Gaussian 09 GINC-KIMIK2070 CBGUSER 000189372 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:19,6,7,8,18,13,14,15,16,12,5,10,11,17,9,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29701.inp" -scrdir="/scratch/" chk=000189372.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 18 5 9 10 10 12 5 6 7 8 20 21 22 23 24 25 26 27 28 29 30 11 12 31 13 14 32 15 33 16 34 17 35 17 36 19 37 38 39 40 41 1.3716 1.4654 1.4702 1.4078 1.4079 1.3542 1.3916 1.5656 1.541 1.5355 1.5342 1.1133 1.1151 1.095 1.0963 1.0943 1.0938 1.096 1.0971 1.096 1.0947 1.0973 1.4587 1.4036 1.0774 1.4105 1.4015 1.0749 1.3875 1.0909 1.3982 1.0912 1.413 1.0877 1.4009 1.0841 1.5155 1.1032 1.1035 1.0958 1.0995 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 17 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 11 2 2 3 9 9 13 3 3 9 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 1 1 1 19 19 37 18 18 18 39 39 40 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 10 10 12 6 7 8 7 8 8 4 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 3 31 31 13 14 14 9 32 32 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 19 37 38 37 38 38 39 40 41 40 41 41 118.325 126.8432 126.1792 106.9272 106.5334 106.7647 110.4594 110.2069 109.538 109.7375 110.0753 113.9566 108.7318 108.9233 109.4697 108.947 106.5506 111.9454 110.8748 112.0912 106.8264 107.8726 106.9479 112.1479 111.1335 111.6596 107.2135 107.7949 106.6102 111.8776 111.4397 111.4563 107.5678 107.0245 107.2181 124.6085 105.8299 129.5524 110.4771 123.7111 125.8072 120.3147 119.8791 119.7905 110.2312 121.6496 128.1155 120.4642 119.5398 119.9923 120.7389 119.6743 119.5867 118.8147 121.8758 119.3068 118.5328 119.7043 121.7622 112.7764 125.57 121.6534 103.0411 108.3315 108.3935 112.906 112.8701 110.8287 111.4317 111.2427 111.3124 108.0856 108.1363 106.4228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 17 17 17 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 1 1 1 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 16 19 37 38 4 20 21 4 20 21 11 12 11 12 3 31 3 31 2 31 9 32 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 3 32 3 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 1 16 1 16 1 15 1 15 39 40 41 39 40 41 39 40 41 -178.3654 1.8002 179.0152 -61.1416 59.1849 -95.7164 141.8857 26.1492 81.3586 -41.0393 -156.7758 -3.2147 177.8031 179.2529 0.2707 -177.9101 2.8287 -0.3566 -179.6178 0.2891 179.5313 -0.1126 -179.4675 177.6601 -60.3478 55.8076 -63.3156 58.6765 174.8319 58.5353 -179.4726 -63.3171 -61.0171 179.7955 60.3573 179.3615 60.1741 -59.264 58.4119 -60.7755 179.7863 -55.0625 -175.0547 66.0466 62.2641 -57.728 -176.6267 -176.991 63.0168 -55.8819 55.0725 175.545 -64.7169 -62.2244 58.248 177.9862 177.1508 -62.3768 57.3614 -67.5003 113.9439 111.2298 -67.326 -0.1032 179.1989 -179.0168 0.2853 -179.4537 -0.1532 -0.8966 178.4039 179.3324 -0.5517 0.769 -179.1151 0.4748 179.8738 -178.8225 0.5765 -0.2246 -179.9293 179.6595 -0.0451 -179.7651 0.0766 0.8201 -179.3382 179.6181 -0.2025 -0.6836 179.4958 -179.828 -59.1375 59.369 63.5342 -175.7753 -57.2688 -63.1338 57.5567 176.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11104 LenP2D= 35604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00244 0.00267 0.00320 0.00451 0.00550 0.00688 0.00826 0.01449 0.01692 0.01856 0.01903 0.01961 0.02002 0.02031 0.02068 0.02071 0.02084 0.02091 0.02099 0.02145 0.02359 0.04424 0.04589 0.04672 0.04908 0.05281 0.05350 0.05364 0.05414 0.05447 0.05459 0.05497 0.05567 0.05570 0.05632 0.05772 0.05816 0.05989 0.10020 0.10928 0.13156 0.13479 0.14163 0.14691 0.15229 0.15538 0.15953 0.15987 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16015 0.16040 0.16074 0.16122 0.16124 0.21610 0.22019 0.22500 0.22952 0.23530 0.23816 0.24156 0.24361 0.25110 0.25394 0.26043 0.26960 0.28430 0.28746 0.28969 0.30263 0.30967 0.32251 0.32592 0.33238 0.33318 0.33746 0.33797 0.34018 0.34084 0.34094 0.34115 0.34154 0.34194 0.34262 0.34300 0.34362 0.34658 0.34717 0.34954 0.35172 0.35495 0.35672 0.36282 0.36657 0.37528 0.38206 0.39172 0.40788 0.41572 0.42155 0.43220 0.44762 0.45358 0.45676 0.46408 0.48733 0.51103 0.52621 RFO step: Lambda=-1.41776854D-07. 1 2 0.00106431 0.00000055 0.00000036 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.64942 2.79169 2.79066 2.67867 2.63740 2.54658 2.64676 2.95897 2.93496 2.92856 2.92770 2.09225 2.08366 2.09131 2.08877 2.09227 2.09265 2.08955 2.08716 2.08943 2.08993 2.08751 2.78771 2.65345 2.05504 2.69549 2.68156 2.05618 2.65498 2.07145 2.66794 2.07068 2.68047 2.06788 2.67925 2.06707 2.88403 2.09690 2.09670 2.08847 2.08486 2.08500 2.05678 2.23506 2.18032 1.86212 1.83027 1.85484 1.93999 1.93057 1.90900 1.91371 1.91476 2.02135 1.87952 1.89015 1.89934 1.89050 1.87836 1.94333 1.92534 1.94598 1.88028 1.88698 1.87939 1.94530 1.92109 1.94600 1.87988 1.88984 1.87922 1.94485 1.92132 1.94216 1.88737 1.88202 1.88402 2.19624 1.83016 2.25613 1.95929 2.13722 2.18663 2.13720 2.09084 2.05399 1.94290 2.11677 2.22220 2.11668 2.08974 2.07565 2.12483 2.07491 2.08339 2.09596 2.11717 2.06984 2.08566 2.08180 2.11568 2.01599 2.17810 2.08908 1.86369 1.90933 1.90886 1.94264 1.94330 1.89557 1.92186 1.93110 1.93130 1.89414 1.89386 1.89059 -3.11697 0.01828 3.12547 -1.05346 1.02069 -1.61458 2.53862 0.51207 1.39712 -0.73286 -2.75942 -0.15337 3.02410 3.09932 -0.00639 -3.03278 0.11839 0.00214 -3.12988 0.00310 3.13480 -0.00740 -3.09764 3.09448 -1.06929 0.96802 -1.11317 1.00625 3.04356 1.01842 3.13784 -1.10804 -1.06941 3.12705 1.03972 3.11801 1.03129 -1.05604 1.01768 -1.06904 3.12680 -1.00162 -3.08631 1.11255 1.04113 -1.04357 -3.12789 3.14083 1.05613 -1.02820 0.99504 3.08898 -1.10619 -1.04500 1.04895 3.13696 3.14135 -1.04789 1.04012 -0.86587 2.32852 2.23092 -0.85787 0.00865 3.09506 -3.09536 -0.00895 -3.10698 -0.01683 -0.01713 3.07302 3.09787 -0.05480 0.00659 3.13710 0.01213 3.13090 -3.07843 0.04034 0.00885 3.14056 -3.12162 0.01010 3.13941 0.00381 0.02003 -3.11557 3.13408 -0.01410 0.00256 3.13757 3.14038 -1.04890 1.04670 1.05758 -3.13170 -1.03610 -1.06019 1.03371 3.12931 0.00007 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00006 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 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 0.00002 0.00001 0.00002 0.00001 0.00001 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-0.00040 -0.00046 -0.00048 -0.00040 -0.00045 -0.00047 0.00145 0.00112 0.00106 0.00072 0.00056 0.00006 0.00090 0.00039 -0.00003 0.00010 0.00031 0.00043 -0.00010 -0.00001 -0.00042 -0.00033 -0.00004 0.00007 -0.00017 -0.00006 0.00026 0.00007 0.00018 -0.00002 0.00005 -0.00012 -0.00005 -0.00023 -0.00018 0.00001 0.00002 0.00021 0.00021 0.00008 0.00030 0.00023 0.00011 0.00032 0.00019 0.00006 0.00028 0.00008 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00010 0.00004 0.00005 0.00006 0.00008 -0.00002 0.00003 -0.00003 -0.00006 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00005 -0.00005 -0.00010 -0.00005 -0.00001 -0.00005 -0.00005 -0.00004 -0.00003 -0.00001 -0.00007 0.00000 -0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00006 -0.00009 0.00010 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00013 -0.00003 -0.00008 -0.00004 0.00008 -0.00015 -0.00004 -0.00001 0.00002 0.00011 -0.00005 -0.00002 -0.00001 0.00006 0.00001 0.00002 -0.00006 -0.00007 -0.00003 0.00003 0.00007 0.00007 -0.00002 -0.00008 0.00003 0.00001 0.00004 0.00003 -0.00012 0.00002 0.00010 0.00001 -0.00008 0.00007 -0.00009 0.00009 0.00002 -0.00003 0.00006 -0.00007 -0.00004 0.00007 -0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00010 0.00007 -0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00017 0.00002 0.00004 -0.00001 -0.00001 0.00013 -0.00008 0.00008 0.00001 0.00005 -0.00002 0.00018 0.00026 0.00023 0.00135 0.00142 0.00140 0.00040 0.00045 -0.00060 -0.00054 -0.00103 -0.00062 -0.00006 0.00035 0.00064 0.00022 -0.00100 -0.00018 -0.00045 -0.00060 -0.00046 -0.00047 -0.00062 -0.00048 -0.00040 -0.00055 -0.00042 -0.00020 -0.00023 -0.00023 -0.00022 -0.00025 -0.00025 -0.00011 -0.00013 -0.00014 -0.00015 -0.00010 -0.00011 -0.00016 -0.00011 -0.00013 -0.00030 -0.00025 -0.00027 -0.00017 -0.00023 -0.00023 -0.00017 -0.00023 -0.00023 -0.00007 -0.00012 -0.00012 0.00125 0.00086 0.00118 0.00079 0.00096 0.00009 0.00103 0.00015 -0.00009 0.00008 0.00029 0.00047 -0.00003 0.00005 -0.00039 -0.00032 -0.00004 0.00011 -0.00022 -0.00007 0.00025 0.00008 0.00018 0.00001 0.00004 -0.00011 -0.00011 -0.00026 -0.00015 0.00001 0.00002 0.00019 0.00011 0.00000 0.00020 0.00009 -0.00002 0.00018 0.00014 0.00003 0.00023 2.64950 2.79170 2.79066 2.67867 2.63738 2.54656 2.64687 2.95901 2.93501 2.92862 2.92778 2.09223 2.08369 2.09127 2.08872 2.09224 2.09263 2.08950 2.08712 2.08940 2.08988 2.08746 2.78761 2.65340 2.05504 2.69544 2.68150 2.05613 2.65495 2.07144 2.66786 2.07068 2.68041 2.06788 2.67924 2.06705 2.88403 2.09690 2.09670 2.08850 2.08481 2.08495 2.05669 2.23516 2.18032 1.86212 1.83026 1.85482 1.94003 1.93070 1.90898 1.91363 1.91472 2.02143 1.87937 1.89010 1.89933 1.89052 1.87847 1.94328 1.92532 1.94597 1.88033 1.88699 1.87942 1.94525 1.92103 1.94597 1.87990 1.88991 1.87929 1.94483 1.92124 1.94219 1.88738 1.88206 1.88404 2.19612 1.83019 2.25623 1.95930 2.13714 2.18669 2.13711 2.09092 2.05402 1.94286 2.11683 2.22213 2.11664 2.08980 2.07563 2.12485 2.07493 2.08335 2.09600 2.11707 2.06991 2.08565 2.08176 2.11573 2.01596 2.17815 2.08906 1.86373 1.90933 1.90886 1.94265 1.94331 1.89552 1.92169 1.93111 1.93134 1.89413 1.89385 1.89072 -3.11706 0.01836 3.12549 -1.05342 1.02067 -1.61440 2.53888 0.51230 1.39847 -0.73144 -2.75802 -0.15298 3.02455 3.09872 -0.00693 -3.03381 0.11777 0.00208 -3.12953 0.00374 3.13501 -0.00840 -3.09783 3.09404 -1.06989 0.96756 -1.11363 1.00563 3.04307 1.01802 3.13728 -1.10846 -1.06961 3.12682 1.03948 3.11779 1.03104 -1.05630 1.01757 -1.06918 3.12667 -1.00176 -3.08641 1.11243 1.04097 -1.04368 -3.12802 3.14052 1.05588 -1.02847 0.99486 3.08876 -1.10642 -1.04517 1.04872 3.13673 3.14128 -1.04801 1.04000 -0.86461 2.32939 2.23210 -0.85708 0.00962 3.09515 -3.09434 -0.00880 -3.10708 -0.01675 -0.01684 3.07349 3.09784 -0.05475 0.00619 3.13678 0.01209 3.13101 -3.07865 0.04027 0.00909 3.14064 -3.12144 0.01010 3.13945 0.00370 0.01992 -3.11583 3.13393 -0.01409 0.00258 3.13775 3.14049 -1.04890 1.04690 1.05767 -3.13172 -1.03593 -1.06005 1.03374 3.12954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.005324 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.402043e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 18 5 9 10 10 12 5 6 7 8 20 21 22 23 24 25 26 27 28 29 30 11 12 31 13 14 32 15 33 16 34 17 35 17 36 19 37 38 39 40 41 1.402 1.4773 1.4768 1.4175 1.3957 1.3476 1.4006 1.5658 1.5531 1.5497 1.5493 1.1072 1.1026 1.1067 1.1053 1.1072 1.1074 1.1057 1.1045 1.1057 1.1059 1.1047 1.4752 1.4041 1.0875 1.4264 1.419 1.0881 1.405 1.0962 1.4118 1.0958 1.4184 1.0943 1.4178 1.0938 1.5262 1.1096 1.1095 1.1052 1.1033 1.1033 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 17 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 2 11 2 2 3 9 9 13 3 3 9 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 1 1 1 19 19 37 18 18 18 39 39 40 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 10 10 12 6 7 8 7 8 8 4 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 3 31 31 13 14 14 9 32 32 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 19 37 38 37 38 38 39 40 41 40 41 41 117.8447 128.0595 124.9233 106.6917 104.8665 106.2745 111.1531 110.6136 109.3779 109.6474 109.7075 115.8146 107.6888 108.2974 108.8241 108.3175 107.6223 111.3444 110.3139 111.4967 107.7319 108.116 107.6813 111.4576 110.0706 111.4976 107.709 108.2796 107.6715 111.4319 110.0836 111.2777 108.1383 107.8319 107.9461 125.8353 104.8605 129.2668 112.2593 122.4537 125.2844 122.4527 119.7962 117.685 111.3198 121.2819 127.3227 121.2769 119.7331 118.9258 121.7441 118.8835 119.3694 120.0894 121.3049 118.5931 119.4997 119.2784 121.2194 115.5079 124.7959 119.6953 106.7814 109.3968 109.3698 111.3051 111.3431 108.6079 110.1147 110.6436 110.6551 108.5263 108.5101 108.3229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 18 18 17 17 17 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 1 1 1 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 17 17 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 15 16 19 37 38 4 20 21 4 20 21 11 12 11 12 3 31 3 31 2 31 9 32 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 3 32 3 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 1 16 1 16 1 15 1 15 39 40 41 39 40 41 39 40 -178.5894 1.0474 179.0764 -60.359 58.4813 -92.5087 145.4525 29.3394 80.0491 -41.9898 -158.1029 -8.7877 173.2682 177.578 -0.3662 -173.7655 6.7832 0.1225 -179.3288 0.1778 179.6105 -0.4238 -177.482 177.3008 -61.2659 55.4635 -63.7797 57.6536 174.383 58.3514 179.7848 -63.4859 -61.2729 179.1668 59.5713 178.649 59.0887 -60.5068 58.3085 -61.2518 179.1527 -57.3884 -176.8327 63.7443 59.6523 -59.792 -179.215 179.9561 60.5118 -58.9112 57.0114 176.9857 -63.3802 -59.8741 60.1003 179.7343 179.9861 -60.0395 59.5945 -49.6106 133.4145 127.8224 -49.1525 0.4959 177.3341 -177.3513 -0.513 -178.017 -0.9644 -0.9815 176.0711 177.4949 -3.1399 0.3774 179.7427 0.6949 179.3873 -176.381 2.3114 0.5069 179.9409 -178.8554 0.5786 179.8752 0.2185 1.1477 -178.5091 179.5693 -0.808 0.1466 179.7693 179.9307 -60.0974 59.9716 60.5947 -179.4334 -59.3644 -60.7444 59.2275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,13,14,15,16,12,5,10,11,17,9,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.507976 0.000000 7.839293 2.269347 0.000000 6.915580 2.545934 4.489753 0.000000 6.460937 1.470207 3.685984 1.565586 0.000000 7.213874 3.839307 5.923681 1.540975 2.493473 0.000000 8.328670 3.069977 4.396337 1.535459 2.547395 2.512934 0.000000 6.112555 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6.861895 6.071854 4.716146 4.489556 2.355390 1.802229 0.000000 3.384496 9.831209 10.908905 10.151582 9.907494 10.446765 11.500868 9.067658 8.782107 11.009884 7.344606 9.560823 7.023982 6.443643 5.767855 5.034245 4.599891 2.170410 1.105173 10.839731 9.081482 9.625694 10.821482 11.309640 12.320446 11.836886 11.525346 8.077744 9.460933 9.036971 11.983322 9.340247 7.923897 7.000343 5.837795 4.531325 2.534862 2.536339 0.000000 2.663412 9.284250 10.414877 9.847836 9.356977 10.107966 11.263169 8.983599 8.261405 10.479476 6.804682 9.080884 6.214458 6.177778 4.873145 4.818807 3.993884 2.175681 1.103261 10.183797 8.446716 9.234981 10.639311 10.847787 11.965724 11.738549 11.318768 7.960398 9.546729 8.993495 11.440666 8.895618 6.972994 6.933421 4.709872 4.663763 3.105419 2.533690 1.792604 0.000000 2.662574 9.152105 10.544857 9.239522 8.996026 9.316334 10.684720 8.300466 8.287580 10.437073 6.818687 9.273662 6.235157 6.186687 4.890638 4.825799 4.002215 2.175884 1.103337 9.854655 8.072460 8.397846 9.704520 10.118354 11.427754 11.021913 10.862783 7.233406 8.702716 8.468171 11.332720 9.248128 7.012610 6.936483 4.737163 4.663959 2.534249 3.105818 1.792483 1.788822 0.000000 0.6661686 0.1817199 0.1579647 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= 225 225 226 227 227 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 12561 NPrTT= 63300 LenC2= 11006 LenP2D= 35129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.87D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.157246657230 -806.255348029554 -0.098101372324 -806.466439726606 -0.211091697052 -805.971594486876 0.494845239730 -806.471251289240 -0.499656802364 -806.527501678623 -0.056250389383 -806.527908238233 -0.000406559609 -806.527974277717 -0.000066039484 -806.527979618048 -0.000005340331 -806.528309623370 -0.000330005322 -806.528310067412 -0.000000444043 -806.528310018311 0.000000049101 -806.528310242593 -0.000000224282 -806.528310262555 -0.000000019962 -806.528310263759 -0.000000001204 -806.528310263925 -0.000000000166 -806.528310263914 0.000000000011 -806.528310264 17 8.030654916589e+02 -4.719009514825e+03 1.687622239904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23124276e+00 1.73327001e+00 -3.78777191e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011773816 0.002499377 -0.004653122 -0.008348876 -0.005064500 -0.001133396 -0.013934715 0.000300821 -0.000160708 0.000064063 -0.001389052 -0.006067794 0.002042990 0.003167501 -0.005203337 0.000383707 0.002106161 0.000809958 -0.001062444 -0.000739791 0.005163108 0.002659003 -0.001881132 0.002893832 -0.007241308 -0.007015376 0.004850442 0.021088455 -0.007293504 0.003659401 -0.007325057 -0.001781148 0.000966678 -0.005360946 0.013107852 -0.006301869 -0.004536873 -0.000209577 -0.005949481 -0.000043798 -0.001061227 0.006242602 0.000406671 0.000227236 0.000429383 0.002959593 0.000328360 0.003980987 -0.003127690 -0.002388368 -0.011484521 -0.000095606 -0.001770000 -0.009564831 0.008452873 0.002252119 0.000187575 0.001507536 -0.000036462 0.003846540 -0.004680229 -0.001153413 0.004789028 0.006978376 -0.001114711 -0.003407095 -0.001085136 0.004754827 0.004177062 -0.006004129 -0.001743987 -0.005585846 -0.005779399 -0.001005196 -0.006620355 0.000458796 0.006470576 0.002248820 0.000204893 -0.004149268 0.002886565 0.004954143 0.000268324 -0.003515400 -0.002416887 0.006941969 0.002604114 -0.001114425 -0.003884677 0.002956069 -0.005823278 0.001972519 -0.001957885 0.004995022 -0.006362488 0.003864161 -0.002203844 -0.001662206 -0.002108078 -0.001959051 0.000347219 0.001891377 0.002844073 0.000040894 -0.002955016 0.004311937 0.002218283 0.004442159 0.001958794 0.002687754 0.004494720 0.002469974 0.000437608 0.004690479 0.004557482 0.002097805 0.004018660 -0.000481303 -0.003771005 0.001010403 -0.002447203 0.003249885 -0.000435386 0.021088455 0.004779074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.536591692793 -806.536599480558 -0.000007787765 -806.536599372023 0.000000108535 -806.536599519195 -0.000000147172 -806.536599523931 -0.000000004737 -806.536599525131 -0.000000001200 -806.536599525256 -0.000000000125 -806.536599525279 -0.000000000023 -806.536599525 8 8.024405778605e+02 -4.680130264971e+03 1.668520547628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793032 -14.051387 -13.975914 -9.967833 -9.960635 -9.942068 -9.938524 -9.931602 -9.923847 -9.920016 -9.912845 -9.911400 -9.910973 -9.907710 -9.902913 -9.897337 -9.890251 -9.885260 -9.881229 -0.968960 -0.926424 -0.807525 -0.782572 -0.743812 -0.717777 -0.691510 -0.682728 -0.648562 -0.634562 -0.620442 -0.617291 -0.585486 -0.558844 -0.541613 -0.527975 -0.512587 -0.497240 -0.481819 -0.462985 -0.433644 -0.430242 -0.427184 -0.418279 -0.407592 -0.399372 -0.394116 -0.380330 -0.374056 -0.366945 -0.362473 -0.356139 -0.353710 -0.352631 -0.349269 -0.339470 -0.333940 -0.326647 -0.322394 -0.321136 -0.316593 -0.298593 -0.289806 -0.288595 -0.281954 -0.279342 -0.233419 -0.228876 -0.212507 -0.202283 -0.179561 -0.044062 -0.043258 -0.002478 0.030460 0.051076 0.068573 0.079305 0.086629 0.090668 0.095506 0.097259 0.105646 0.108151 0.113731 0.122514 0.125599 0.131775 0.138174 0.143996 0.145714 0.154280 0.157911 0.158548 0.159948 0.162422 0.164613 0.166416 0.174767 0.179497 0.180465 0.181177 0.195240 0.195873 0.201773 0.207656 0.214824 0.222082 0.226242 0.230463 0.248535 0.255314 0.260870 0.265421 0.268280 0.273679 0.275779 0.286078 0.290780 0.295008 0.301219 0.302932 0.308195 0.313506 0.321916 0.332424 0.335995 0.340306 0.344155 0.356011 0.359549 0.366803 0.369035 0.373435 0.382835 0.388197 0.390917 0.397592 0.401794 0.407920 0.416441 0.424536 0.435601 0.439846 0.447306 0.454001 0.462242 0.466445 0.491253 0.496813 0.502933 0.508078 0.519065 0.530441 0.536959 0.546378 0.553813 0.573962 0.589291 0.601075 0.622177 0.637726 0.650653 0.666116 0.672255 0.683442 0.725518 0.736852 0.752773 0.778208 0.804593 0.813649 0.832364 0.838089 0.857647 0.863204 0.908005 0.910490 0.919508 0.935081 0.947894 0.956217 0.967085 0.984632 1.000947 1.011542 1.028594 1.043174 1.053014 1.061207 1.066924 1.074344 1.081594 1.091877 1.099490 1.108346 1.130654 1.139959 1.153115 1.163298 1.166371 1.214732 1.230077 1.240652 1.247218 1.269337 1.280199 1.282990 1.302108 1.311611 1.365170 1.399717 1.482126 1.509187 1.528713 1.797103 22.300349 22.477096 22.485057 22.494541 22.505179 22.571011 22.586241 22.621926 22.626484 22.637903 22.642495 22.651677 22.675062 22.701783 22.720023 22.782345 31.500066 31.551223 41.563580 29.116075 22.045197 22.047657 15.956946 15.959608 15.957454 15.954775 15.954705 15.961118 15.954414 15.954573 15.954518 15.954357 15.954346 15.954292 15.956349 15.956565 15.956399 15.956327 2.526271 1.795578 1.898833 1.538815 1.488668 1.595335 1.614840 1.600093 1.722269 1.611429 1.376095 1.342088 1.509975 1.548761 1.548595 1.554559 1.529518 1.219965 1.544093 1.308915 1.035517 1.310666 1.258861 1.144647 1.195397 1.283778 1.217498 1.191913 1.169064 1.165993 1.245494 1.310924 1.290621 1.297392 1.250347 1.133050 1.339449 1.241839 1.076570 1.066700 1.474901 1.299889 1.284634 1.286679 2.013462 1.453416 1.199495 1.607256 1.626022 1.846316 1.522129 1.375954 1.648580 1.833301 1.726753 2.000031 1.105943 1.229349 1.172164 1.656477 1.477296 1.138082 1.182372 1.209228 1.227128 1.169872 1.129798 1.283774 1.253826 1.350662 1.292262 1.043899 1.229873 1.201589 1.059144 1.279640 1.110374 1.462133 1.097294 1.123714 1.147880 1.380837 1.463430 1.437285 1.369534 1.220129 1.423947 1.467164 1.524758 1.657246 1.650267 1.383117 1.267754 1.373000 1.246213 1.267925 1.548435 1.277086 1.614502 1.468500 1.824628 1.499952 1.501349 1.622707 1.808082 1.644745 1.571023 1.729954 1.413932 1.857187 1.784318 1.750760 1.883499 1.533106 1.191179 1.994061 1.775260 2.151164 2.104481 2.243912 1.973210 1.905016 2.414891 1.671112 1.998725 2.228638 2.246615 2.270480 2.383189 2.592468 2.302333 2.064871 2.160235 1.959042 2.141980 1.997191 2.093918 2.282805 2.382460 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H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13234 0.85934 0.94525 0.90849 0.98642 1.29064 1.15005 0.18560 0.45772 0.35007 1.15925 0.83095 0.83064 0.72207 0.98005 1.02048 1.07016 0.05429 0.22082 0.29305 1.15986 0.83028 0.89206 0.76559 0.97514 0.98676 0.93364 0.06101 0.23242 0.25251 1.17442 0.81407 0.73001 0.45634 0.86173 0.83503 0.85410 -0.02285 0.00065 -0.00904 1.17433 0.81412 0.73064 0.67859 0.96725 0.80227 0.86341 0.23201 0.05458 0.12679 1.17427 0.81427 0.72425 0.70529 0.91855 0.88911 0.89197 0.22993 0.18014 0.17915 1.17426 0.81427 0.72358 0.70966 0.87074 0.92467 0.90933 0.14771 0.24009 0.20996 1.17425 0.81427 0.72337 0.71169 0.88909 0.92020 0.89682 0.15960 0.21966 0.19353 1.17430 0.81404 0.75438 0.35239 0.85089 0.87878 0.86778 -0.13385 0.04797 0.13990 1.17436 0.81426 0.77517 0.42878 0.90599 0.83703 0.84432 0.12266 0.16140 0.19835 1.17430 0.81394 0.74978 0.43456 0.89292 0.81020 0.91599 -0.10641 0.21406 -0.27517 1.17434 0.81414 0.75445 0.54368 0.84724 0.89432 0.86956 0.11662 0.22059 0.23131 1.17439 0.81399 0.75085 0.55248 0.91669 0.77197 0.92205 0.11574 0.24590 0.10523 1.17440 0.81395 0.75018 0.58452 0.90626 0.76226 0.93817 0.08336 0.22826 0.17095 1.17434 0.81409 0.74802 0.55341 0.90745 0.79062 0.93126 0.06215 0.24062 0.16321 1.17431 0.81412 0.74517 0.53259 0.92297 0.80650 0.90922 0.08591 0.27711 0.09246 1.17447 0.81404 0.77618 0.30975 0.77758 0.80354 0.94868 -0.04519 0.18496 -0.08367 1.17442 0.81422 0.74775 0.60889 0.80280 0.95825 0.81866 0.04401 0.17207 0.10302 1.17422 0.81433 0.72521 0.69092 0.87302 0.93363 0.91275 0.13944 0.23117 0.18986 0.51331 0.26536 0.51475 0.24813 0.51065 0.27458 0.51001 0.27122 0.51077 0.28061 0.51102 0.28821 0.51039 0.27161 0.51113 0.24311 0.51039 0.27074 0.51066 0.28098 0.51081 0.25666 0.51385 0.22421 0.51533 0.22132 0.51636 0.24077 0.51475 0.24033 0.51195 0.23691 0.51623 0.23884 0.51473 0.27737 0.51456 0.27570 0.50756 0.28443 0.50833 0.25868 0.50840 0.25975 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.265928 -0.181776 -0.089261 0.305539 -0.443991 -0.706934 -0.724265 -0.702478 0.253417 -0.262307 0.375827 -0.466265 -0.369289 -0.412319 -0.385169 -0.360372 0.339669 -0.244083 -0.684534 0.221324 0.237116 0.214766 0.218769 0.208626 0.200779 0.217995 0.245752 0.218877 0.208365 0.232524 0.261944 0.263347 0.242866 0.244917 0.251142 0.244926 0.207896 0.209737 0.208013 0.232985 0.231848 0.00000 1.08582421e+00 1.53675605e+00 -4.04124556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7599 3.9060 -1.0272 4.8918 -101.9349 -123.4380 -113.8133 -10.8541 15.7203 4.0327 11.1271 -10.3760 -0.7512 -10.8541 15.7203 4.0327 86.0906 -41.8160 -27.3476 17.3814 29.1646 -6.7415 8.4654 -20.3486 -11.4995 -16.7675 -6359.6704 -1731.6046 -748.8298 92.1826 470.7929 36.8518 191.9563 247.4945 169.8145 -1566.9958 -1355.2208 -429.1883 127.9331 107.9754 9.9125 0 -806.5365995 7.922E-9 2.772E-5 8.2727584,-7.7142674,-0.558491,-8.0697607,11.6876862,2.9982057 C01 [X(C16H22N2O1)] 1.0858242 1.536756 -0.4041246 @ 0.000053951 0.000013735 -0.000019571 -0.000025434 0.000051224 0.000007967 -0.000065709 -0.000080374 -0.000075921 -0.000010120 -0.000024302 -0.000021486 -0.000013301 -0.000002976 -0.000028427 0.000004113 0.000045937 -0.000012056 -0.000050435 0.000017523 0.000041773 0.000035316 0.000019683 0.000052896 0.000068505 -0.000085751 0.000001309 0.000026727 0.000013349 0.000031948 0.000005607 -0.000025000 -0.000004159 0.000049073 0.000084830 0.000059866 -0.000038649 -0.000004642 0.000005367 -0.000001094 0.000014043 -0.000036270 0.000041716 -0.000000647 0.000030674 -0.000001968 -0.000007155 0.000002676 -0.000091220 -0.000021256 0.000034658 -0.000004361 -0.000002607 -0.000020690 -0.000001145 0.000003729 -0.000052244 -0.000002614 -0.000012392 0.000015078 0.000026632 -0.000009108 -0.000011135 -0.000017912 -0.000006573 0.000011934 0.000003070 -0.000024343 -0.000007878 0.000014251 -0.000000065 0.000015873 0.000020465 0.000007798 0.000007536 0.000012554 -0.000019628 -0.000017107 0.000008940 0.000021772 -0.000017244 -0.000017537 0.000001427 0.000003117 0.000000074 -0.000022083 -0.000016477 -0.000002945 0.000018395 -0.000017390 0.000012694 -0.000002347 0.000003933 -0.000013650 0.000021871 -0.000010365 0.000000513 0.000020791 0.000003569 0.000004030 0.000005430 -0.000003393 -0.000021168 0.000002436 0.000002141 -0.000023373 -0.000005727 -0.000010165 0.000005175 -0.000001927 -0.000001046 0.000004858 0.000001623 0.000001794 0.000003507 -0.000001630 0.000007729 -0.000003701 0.000011201 0.000020758 0.000004566 -0.000016263 0.000020426 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,13,14,15,16,12,5,10,11,17,9,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189372 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,6,7,8,18,13,14,15,16,12,5,10,11,17,9,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6158.inp" -scrdir="/scratch/" chk=000189372-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 000189372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000319 0.000062 0.093163 0.026991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291846e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.6325093735 234 544 234 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,13,14,15,16,12,5,10,11,17,9,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676013 0.000000 7.967996 2.277875 0.000000 7.199998 2.578069 4.488101 0.000000 6.713415 1.476755 3.687107 1.565817 0.000000 7.543968 3.865349 5.928467 1.553115 2.495390 0.000000 8.608940 3.133825 4.400407 1.549727 2.569974 2.532001 0.000000 6.382293 3.071376 4.753812 1.549275 2.561282 2.535842 2.534008 0.000000 5.730062 1.417492 2.315896 3.544863 2.602119 4.832509 4.257843 3.449422 0.000000 7.915102 1.395652 1.347593 3.389127 2.547243 4.741895 3.301410 4.001947 2.256892 0.000000 4.255472 2.575647 3.753631 4.019970 3.196827 5.040524 5.098771 3.577130 1.475194 3.688547 0.000000 6.691063 2.236479 1.400607 4.536852 3.681528 5.955411 4.859014 4.449634 1.404146 2.178582 2.601908 0.000000 3.686393 3.225626 4.757678 4.400666 3.391942 5.042416 5.695673 4.196650 2.543433 4.472382 1.426395 3.745400 0.000000 3.761746 3.720681 4.513282 4.820787 4.351699 5.859120 5.841577 3.937811 2.504043 4.690467 1.419019 3.219656 2.434962 0.000000 2.385459 4.587749 6.082823 5.407470 4.601297 5.829282 6.810924 4.984509 3.829665 5.856475 2.467667 4.961016 1.404957 2.815736 0.000000 2.498887 4.960784 5.899002 5.770859 5.364809 6.567246 6.947805 4.782526 3.812028 6.034593 2.472831 4.580216 2.825231 1.411812 2.452479 0.000000 1.402011 5.312718 6.571727 6.022224 5.465753 6.548119 7.374848 5.245228 4.331041 6.527438 2.856695 5.307206 2.446249 2.444315 1.418446 1.417797 0.000000 1.477300 7.667950 8.763735 8.126631 7.802225 8.544985 9.461898 7.097760 6.614576 8.842008 5.174280 7.430126 4.911088 4.315563 3.740868 2.904656 2.466347 0.000000 2.411118 9.019030 10.205412 9.370427 9.042544 9.622258 10.766993 8.390096 8.020496 10.235822 6.556860 8.878635 6.095641 5.804750 4.785739 4.401534 3.730058 1.526163 0.000000 7.577451 2.097669 4.010705 2.190059 1.107169 2.716674 2.779958 3.511931 3.393778 2.729671 4.114319 4.289868 4.135767 5.363111 5.356610 6.369378 6.364376 8.745133 9.932970 0.000000 5.834168 2.102143 4.365240 2.180091 1.102628 2.657093 3.507793 2.807844 2.752661 3.391592 2.826952 4.050982 2.611687 4.017457 3.688864 4.806274 4.668324 7.011808 8.168559 1.783474 0.000000 6.738514 4.134851 6.346990 2.210899 2.750828 1.106672 3.509154 2.783138 4.885791 5.233203 4.779807 6.155620 4.531278 5.569807 5.114446 6.073327 5.861823 7.787851 8.768457 3.097252 2.442607 0.000000 8.125347 4.736444 6.663680 2.196788 3.477535 1.105332 2.768103 2.790900 5.650462 5.518514 5.834616 6.715074 5.935404 6.477988 6.625565 7.133658 7.195082 9.008620 10.062287 3.732039 3.691079 1.786501 0.000000 8.296037 4.153391 6.153335 2.213206 2.738745 1.107180 2.798480 3.513567 5.304689 4.863099 5.659841 6.359427 5.550539 6.639936 6.416419 7.398365 7.293465 9.391235 10.436197 2.491033 2.993604 1.792360 1.786336 0.000000 9.306130 3.471521 4.662556 2.209871 2.814636 2.790082 1.107384 3.511802 4.780943 3.436932 5.721000 5.325719 6.173312 6.630855 7.349714 7.753454 8.069763 10.259945 11.532944 2.567931 3.793568 3.819311 3.122993 2.599538 0.000000 9.118652 4.154265 5.338699 2.190996 3.530029 2.769421 1.105744 2.779421 5.158691 4.335075 5.877636 5.753681 6.496171 6.452307 7.501062 7.477162 7.949778 9.876781 11.157592 3.780810 4.344198 3.785313 2.544991 3.140535 1.787150 0.000000 8.674953 2.869336 3.601605 2.208173 2.865102 3.509064 1.104477 2.787576 3.853435 2.706065 4.888999 4.170493 5.717458 5.543760 6.903855 6.772543 7.371924 9.451676 10.834939 3.187204 3.877259 4.380562 3.787256 3.822736 1.792602 1.784375 0.000000 5.373998 3.371960 5.226502 2.207854 2.799537 2.795649 3.510130 1.105679 3.474325 4.543696 3.145110 4.664507 3.529970 3.429882 4.093973 4.023308 4.317598 6.129086 7.366799 3.814528 2.596396 2.585888 3.157634 3.815796 4.381388 3.798708 3.811730 0.000000 7.028976 4.104878 5.632608 2.190912 3.524067 2.777102 2.775676 1.105942 4.504054 4.892511 4.602329 5.404387 5.216270 4.772752 5.873139 5.495924 6.001918 7.613300 8.857801 4.354513 3.796732 3.121104 2.574450 3.802337 3.797385 2.561917 3.127447 1.790806 0.000000 6.409991 2.789136 4.026556 2.205141 2.848267 3.510385 2.789698 1.104663 2.902247 3.534082 3.217823 3.665534 4.178148 3.416600 5.056726 4.458504 5.179375 7.021003 8.415746 3.846816 3.233663 3.808155 3.806423 4.381594 3.814126 3.139502 2.587404 1.786296 1.787806 0.000000 8.849160 2.181595 2.166022 3.511155 2.842536 4.715763 3.051018 4.426830 3.297267 1.087480 4.679358 3.236771 5.338539 5.716474 6.727183 7.042164 7.477910 9.817522 11.188907 2.653972 3.829727 5.370687 5.440806 4.632643 2.868682 4.076517 2.537487 5.099529 5.195641 4.109802 0.000000 6.686065 3.299470 2.174457 5.531979 4.715840 6.950282 5.865759 5.260960 2.237900 3.213018 3.010321 1.088081 4.181090 3.257607 5.220168 4.512362 5.363430 7.278487 8.732774 5.353872 4.978745 7.088729 7.682211 7.406017 6.379093 6.704685 5.121578 5.388732 6.171934 4.391845 4.232016 0.000000 4.544485 3.063328 4.720064 4.331266 3.069236 4.844119 5.584425 4.512566 2.777199 4.255873 2.187946 3.953211 1.096164 3.432913 2.159923 3.920040 3.432180 5.865564 6.943327 3.553752 2.252163 4.363433 5.847548 5.142005 5.870900 6.473124 5.691442 3.968176 5.565110 4.608171 4.987168 4.534204 0.000000 4.660764 3.913546 4.267389 5.011692 4.723841 6.217018 5.792962 4.010022 2.701147 4.637181 2.171734 3.022954 3.428864 1.095758 3.911443 2.170558 3.435029 4.970217 6.493807 5.747978 4.623181 6.091377 6.735933 7.029453 6.653359 6.334004 5.326352 3.745847 4.733237 3.239027 5.662476 2.910592 4.341453 0.000000 2.564151 5.321136 6.921160 6.010439 5.153292 6.200176 7.467555 5.741410 4.723975 6.600957 3.464978 5.875285 2.183802 3.909737 1.094274 3.435015 2.166823 4.038184 4.772242 5.764460 4.135759 5.368886 7.019621 6.684224 7.910725 8.160265 7.669559 4.811445 6.600121 5.952131 7.395836 6.166953 2.504133 5.005456 0.000000 2.793176 5.853485 6.601249 6.548031 6.297719 7.362531 7.649363 5.394207 4.671403 6.845830 3.453027 5.271131 3.918904 2.167997 3.452656 1.093847 2.194156 2.602005 4.118391 7.337384 5.800305 6.891221 7.821063 8.259437 8.528706 8.082001 7.419335 4.676008 5.962044 4.997138 7.863162 5.058198 5.013627 2.484182 4.348162 0.000000 2.121914 7.570977 8.709009 7.760020 7.645580 8.171724 9.049915 6.592176 6.576560 8.745119 5.189277 7.415231 5.112409 4.201642 4.083476 2.852019 2.757210 1.109631 2.188847 8.646873 6.923907 7.458407 8.517174 9.096758 9.918279 9.356415 9.051179 5.647221 6.975880 6.529327 9.694980 7.317239 6.119562 4.721207 4.520404 2.355728 0.000000 2.121490 7.729922 8.548799 8.478998 8.068682 9.068794 9.729753 7.438893 6.541962 8.794701 5.169312 7.169706 5.085160 4.187472 4.060458 2.839217 2.743431 1.109524 2.189244 9.021240 7.358278 8.394887 9.574838 9.905941 10.536732 10.195770 9.596503 6.557831 8.010465 7.201465 9.820473 6.861895 6.071853 4.716146 4.489557 2.355391 1.802229 0.000000 3.384496 9.831209 10.908905 10.151582 9.907494 10.446766 11.500868 9.067659 8.782107 11.009884 7.344606 9.560823 7.023982 6.443644 5.767856 5.034245 4.599891 2.170410 1.105173 10.839730 9.081482 9.625694 10.821482 11.309640 12.320445 11.836887 11.525346 8.077744 9.460934 9.036971 11.983322 9.340247 7.923897 7.000343 5.837796 4.531325 2.534862 2.536339 0.000000 2.663412 9.284250 10.414877 9.847836 9.356976 10.107966 11.263169 8.983598 8.261404 10.479476 6.804681 9.080884 6.214457 6.177778 4.873145 4.818807 3.993884 2.175681 1.103261 10.183796 8.446716 9.234981 10.639311 10.847787 11.965723 11.738549 11.318768 7.960397 9.546729 8.993495 11.440666 8.895617 6.972993 6.933420 4.709873 4.663763 3.105418 2.533689 1.792603 0.000000 2.662574 9.152105 10.544857 9.239523 8.996026 9.316335 10.684721 8.300466 8.287580 10.437073 6.818687 9.273662 6.235156 6.186688 4.890638 4.825799 4.002215 2.175884 1.103337 9.854655 8.072460 8.397846 9.704521 10.118355 11.427754 11.021914 10.862784 7.233407 8.702717 8.468172 11.332719 9.248128 7.012610 6.936483 4.737163 4.663959 2.534249 3.105818 1.792484 1.788822 0.000000 C16H22N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,6,7,8,18,13,14,15,16,12,5,10,11,17,9,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2/rA:41ONN2CCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s1;s18;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6661686 0.1817199 0.1579647 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= 12561 NPrTT= 63300 LenC2= 11006 LenP2D= 35129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.87D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.183858916503 -806.275036806693 -0.091177890190 -806.477023314450 -0.201986507757 -805.999957844603 0.477065469847 -806.481394718549 -0.481436873946 -806.535921114257 -0.054526395707 -806.536323108414 -0.000401994157 -806.536353169634 -0.000030061221 -806.536367096237 -0.000013926603 -806.536602214077 -0.000235117840 -806.536602523047 -0.000000308970 -806.536602540416 -0.000000017368 -806.536602710541 -0.000000170126 -806.536602721545 -0.000000011004 -806.536602722510 -0.000000000965 -806.536602722667 -0.000000000157 -806.536602722715 -0.000000000048 -806.536602723 17 8.024406352094e+02 -4.680130413937e+03 1.668520666632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502089. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.73D+02 1.57D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.08D+02 1.69D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 4.38D-01 5.70D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.77D-04 9.86D-04. 66 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.29D-08 7.97D-06. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.01D-12 7.42D-08. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 5.59D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.016 -21.844 165.120 8.253 15.976 148.399 442.861 -60.010 285.504 14.543 55.819 289.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3411.500S 2017-10-17T16:54:31.000+02:00 -18.79302 -14.05138 -13.97592 -9.96783 -9.96063 -9.94208 -9.93852 -9.93159 -9.92385 -9.92002 -9.91284 -9.91140 -9.91097 -9.90771 -9.90291 -9.89734 -9.89025 -9.88526 -9.88124 -0.96896 -0.92642 -0.80752 -0.78257 -0.74382 -0.71777 -0.69151 -0.68273 -0.64856 -0.63456 -0.62045 -0.61730 -0.58548 -0.55884 -0.54161 -0.52797 -0.51259 -0.49724 -0.48182 -0.46299 -0.43364 -0.43024 -0.42718 -0.41828 -0.40759 -0.39937 -0.39412 -0.38033 -0.37406 -0.36694 -0.36247 -0.35614 -0.35371 -0.35263 -0.34927 -0.33947 -0.33394 -0.32665 -0.32239 -0.32114 -0.31659 -0.29859 -0.28981 -0.28860 -0.28195 -0.27934 -0.23341 -0.22887 -0.21250 -0.20228 -0.17956 -0.04406 -0.04326 -0.00248 0.03047 0.05108 0.06857 0.07930 0.08663 0.09067 0.09551 0.09726 0.10564 0.10815 0.11372 0.12252 0.12560 0.13178 0.13817 0.14400 0.14571 0.15428 0.15791 0.15855 0.15995 0.16242 0.16461 0.16642 0.17477 0.17950 0.18047 0.18118 0.19524 0.19587 0.20178 0.20765 0.21482 0.22208 0.22623 0.23047 0.24854 0.25530 0.26088 0.26542 0.26828 0.27368 0.27577 0.28607 0.29078 0.29500 0.30122 0.30293 0.30818 0.31349 0.32191 0.33243 0.33600 0.34031 0.34416 0.35602 0.35955 0.36680 0.36904 0.37343 0.38284 0.38821 0.39091 0.39759 0.40178 0.40791 0.41643 0.42454 0.43559 0.43986 0.44730 0.45399 0.46224 0.46646 0.49126 0.49682 0.50294 0.50810 0.51905 0.53043 0.53697 0.54637 0.55380 0.57398 0.58930 0.60110 0.62219 0.63774 0.65066 0.66613 0.67227 0.68345 0.72553 0.73688 0.75278 0.77822 0.80461 0.81364 0.83238 0.83810 0.85765 0.86321 0.90801 0.91048 0.91951 0.93508 0.94789 0.95622 0.96708 0.98463 1.00095 1.01155 1.02860 1.04319 1.05303 1.06121 1.06693 1.07434 1.08158 1.09186 1.09949 1.10834 1.13064 1.13994 1.15310 1.16330 1.16637 1.21473 1.23005 1.24065 1.24722 1.26933 1.28020 1.28298 1.30210 1.31161 1.36517 1.39973 1.48214 1.50915 1.52872 1.79712 22.30035 22.47710 22.48506 22.49455 22.50518 22.57101 22.58624 22.62193 22.62648 22.63791 22.64250 22.65168 22.67506 22.70179 22.72002 22.78234 31.50007 31.55122 41.56359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.265967 -0.181756 -0.089208 0.305504 -0.443940 -0.706998 -0.724239 -0.702521 0.253579 -0.262362 0.375660 -0.466318 -0.369206 -0.412311 -0.385202 -0.360354 0.339705 -0.243958 -0.684566 0.221296 0.237115 0.214778 0.218771 0.208639 0.200776 0.217996 0.245760 0.218908 0.208357 0.232542 0.261935 0.263328 0.242860 0.244906 0.251175 0.244901 0.207852 0.209701 0.208018 0.232991 0.231851 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 O N N C C C C C C C C C C C C C C C C -0.265967 -0.181756 -0.089208 0.305504 0.014472 -0.064810 -0.059707 -0.042713 0.253579 -0.000427 0.375660 -0.202989 -0.126346 -0.167405 -0.134027 -0.115453 0.339705 0.173595 -0.011707 0.00000 -1.03528631e+00 1.61125082e+00 -1.90936432e-01 2.72016410e+02 -2.18441238e+01 1.65120429e+02 8.25276135e+00 1.59760116e+01 1.48398673e+02 -5.5143 -2.9652 -0.0005 -0.0003 0.0004 4.9988 28.0908 33.5160 52.8253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0117 33.3121 52.8172 61.7620 82.0524 96.9719 110.0370 117.8196 153.1938 185.2655 211.5497 229.1896 244.5269 247.3692 258.6684 272.2408 286.0080 301.6079 342.5055 356.6647 381.7301 394.4845 399.2065 418.5755 445.3302 455.9883 476.6345 545.7570 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