004426806 -0.007658327 -0.004023965 -0.000247746 -0.016302479 -0.003496920 -0.008982755 -0.004918436 -0.006163086 -0.003527106 0.011025367 0.003367189 -0.011299114 -0.006406296 0.002622013 0.007874892 0.011044288 0.011777344 0.000875827 -0.005859944 -0.002137698 -0.005637397 0.000448780 0.001210260 0.011619516 0.009873828 0.000562961 0.006132564 -0.006037673 -0.000344069 -0.004536514 -0.006769072 -0.004392339 0.003967909 0.004748017 -0.002678397 0.005584035 0.001884098 0.003216079 0.002870702 -0.004453321 -0.004955948 0.000751279 0.003601861 -0.001242056 -0.004106580 -0.004402763 -0.006115509 -0.000069555 -0.001667766 0.002870400 0.011629556 0.008720669 0.006314079 -0.000681657 -0.000253118 0.000117621 -0.005189908 0.003737081 -0.004264735 0.010361342 0.010113760 -0.002346442 0.002000494 -0.005086450 -0.001799867 -0.004229599 0.004480135 0.001739085 -0.005996992 -0.002217138 0.003705321 0.003476413 0.004140398 0.006082768 0.000423824 -0.002181586 0.039206495 0.008144432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.11153297676 -1224.11156195069 -0.000028973923 -1224.11169351740 -0.000131566711 -1224.11169601033 -0.000002492928 -1224.11169634318 -0.000000332851 -1224.11169769272 -0.000001349541 -1224.11169809126 -0.000000398539 -1224.11169809640 -0.000000005140 -1224.11169809651 -0.000000000111 -1224.11169809654 -0.000000000032 -1224.11169809653 0.000000000010 -1224.11169810 11 1.218752457105e+03 -6.250035985691e+03 2.115524686561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.087144 -18.777787 -13.992158 -9.964021 -9.942486 -9.942075 -9.937813 -9.928929 -9.926084 -9.920221 -9.915532 -9.914924 -9.913829 -9.913463 -9.911509 -9.911275 -9.910744 -9.910397 -9.909824 -9.909508 -9.905434 -7.688494 -5.711864 -5.707077 -5.697171 -0.951500 -0.836668 -0.799229 -0.784515 -0.731347 -0.720387 -0.695424 -0.682673 -0.681606 -0.651678 -0.636752 -0.623994 -0.587781 -0.573032 -0.547410 -0.546651 -0.527403 -0.519131 -0.504198 -0.468849 -0.453168 -0.440500 -0.432205 -0.423051 -0.415148 -0.413985 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0.21723 1.17440 0.81401 0.75548 0.53259 0.85293 0.90550 0.85088 0.17443 -0.04090 0.21688 1.17440 0.81402 0.75369 0.54960 0.92325 0.83049 0.85385 0.06940 0.21613 0.20328 1.17440 0.81402 0.75526 0.53230 0.90802 0.83647 0.86452 -0.00340 0.15843 0.20661 1.17430 0.81434 0.73431 0.68850 0.94733 0.85153 0.87515 0.22456 0.14708 0.15590 1.17431 0.81435 0.73507 0.68162 0.83194 0.93170 0.90700 0.12582 0.21221 0.19839 1.17440 0.81414 0.75410 0.53187 0.84046 0.92669 0.84121 0.15488 0.06042 0.14680 1.17442 0.81414 0.75636 0.53544 0.83195 0.93886 0.83064 0.10878 0.14386 0.10153 1.17441 0.81414 0.75407 0.53289 0.92115 0.83240 0.85345 0.03443 0.18203 0.14824 1.17442 0.81415 0.75542 0.53121 0.93776 0.82307 0.84242 0.14928 0.12652 0.08299 0.51453 0.26870 0.51007 0.29056 0.51690 0.26699 0.51326 0.25315 0.50949 0.25227 0.51305 0.21896 0.51359 0.22988 0.51573 0.24279 0.51384 0.23170 0.51310 0.26151 0.50825 0.30183 0.51519 0.26022 0.51397 0.25891 0.50909 0.30135 0.51306 0.26454 0.51561 0.25177 0.51519 0.25105 0.51581 0.25382 0.51537 0.25252 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 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.227620 -0.310670 -0.092750 0.280552 0.325433 -0.360555 -0.282920 0.492845 -0.389767 -0.445960 -0.365276 -0.349158 -0.236211 -0.388111 -0.246627 -0.613004 -0.612402 -0.244973 -0.235990 -0.247205 -0.237241 0.216775 0.199368 0.216103 0.233590 0.238242 0.267986 0.256526 0.241473 0.254464 0.225389 0.189917 0.224585 0.227121 0.189560 0.222402 0.232624 0.233764 0.230370 0.232111 0.00000 -4.50077761e-01 -9.39456976e-02 3.55835671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1440 -0.2388 0.9044 1.4777 -111.9088 -120.1167 -133.6395 -0.5892 -0.7450 2.3880 9.9796 1.7716 -11.7512 -0.5892 -0.7450 2.3880 -16.9652 -66.2946 58.2433 -4.7636 30.4886 22.3038 -10.6971 -5.3780 27.7543 34.2673 -7371.3427 -2295.2816 -905.3597 -18.4724 19.7530 -55.7339 -73.3743 43.5015 -126.1711 -1766.9999 -1505.7654 -539.8515 -12.9379 22.9277 -2.8974 0 -1224.1116981 5.538E-9 1.235E-5 7.4195724,1.3171567,-8.7367291,-0.4380216,-0.5539111,1.7754539 C01 [X(C18H19N1O1S1)] -0.4500778 -0.0939457 0.3558357 @ 0.000008143 -0.000029912 0.000019113 -0.000018676 0.000011360 0.000038989 -0.000010471 -0.000011007 -0.000011816 0.000050863 0.000021355 -0.000027715 -0.000005234 -0.000018992 0.000020492 -0.000000293 -0.000010505 -0.000002502 -0.000002292 -0.000016459 -0.000032156 0.000044538 0.000000104 0.000005116 0.000001432 0.000033268 -0.000019397 -0.000039424 -0.000014892 0.000002860 -0.000011112 0.000014427 -0.000013211 0.000007187 0.000005101 -0.000003031 -0.000010172 0.000000038 0.000005425 -0.000013228 -0.000008479 0.000000566 -0.000009620 0.000004495 0.000003107 0.000015754 0.000008742 0.000010926 -0.000006373 -0.000003274 0.000008687 -0.000009268 0.000000293 0.000004178 0.000010034 -0.000001289 -0.000001887 0.000005173 0.000007418 -0.000000891 -0.000000179 -0.000003300 -0.000003529 0.000012451 -0.000000538 -0.000001514 -0.000007498 0.000012212 0.000000910 0.000005601 0.000000856 0.000004921 -0.000015922 -0.000000086 0.000002370 -0.000000851 0.000003238 -0.000005733 -0.000004655 0.000002058 0.000001016 0.000003644 -0.000001838 0.000000959 -0.000001221 -0.000000287 -0.000000123 0.000006607 -0.000001179 -0.000000499 -0.000002542 -0.000004907 -0.000001909 -0.000002904 0.000001294 0.000005627 0.000004355 -0.000006685 -0.000008601 0.000002638 -0.000000475 0.000001845 -0.000006445 0.000008767 -0.000001698 -0.000002944 -0.000004029 -0.000005427 0.000000189 0.000001892 0.000007154 0.000000053 -0.000000775 -0.000000912 0.000001027 0.000000879 0.000001980 0.000001637 0.000001110 -0.000003688 278.26369999999986 AuxInfo=1/0/N:16,17,20,18,21,19,14,12,15,13,6,7,10,8,5,4,11,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40SONC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s2s6;;s1s5;s4s8;s1s8;s5;s9;s8;s11;s3;s3;s12;s13s18;s14;s15s20;s6;s6;s7;s7;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000035890 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:16,17,20,18,21,19,14,12,15,13,6,7,10,8,5,4,11,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40SONC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s2s6;;s1s5;s4s8;s1s8;s5;s9;s8;s11;s3;s3;s12;s13s18;s14;s15s20;s6;s6;s7;s7;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7669.inp" -scrdir="/scratch/" chk=000035890-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 000035890 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000049 0.091737 0.027240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165758e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.6471440928 256 592 256 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.26369999999986 AuxInfo=1/0/N:16,17,20,18,21,19,14,12,15,13,6,7,10,8,5,4,11,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40SONC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s2s6;;s1s5;s4s8;s1s8;s5;s9;s8;s11;s3;s3;s12;s13s18;s14;s15s20;s6;s6;s7;s7;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.519730 0.000000 7.221185 3.749271 0.000000 3.225748 1.422963 4.939682 0.000000 2.853775 2.461147 5.394267 1.485374 0.000000 6.427207 2.413637 1.481420 3.740255 4.385673 0.000000 4.902875 1.487332 2.489935 2.465732 3.048865 1.534912 0.000000 2.855239 3.783475 7.327256 2.573063 3.237987 6.121529 4.887703 0.000000 1.845660 3.745220 6.431733 2.566258 1.422274 5.588921 4.140209 3.347886 0.000000 3.230730 2.358281 5.914782 1.372317 2.575066 4.671854 3.515325 1.469593 3.234281 0.000000 1.847667 4.614974 7.935769 3.236732 3.349308 6.875512 5.474576 1.426448 2.836427 2.562713 0.000000 4.161797 2.857974 5.239159 2.498834 1.426070 4.286002 3.280498 4.476828 2.439739 3.718029 4.662282 0.000000 2.800100 4.886602 7.193520 3.852126 2.466650 6.489130 5.124420 4.609876 1.413064 4.606184 3.907564 2.815016 0.000000 4.156827 4.748434 8.353436 3.741597 4.513653 7.061894 5.995128 1.427513 4.689181 2.486500 2.436615 5.612658 5.864730 0.000000 2.797847 5.994325 9.346540 4.617427 4.626620 8.281329 6.886768 2.473738 3.924032 3.846599 1.412230 5.850927 4.702597 2.813708 0.000000 7.461819 4.417815 1.478004 5.496195 6.127013 2.471117 3.148311 7.618625 7.018489 6.255210 8.203536 6.261318 7.892960 8.615993 9.584932 0.000000 8.579753 4.844045 1.477173 6.127605 6.519142 2.462961 3.772126 8.567585 7.634177 7.127676 9.242802 6.114449 8.288920 9.524185 10.654434 2.445258 0.000000 4.666820 4.241042 6.139733 3.806973 2.471009 5.398833 4.450936 5.488860 2.823974 4.958838 5.386536 1.408038 2.442887 6.631236 6.405928 7.217063 6.903724 0.000000 4.128682 5.089827 7.063425 4.340912 2.856873 6.409317 5.254169 5.549347 2.450775 5.324826 5.081211 2.444360 1.412121 6.745814 5.917103 7.979883 7.960946 1.414916 0.000000 4.661952 6.097886 9.701624 4.986486 5.534063 8.435186 7.306742 2.476989 5.424014 3.796243 2.822217 6.640319 6.431305 1.408271 2.442833 9.935954 10.897786 7.492130 7.406080 0.000000 4.125503 6.630503 10.151459 5.346593 5.583923 8.979666 7.696169 2.865264 5.112674 4.333186 2.450330 6.745320 5.934246 2.444226 1.412966 10.377707 11.416027 7.394767 7.042675 1.414870 0.000000 6.818993 2.636862 2.112211 3.959107 4.420236 1.105295 2.150393 6.410379 5.724890 4.986991 7.191027 3.990863 6.495332 7.302859 8.576309 3.393890 2.534545 5.026009 6.201568 8.670462 9.241744 0.000000 6.798361 2.594057 2.173591 3.969870 4.919712 1.118117 2.175125 6.079060 6.151462 4.613134 7.005538 4.985805 7.193336 6.844091 8.381390 2.679482 2.952308 6.218009 7.224141 8.243691 8.933158 1.786662 0.000000 4.643456 2.115866 2.791684 2.748568 3.464165 2.207350 1.107414 4.811639 4.290194 3.523855 5.312554 4.034580 5.370758 5.944490 6.703544 2.903286 4.233416 5.160987 5.741081 7.212112 7.544362 3.095426 2.570849 0.000000 4.737679 2.147879 2.758430 2.740819 2.738399 2.180756 1.105498 5.231031 3.707035 4.001051 5.583969 2.715973 4.449021 6.458664 6.973001 3.606312 3.941573 3.655773 4.427373 7.692611 7.919351 2.478731 3.097067 1.799780 0.000000 4.213299 2.443449 5.790522 2.080606 3.494473 4.504857 3.619138 2.183773 4.292193 1.098503 3.455146 4.480718 5.667039 2.693479 4.622834 6.016708 6.947617 5.810790 6.314224 4.081402 4.877843 4.886946 4.186805 3.571720 4.357670 0.000000 5.021435 2.509707 4.734652 2.666471 2.168908 3.671402 3.008665 4.864203 3.426062 3.884543 5.325572 1.095357 3.910121 5.864142 6.557605 5.885933 5.446188 2.179579 3.441207 7.008132 7.312896 3.170788 4.324607 3.963299 2.627225 4.417810 0.000000 2.888900 5.847856 8.091532 4.730650 3.449383 7.455784 6.043601 5.084140 2.167622 5.314398 4.110537 3.909536 1.094622 6.293297 4.638937 8.690795 9.229853 3.440318 2.182940 6.660311 5.940786 7.527955 8.149451 6.160446 5.375368 6.397239 5.004531 0.000000 5.024023 4.646888 8.196918 3.925690 4.921579 6.843797 5.977342 2.174681 5.367682 2.665197 3.428675 5.888192 6.589595 1.096449 3.910143 8.464106 9.277417 7.024101 7.336197 2.173245 3.437519 7.049543 6.479784 5.989380 6.578433 2.457243 5.938125 7.134363 0.000000 2.887665 6.728947 9.910118 5.323433 5.096836 8.940032 7.482365 3.456342 4.124752 4.727287 2.167998 6.281541 4.638608 3.908394 1.094784 10.135264 11.241927 6.637389 5.924547 3.440157 2.183208 9.246478 9.133922 7.263015 7.442669 5.572936 7.106965 4.320982 5.004821 0.000000 8.169499 5.417218 2.119702 6.437449 6.929257 3.415824 4.057483 8.578171 7.725835 7.248887 9.064847 6.999562 8.487066 9.627085 10.435537 1.104570 2.670260 7.819990 8.526551 10.923266 11.295668 4.215449 3.733241 3.790200 4.309434 7.067046 6.671968 9.233789 9.520415 10.916283 0.000000 8.062234 4.738653 2.175156 5.902801 6.737827 2.824107 3.711671 7.871829 7.707994 6.489057 8.603140 6.921628 8.687518 8.724059 9.966464 1.120162 2.782414 7.987619 8.811870 10.065413 10.634673 3.720077 2.577995 3.459413 4.388214 6.063093 6.448339 9.508662 8.446608 10.599934 1.800830 0.000000 6.601341 4.088957 2.132181 4.957152 5.611650 2.711847 2.825141 6.907491 6.360833 5.628666 7.398821 5.970487 7.297514 7.951066 8.751296 1.103250 3.404458 6.949540 7.558880 9.218230 9.581214 3.764577 2.919884 2.224006 3.312176 5.451431 5.761693 8.020788 7.892860 9.262421 1.781879 1.798511 0.000000 8.629897 4.847208 2.123440 6.098680 6.320378 2.692967 3.923369 8.615009 7.477868 7.199143 9.274079 5.688686 8.009134 9.574699 10.673330 3.399566 1.104294 6.360599 7.510280 10.935511 11.439266 2.304624 3.344189 4.617841 3.906198 7.111689 4.945219 8.990747 9.340239 11.250814 3.659420 3.806101 4.234909 0.000000 9.195394 5.174326 2.181283 6.546334 7.128013 2.820634 4.301487 8.872267 8.321616 7.405933 9.684180 6.777059 9.080387 9.699212 11.087241 2.794598 1.119949 7.679441 8.792746 11.097696 11.737254 2.881836 2.889387 4.726537 4.693762 7.066360 6.012636 10.046845 9.331848 11.753522 3.118647 2.666910 3.818176 1.800576 0.000000 9.193174 5.767674 2.119314 6.980283 7.278124 3.410645 4.554749 9.422871 8.286829 8.006457 10.006557 6.875104 8.857440 10.439287 11.416662 2.666321 1.105011 7.541436 8.515203 11.795930 12.247203 3.570954 3.929757 4.873606 4.594117 7.865760 6.296910 9.742175 10.242206 11.941723 2.412526 3.101050 3.661744 1.786462 1.797669 0.000000 5.761942 4.874968 6.366817 4.670381 3.458726 5.708309 5.010752 6.458056 3.919250 5.857385 6.435234 2.171776 3.437944 7.531181 7.432683 7.579482 6.913691 1.095306 2.181925 8.409013 8.366340 5.156436 6.573612 5.839106 4.182898 6.628599 2.509805 4.350877 7.842154 7.669839 8.124032 8.351776 7.457109 6.222305 7.695823 7.521137 0.000000 4.974381 6.152615 7.885630 5.436197 3.952183 7.334123 6.240787 6.550263 3.441578 6.403942 5.976872 3.439893 2.176465 7.712222 6.673202 8.831550 8.701503 2.185303 1.095342 8.274677 7.808780 7.075834 8.201002 6.730325 5.344151 7.403121 4.351959 2.515475 8.337696 6.548847 9.297938 9.711671 8.441144 8.189294 9.582211 9.182703 2.522038 0.000000 5.756153 6.897920 10.506454 5.891051 6.514730 9.198583 8.166591 3.463936 6.482069 4.659017 3.917623 7.554080 7.471086 2.172714 3.438120 10.727044 11.656088 8.424759 8.393758 1.095452 2.181668 9.407038 8.914236 8.090215 8.618333 4.766403 7.838862 7.704590 2.500055 4.350852 11.741982 10.772084 10.043307 11.696310 11.777433 12.587317 9.295698 9.248697 0.000000 4.970723 7.722136 11.235650 6.427325 6.588167 10.072903 8.778457 3.960508 6.012167 5.428359 3.441290 7.716355 6.696147 3.439956 2.177519 11.445271 12.506290 8.268394 7.814816 2.185459 1.095260 10.328785 10.026126 8.610551 8.974304 5.951142 8.318574 6.571010 4.346603 2.515935 12.350854 11.703492 10.628476 12.523155 12.832398 13.330491 9.225305 8.494581 2.521895 0.000000 C18H19NOS 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 0 278.26369999999986 AuxInfo=1/0/N:16,17,20,18,21,19,14,12,15,13,6,7,10,8,5,4,11,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40SONC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3;s2s6;;s1s5;s4s8;s1s8;s5;s9;s8;s11;s3;s3;s12;s13s18;s14;s15s20;s6;s6;s7;s7;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4439707 0.1546263 0.1296098 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= 14196 NPrTT= 71373 LenC2= 12124 LenP2D= 37710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1223.79860907693 -1223.87174231319 -0.073133236257 -1224.05079730325 -0.179054990061 -1224.07423111008 -0.023433806833 -1224.10988431882 -0.035653208736 -1224.11144308496 -0.001558766146 -1224.11152711021 -0.000084025251 -1224.11156842099 -0.000041310780 -1224.11157419658 -0.000005775585 -1224.11164119471 -0.000066998136 -1224.11164558271 -0.000004387992 -1224.11164418983 0.000001392876 -1224.11164591604 -0.000001726206 -1224.11164593859 -0.000000022557 -1224.11164593973 -0.000000001136 -1224.11164593984 -0.000000000109 -1224.11164593984 -0.000000000001 -1224.11164593986 -0.000000000024 -1224.11164594 18 1.218752849412e+03 -6.250037069720e+03 2.115525430276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652524 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= 750000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.26D+02 1.18D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.65D+02 1.82D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.58D-01 6.68D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 4.98D-04 1.56D-03. 82 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.99D-08 2.45D-05. 9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 8.33D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.72D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.233 -41.385 242.739 19.517 12.569 156.138 514.929 -87.971 478.039 64.911 44.227 304.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4932.600S Fri May 5 11:15:44 2017 -88.08712 -18.77778 -13.99215 -9.96402 -9.94247 -9.94208 -9.93780 -9.92893 -9.92608 -9.92022 -9.91553 -9.91492 -9.91382 -9.91346 -9.91150 -9.91127 -9.91073 -9.91040 -9.90982 -9.90950 -9.90543 -7.68848 -5.71184 -5.70706 -5.69715 -0.95149 -0.83666 -0.79922 -0.78451 -0.73135 -0.72038 -0.69542 -0.68267 -0.68160 -0.65168 -0.63675 -0.62399 -0.58778 -0.57303 -0.54741 -0.54665 -0.52740 -0.51913 -0.50419 -0.46884 -0.45316 -0.44050 -0.43220 -0.42305 -0.41515 -0.41398 -0.40433 -0.39949 -0.39297 -0.39032 -0.38054 -0.37872 -0.36848 -0.35489 -0.34690 -0.34466 -0.33763 -0.33186 -0.32873 -0.32433 -0.32132 -0.31466 -0.30822 -0.30603 -0.29300 -0.28864 -0.25970 -0.24298 -0.23862 -0.23009 -0.22890 -0.19655 -0.18618 -0.16215 -0.07848 -0.04805 -0.04305 -0.03826 0.00837 0.02555 0.03390 0.04773 0.08210 0.08632 0.10149 0.10484 0.10891 0.11533 0.11634 0.12087 0.12385 0.12630 0.13282 0.13434 0.13885 0.14347 0.14914 0.15180 0.15593 0.16124 0.16221 0.17659 0.18477 0.19282 0.19642 0.20125 0.21109 0.21244 0.21696 0.22036 0.22257 0.22568 0.22984 0.23755 0.24764 0.25718 0.25767 0.26368 0.26813 0.27735 0.28570 0.29200 0.29696 0.30094 0.31232 0.31766 0.31893 0.32862 0.33282 0.33987 0.34704 0.35040 0.35222 0.35644 0.36132 0.36316 0.36489 0.37049 0.37526 0.37732 0.38297 0.38617 0.39058 0.39530 0.40354 0.40621 0.40719 0.42421 0.42521 0.43162 0.43347 0.43983 0.45091 0.45279 0.45661 0.46965 0.49142 0.50022 0.51250 0.52063 0.53452 0.53694 0.54516 0.56114 0.57227 0.58425 0.59398 0.59813 0.60870 0.61869 0.62878 0.63648 0.64287 0.66112 0.68075 0.70214 0.71591 0.73500 0.74514 0.76066 0.78731 0.79403 0.81220 0.82317 0.84598 0.86151 0.87397 0.89624 0.90003 0.91848 0.92203 0.93601 0.94070 0.94592 0.95896 0.97770 0.99271 1.00364 1.00728 1.02153 1.03076 1.03946 1.05594 1.06898 1.07452 1.11194 1.12233 1.12685 1.13126 1.13439 1.13913 1.15324 1.18763 1.20795 1.21494 1.22316 1.25382 1.27056 1.28740 1.30469 1.35704 1.38117 1.46465 1.47009 1.49109 1.76745 5.15003 5.19139 5.26192 7.51009 22.26411 22.41276 22.48887 22.50472 22.55004 22.55883 22.56165 22.57632 22.58351 22.59123 22.63634 22.66046 22.66908 22.67170 22.70063 22.74752 22.77557 22.78689 31.51545 41.56307 191.77227 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 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.227367 -0.310679 -0.092718 0.280488 0.325369 -0.360615 -0.282949 0.492972 -0.389607 -0.445897 -0.364973 -0.349186 -0.236307 -0.388072 -0.246789 -0.612995 -0.612261 -0.244917 -0.235974 -0.247200 -0.237252 0.216808 0.199371 0.216085 0.233580 0.238215 0.268010 0.256556 0.241461 0.254455 0.225392 0.189925 0.224558 0.227082 0.189519 0.222362 0.232599 0.233735 0.230369 0.232113 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 S O N C C C C C C C C C C C C C C C C C C 0.227367 -0.310679 -0.092718 0.280488 0.325369 0.055563 0.166717 0.492972 -0.389607 -0.207683 -0.364973 -0.081176 0.020248 -0.146611 0.007666 0.026881 0.026701 -0.012317 -0.002239 -0.016831 -0.005139 0.00000 -4.53213621e-01 3.29171096e-02 -3.62321253e-01 2.97232673e+02 -4.13854213e+01 2.42739404e+02 1.95174325e+01 1.25687855e+01 1.56138224e+02 -12.8189 -8.7676 -0.0017 0.0004 0.0013 1.5392 4.7508 19.7360 37.8256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8741 19.4713 37.7830 52.1538 81.4418 89.3067 110.0185 126.3463 150.7386 168.9598 203.2932 221.6466 227.4683 244.6790 279.2917 282.5949 294.6163 325.7148 339.4217 359.9183 401.8215 412.3327 422.5924 447.2001 454.6056 467.4194 508.7385 525.5662 541.8203 591.6752 621.6297 649.1991 663.4861 670.5107 728.4209 747.4245 756.5824 766.3624 775.8127 807.0516 819.4461 852.7045 861.7624 887.8102 889.8956 939.8978 952.8795 964.4818 986.6828 995.2179 1014.5440 1027.7275 1029.5461 1033.7612 1034.6426 1044.3155 1060.8408 1070.1049 1089.7514 1096.6742 1123.9583 1126.9617 1139.5274 1164.0935 1171.5721 1172.1450 1181.7145 1229.4768 1238.7997 1255.1814 1256.7230 1265.9920 1289.0365 1328.1291 1347.3839 1369.1923 1377.0871 1388.6069 1414.9618 1419.6858 1420.2909 1443.3632 1460.4153 1460.9103 1464.9503 1467.3768 1475.2139 1476.7154 1485.9654 1490.6859 1561.7066 1563.5776 1594.4543 1594.8193 1634.9736 2850.8697 2860.6982 2884.4558 2985.5496 3020.4524 3029.4554 3035.5971 3061.2956 3079.4063 3087.3144 3112.6473 3124.3798 3131.0649 3136.9250 3142.4913 3150.3855 3154.5398 3166.8242 3168.4154 2.5187 4.5212 5.3351 5.2096 3.7208 2.0999 3.3711 3.5950 4.6006 4.0649 4.7664 1.1101 1.4088 3.1158 3.5554 6.2509 5.0324 5.5828 3.5606 2.9726 3.3251 4.7928 4.8150 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