Gaussian 09 GINC-KIMIK2121 CBGUSER 000115992 EM64L-G09RevD.01 29-Aug-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 264.19739999999985 0 1 AuxInfo=1/0/N:13,14,16,8,9,21,19,20,17,18,6,7,12,15,11,10,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:43O1NNN2N2CCCCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s2;s6;s7;s1s2;s4s10;s3s11;s8;s9;s3;s12;s15;s15;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26430.inp" -scrdir="/scratch/" chk=000115992.chk nprocshared=8 mem=21GB #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 000115992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 14 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 6 7 10 5 12 15 5 11 8 22 23 9 24 25 13 26 27 14 28 29 11 12 16 30 31 32 33 34 35 17 18 36 37 38 19 39 20 40 21 41 21 42 43 1.231 1.4366 1.471 1.4154 1.3428 1.361 1.3917 1.3286 1.3504 1.5239 1.0967 1.096 1.524 1.0938 1.0977 1.5221 1.0961 1.0962 1.5221 1.0932 1.0977 1.4611 1.3534 1.4738 1.0935 1.0955 1.094 1.0945 1.0944 1.0946 1.3904 1.3903 1.094 1.095 1.0937 1.3949 1.081 1.395 1.0869 1.3948 1.0862 1.3949 1.0861 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 6 7 5 5 12 5 3 2 2 2 8 8 22 2 2 2 9 9 24 6 6 6 13 13 26 7 7 7 14 14 28 1 1 2 4 4 10 3 3 11 8 8 8 30 30 31 9 9 9 33 33 34 3 3 17 12 12 12 36 36 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 10 12 15 15 11 4 8 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 2 11 11 10 12 12 11 16 16 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 36 37 38 37 38 38 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 116.1933 120.1607 123.6366 111.6381 120.8539 127.508 106.78 107.2661 112.3892 109.0976 109.4818 108.9678 110.223 106.5 112.39 110.4075 107.8204 112.0445 109.1872 104.6047 112.7362 110.2637 108.85 108.879 109.0148 106.9231 112.7386 112.639 108.699 109.4507 107.9769 104.938 122.6366 119.2236 118.139 121.9299 111.8092 126.2609 102.5066 124.1913 133.302 112.0824 109.4627 111.4297 106.8522 109.4494 107.3507 110.7954 110.3162 110.9682 108.1642 108.3844 108.1153 119.6661 119.6895 120.6444 111.5519 110.5768 113.3706 105.553 111.0395 104.2185 119.6778 124.2968 115.6679 119.6766 121.9913 118.3292 120.0024 120.0641 119.9155 120.0005 120.0206 119.9789 119.9983 120.0014 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 12 15 5 5 15 15 5 5 12 12 11 5 5 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 4 4 10 10 3 3 3 11 11 11 3 3 18 18 3 3 17 17 15 15 39 39 15 15 40 40 17 17 41 41 18 18 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 12 12 12 12 15 15 15 15 5 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 22 23 8 22 23 9 24 25 9 24 25 1 11 1 11 4 4 11 16 11 16 17 18 17 18 3 10 12 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 12 4 12 3 16 3 16 36 37 38 36 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 -88.9264 150.1 33.9134 90.0023 -30.9713 -147.1578 -91.1176 142.9817 29.2666 89.9948 -35.9058 -149.621 -0.0047 179.653 178.8408 -1.5015 -0.046 179.9937 0.0484 -179.9939 -179.9944 -0.0367 149.9558 -30.0467 -29.9978 149.9997 0.0225 -179.9408 0.008 -59.097 62.82 179.8155 61.9511 -176.132 -59.1365 178.4811 -59.602 57.3936 -179.0978 -54.6268 61.2232 -54.0901 70.3809 -173.7691 61.3107 -174.2183 -58.3683 67.338 -174.2907 -55.7042 -55.3575 63.0138 -178.3997 -171.6684 -53.2971 65.2895 62.1885 -178.0632 -58.2646 -64.0131 55.7352 175.5338 -177.7161 -57.9677 61.8308 149.6033 -30.3378 -30.0665 149.9924 -0.0339 -179.9859 179.9122 -0.0397 86.7088 -156.1489 -39.5313 -93.3479 23.7944 140.412 179.9838 -7.1877 -0.0137 172.8148 -179.9877 -0.6199 0.0098 179.3776 0.0077 178.4593 -173.4218 5.0298 0.0001 179.9335 -179.3908 0.5427 0.0021 179.667 -178.4519 1.2131 -0.006 -179.671 -179.9395 0.3955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12585 LenP2D= 39652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.29D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00377 0.00435 0.00465 0.00468 0.00636 0.01032 0.01078 0.01140 0.01764 0.01823 0.02036 0.02053 0.02136 0.02156 0.02157 0.02161 0.02168 0.02173 0.02185 0.02209 0.02265 0.02302 0.03215 0.03489 0.03732 0.04358 0.04545 0.04799 0.04920 0.04950 0.05340 0.05371 0.05524 0.05537 0.05587 0.05626 0.05649 0.07267 0.07591 0.08129 0.08551 0.09609 0.09749 0.11963 0.12345 0.13047 0.13122 0.15233 0.15887 0.15960 0.15978 0.15999 0.16000 0.16000 0.16002 0.16004 0.16007 0.16010 0.16046 0.16075 0.16236 0.21450 0.21552 0.21978 0.21995 0.22022 0.22855 0.23365 0.23542 0.24701 0.24927 0.25027 0.25146 0.25501 0.26865 0.29705 0.30026 0.30140 0.31015 0.31406 0.33807 0.33960 0.33975 0.34055 0.34104 0.34133 0.34151 0.34209 0.34287 0.34297 0.34308 0.34318 0.34347 0.34363 0.34410 0.34627 0.34753 0.34971 0.35200 0.35257 0.35265 0.35284 0.35780 0.36269 0.36843 0.38048 0.39493 0.42007 0.42351 0.43258 0.44604 0.46309 0.46504 0.46915 0.47224 0.48654 0.50303 0.51964 0.56120 0.57955 0.76386 0.87031 RFO step: Lambda=-4.14542059D-08. 1 2 3 0.00139055 0.00000111 0.00000000 0.00000070 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 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D101 D102 D103 2.42810 2.80883 2.80333 2.62347 2.71156 2.61937 2.71121 2.52347 2.65330 2.92735 2.08365 2.09283 2.92246 2.08020 2.09373 2.91598 2.09512 2.09493 2.91619 2.08668 2.09423 2.82637 2.67793 2.83258 2.08831 2.08909 2.08672 2.08953 2.08775 2.09222 2.67507 2.67682 2.09127 2.07983 2.08584 2.66796 2.06617 2.66413 2.06573 2.67084 2.06962 2.67379 2.06954 2.06941 2.02592 2.05135 2.20538 1.93351 2.06114 2.28812 1.92214 1.84930 1.98586 1.86878 1.88442 1.91179 1.91395 1.89676 1.98304 1.91330 1.87383 1.89791 1.91249 1.88067 1.98210 1.92090 1.86881 1.91612 1.91774 1.85327 1.94067 1.88837 1.91917 1.91464 1.91992 1.87980 2.11460 2.06730 2.10129 2.19944 1.89891 2.18172 1.82079 2.18516 2.27639 1.93599 1.93699 1.93591 1.88422 1.87301 1.89557 1.93061 1.93844 1.94697 1.87998 1.88498 1.88034 2.11289 2.06651 2.10337 1.94807 1.87933 1.94738 1.87719 1.88381 1.92715 2.08510 2.10309 2.09474 2.08462 2.08032 2.11820 2.10185 2.08418 2.09707 2.10300 2.08450 2.09568 2.08823 2.09732 2.09762 -1.33606 2.83224 0.79269 1.83837 -0.27652 -2.31606 -1.45920 2.69666 0.65834 1.64623 -0.48110 -2.51942 -0.06516 3.07792 3.11306 -0.02704 0.01235 3.12628 -0.01556 3.08593 -3.12478 -0.02328 2.50761 -0.60295 -0.66830 2.50433 -0.00356 -3.06599 -0.00606 -1.06005 1.09601 3.10310 1.03066 -3.09646 -1.08938 3.11081 -1.01632 0.99076 3.10898 -1.07051 0.97823 -1.03836 1.06533 3.11408 1.01319 3.11688 -1.11756 1.09620 -3.09242 -0.98357 -1.06247 1.03210 3.14095 -3.09450 -0.99993 1.10891 1.06601 -3.13054 -1.03255 -1.02212 1.06452 -3.12068 -3.08686 -1.00022 1.09777 2.76581 -0.28137 -0.37723 2.85877 0.01313 -3.08542 3.07409 -0.02446 1.51734 -2.70938 -0.59199 -1.67530 0.38117 2.49855 -3.13179 -0.01464 -0.02189 3.09526 3.12301 -0.00953 0.01228 -3.12027 0.01466 -3.14128 -3.10261 0.02464 0.00466 -3.14129 3.13700 -0.00895 0.00203 3.13778 -3.12511 0.01065 -0.01179 3.13564 3.13419 -0.00156 0.00007 0.00004 0.00000 0.00000 0.00001 0.00003 0.00001 0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 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0.00022 -0.00004 -0.00012 -0.00011 -0.00022 -0.00021 -0.00016 0.00007 0.00025 -0.00020 -0.00021 -0.00025 -0.00021 -0.00022 -0.00025 -0.00022 -0.00023 -0.00027 -0.00056 -0.00050 -0.00055 -0.00049 -0.00043 -0.00048 -0.00050 -0.00043 -0.00049 -0.00025 -0.00027 -0.00030 -0.00024 -0.00025 -0.00028 -0.00023 -0.00025 -0.00028 0.00015 0.00019 0.00018 0.00006 0.00010 0.00009 0.00011 0.00015 0.00014 0.00097 0.00076 0.00094 0.00072 -0.00022 0.00006 -0.00003 0.00025 0.00011 0.00005 0.00009 -0.00022 -0.00028 -0.00024 0.00000 0.00005 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00006 -0.00003 0.00001 0.00005 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00003 -0.00003 -0.00001 0.00012 0.00018 0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00005 0.00009 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 0.00004 0.00005 0.00001 0.00008 0.00002 0.00004 -0.00004 0.00001 0.00004 0.00000 0.00006 0.00002 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00005 0.00006 0.00002 0.00006 0.00001 0.00004 0.00001 0.00003 -0.00010 -0.00009 0.00016 0.00008 0.00005 -0.00012 0.00001 -0.00005 -0.00004 -0.00002 -0.00006 0.00007 0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00002 -0.00008 0.00009 0.00008 -0.00010 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00005 -0.00004 -0.00006 0.00009 0.00006 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00005 -0.00002 0.00003 -0.00008 0.00010 0.00002 -0.00007 0.00000 -0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00005 0.00002 -0.00001 -0.00008 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00065 -0.00071 -0.00070 0.00007 0.00001 0.00002 -0.00095 -0.00095 -0.00107 -0.00174 -0.00175 -0.00187 0.00000 0.00018 0.00081 0.00099 0.00001 0.00020 0.00018 -0.00008 -0.00004 -0.00030 -0.00060 -0.00068 -0.00037 -0.00044 -0.00021 -0.00028 0.00033 -0.00062 -0.00068 -0.00069 -0.00061 -0.00067 -0.00068 -0.00053 -0.00059 -0.00060 -0.00112 -0.00106 -0.00111 -0.00108 -0.00102 -0.00107 -0.00103 -0.00097 -0.00101 -0.00042 -0.00043 -0.00051 -0.00032 -0.00034 -0.00041 -0.00032 -0.00033 -0.00040 0.00055 0.00062 0.00058 0.00049 0.00057 0.00052 0.00053 0.00060 0.00056 0.00158 0.00088 0.00140 0.00070 -0.00031 -0.00002 0.00030 0.00058 0.00011 0.00006 0.00005 -0.00022 -0.00028 -0.00028 -0.00002 0.00001 0.00005 0.00008 -0.00002 0.00001 -0.00009 -0.00006 0.00000 0.00004 -0.00003 0.00002 0.00008 0.00003 0.00005 0.00000 -0.00001 -0.00003 -0.00005 -0.00008 -0.00003 -0.00001 0.00002 0.00004 2.42821 2.80901 2.80337 2.62346 2.71152 2.61937 2.71124 2.52353 2.65339 2.92733 2.08367 2.09284 2.92248 2.08023 2.09373 2.91602 2.09516 2.09494 2.91627 2.08670 2.09427 2.82633 2.67794 2.83262 2.08831 2.08915 2.08674 2.08955 2.08778 2.09225 2.67508 2.67682 2.09126 2.07986 2.08588 2.66800 2.06622 2.66418 2.06575 2.67090 2.06963 2.67384 2.06955 2.06943 2.02582 2.05127 2.20554 1.93359 2.06119 2.28799 1.92215 1.84925 1.98582 1.86876 1.88437 1.91186 1.91396 1.89679 1.98305 1.91334 1.87380 1.89789 1.91241 1.88076 1.98218 1.92080 1.86885 1.91609 1.91773 1.85329 1.94065 1.88840 1.91916 1.91468 1.91993 1.87975 2.11456 2.06724 2.10138 2.19949 1.89889 2.18173 1.82077 2.18516 2.27641 1.93602 1.93698 1.93596 1.88420 1.87304 1.89549 1.93071 1.93846 1.94690 1.87998 1.88495 1.88033 2.11285 2.06653 2.10339 1.94812 1.87935 1.94736 1.87711 1.88384 1.92714 2.08510 2.10308 2.09475 2.08463 2.08037 2.11815 2.10183 2.08422 2.09705 2.10298 2.08454 2.09566 2.08824 2.09732 2.09761 -1.33671 2.83153 0.79199 1.83844 -0.27651 -2.31604 -1.46015 2.69570 0.65727 1.64448 -0.48285 -2.52128 -0.06517 3.07810 3.11386 -0.02605 0.01236 3.12648 -0.01538 3.08585 -3.12482 -0.02359 2.50700 -0.60363 -0.66867 2.50389 -0.00377 -3.06627 -0.00573 -1.06066 1.09534 3.10241 1.03005 -3.09713 -1.09006 3.11028 -1.01691 0.99016 3.10786 -1.07158 0.97712 -1.03944 1.06431 3.11301 1.01216 3.11591 -1.11858 1.09578 -3.09285 -0.98408 -1.06279 1.03177 3.14053 -3.09482 -1.00026 1.10851 1.06656 -3.12991 -1.03197 -1.02163 1.06509 -3.12015 -3.08633 -0.99962 1.09832 2.76739 -0.28049 -0.37583 2.85947 0.01282 -3.08544 3.07439 -0.02388 1.51745 -2.70932 -0.59194 -1.67553 0.38089 2.49827 -3.13181 -0.01464 -0.02183 3.09534 3.12299 -0.00952 0.01218 -3.12033 0.01466 -3.14124 -3.10263 0.02465 0.00475 -3.14126 3.13706 -0.00895 0.00202 3.13775 -3.12516 0.01057 -0.01182 3.13563 3.13421 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.005610 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.120122e-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 R43 R44 1 2 2 2 3 3 3 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 10 6 7 10 5 12 15 5 11 8 22 23 9 24 25 13 26 27 14 28 29 11 12 16 30 31 32 33 34 35 17 18 36 37 38 19 39 20 40 21 41 21 42 43 1.2849 1.4864 1.4835 1.3883 1.4349 1.3861 1.4347 1.3354 1.4041 1.5491 1.1026 1.1075 1.5465 1.1008 1.108 1.5431 1.1087 1.1086 1.5432 1.1042 1.1082 1.4957 1.4171 1.4989 1.1051 1.1055 1.1042 1.1057 1.1048 1.1072 1.4156 1.4165 1.1067 1.1006 1.1038 1.4118 1.0934 1.4098 1.0931 1.4133 1.0952 1.4149 1.0952 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 6 7 5 5 12 5 3 2 2 2 8 8 22 2 2 2 9 9 24 6 6 6 13 13 26 7 7 7 14 14 28 1 1 2 4 4 10 3 3 11 8 8 8 30 30 31 9 9 9 33 33 34 3 3 17 12 12 12 36 36 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 10 12 15 15 11 4 8 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 2 11 11 10 12 12 11 16 16 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 36 37 38 37 38 38 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 116.0768 117.534 126.3587 110.7819 118.0946 131.0994 110.1302 105.9569 113.7816 107.0729 107.9694 109.5375 109.6612 108.6763 113.6199 109.6239 107.3624 108.7424 109.5775 107.7546 113.566 110.0594 107.075 109.7855 109.8783 106.1847 111.192 108.1957 109.9605 109.7006 110.0034 107.7046 121.1575 118.4475 120.395 126.0184 108.7997 125.0032 104.3236 125.2007 130.4278 110.9239 110.9811 110.9195 107.9581 107.3155 108.6082 110.6161 111.0644 111.5531 107.7148 108.0016 107.7355 121.0598 118.4022 120.5139 111.6163 107.6776 111.5764 107.5549 107.9342 110.4176 119.4672 120.4983 120.0197 119.4402 119.1937 121.3641 120.4269 119.4147 120.1533 120.4932 119.4329 120.0735 119.6467 120.1675 120.1849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 12 15 5 5 15 15 5 5 12 12 11 5 5 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 4 4 10 10 3 3 3 11 11 11 3 3 18 18 3 3 17 17 15 15 39 39 15 15 40 40 17 17 41 41 18 18 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 12 12 12 12 15 15 15 15 5 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 22 23 8 22 23 9 24 25 9 24 25 1 11 1 11 4 4 11 16 11 16 17 18 17 18 3 10 12 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 4 12 4 12 3 16 3 16 36 37 38 36 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 -76.5506 162.2751 45.4179 105.331 -15.8433 -132.7005 -83.6061 154.5072 37.7199 94.3219 -27.5648 -144.3521 -3.7337 176.3519 178.3651 -1.5494 0.7074 179.1229 -0.8915 176.811 -179.0366 -1.334 143.6754 -34.5466 -38.2906 143.4875 -0.2042 -175.6684 -0.3472 -60.7361 62.7969 177.7943 59.0527 -177.4142 -62.4168 178.2361 -58.2308 56.7666 178.1314 -61.336 56.0483 -59.4936 61.0391 178.4234 58.0514 178.5841 -64.0316 62.8077 -177.1824 -56.3546 -60.8748 59.1352 179.9629 -177.3018 -57.2918 63.536 61.0777 -179.3666 -59.1608 -58.5632 60.9926 -178.8017 -176.8641 -57.3084 62.8973 158.4694 -16.1214 -21.6139 163.7953 0.7523 -176.7814 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 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1.495652 0.000000 2.938364 3.810078 1.386110 2.293901 2.321984 5.036785 4.413032 5.870281 5.142902 2.583937 1.417102 0.000000 3.441350 3.101144 6.640953 5.639440 6.731278 2.586908 3.983323 1.543072 5.328509 3.507594 4.702650 5.487099 0.000000 6.019826 3.887140 6.223819 4.037570 5.015716 4.642701 2.549216 5.391274 1.543184 4.834058 4.870450 6.185692 6.390017 0.000000 5.485705 6.123212 1.434713 3.555096 2.460953 7.474977 6.331282 8.307589 6.794853 5.051648 3.633760 2.567933 7.908162 7.466535 0.000000 2.986036 4.602113 2.561923 3.764550 3.767599 5.548482 5.506900 6.245749 6.355460 3.248303 2.647633 1.498936 5.588936 7.517371 3.196637 0.000000 5.965643 6.874368 2.481525 4.645988 3.690024 8.148222 7.209118 8.807867 7.879384 5.724906 4.443412 3.168043 8.169714 8.589130 1.415588 3.227024 0.000000 6.535599 6.994383 2.449134 4.147096 2.882450 8.379248 7.040952 9.335482 7.231527 6.018430 4.566843 3.722109 9.089654 7.749872 1.416514 4.458066 2.458998 0.000000 7.324429 8.275476 3.763895 5.925278 4.840911 9.553832 8.569749 10.216044 9.175409 7.121817 5.824554 4.549406 9.546131 9.809958 2.442011 4.492606 1.411823 2.829473 0.000000 7.793832 8.372908 3.740720 5.541703 4.256966 9.749246 8.425894 10.669603 8.625415 7.357661 5.917165 4.948599 10.337937 9.083660 2.440724 5.441382 2.828262 1.409795 2.444971 0.000000 8.142099 8.944308 4.258410 6.304633 5.074730 10.281228 9.113493 11.072447 9.511075 7.840762 6.452018 5.289081 10.548723 10.036514 2.824050 5.460598 2.451913 2.452324 1.413345 1.414911 0.000000 2.246270 2.094606 6.114983 4.855361 6.070653 1.102618 3.409435 2.181253 4.084159 2.478201 3.959529 4.959054 2.827304 5.526570 7.475314 5.223315 8.086046 8.408993 9.470549 9.746224 10.226805 0.000000 3.636650 2.109851 6.687986 4.923842 6.249965 1.107476 2.658127 2.186461 2.955431 3.237915 4.500711 5.784522 3.532921 4.218208 8.115495 6.425645 8.915304 8.888649 10.309064 10.284850 10.933370 1.795641 0.000000 3.981619 2.123499 4.237344 2.283273 3.427747 3.411614 1.100792 3.988347 2.167346 2.726115 2.662903 3.927424 4.394872 2.770577 5.577588 5.147543 6.434881 6.289870 7.763495 7.639692 8.297289 4.206125 3.718711 0.000000 4.375357 2.099802 5.877456 3.922193 5.161402 2.599136 1.107956 2.822931 2.183464 3.353213 3.980713 5.317683 3.696188 2.774705 7.261648 6.312942 8.049734 8.022657 9.414794 9.387527 10.020573 3.659076 2.654525 1.784135 0.000000 4.438896 2.834438 7.182011 5.572885 6.822348 2.192491 3.000953 1.108689 4.095230 3.972681 5.104807 6.271985 2.183681 4.874529 8.563398 6.830030 9.110125 9.540458 10.511520 10.881250 11.327121 3.099649 2.515486 3.700204 2.238401 0.000000 4.340250 3.460381 7.924804 6.491639 7.759519 2.153397 4.178368 1.108589 5.060171 4.354188 5.756398 6.815792 2.184800 6.105998 9.301986 7.087305 9.795321 10.321925 11.201126 11.660243 12.065611 2.493108 2.459519 5.015388 3.703381 1.772945 0.000000 4.387047 2.785420 4.765695 2.652474 3.753640 3.763155 2.162742 4.991208 1.104221 3.299986 3.296465 4.586499 5.835878 2.179355 6.067523 5.851451 7.243692 6.388757 8.493814 7.779288 8.733658 4.306585 3.524003 2.483571 3.082011 4.928146 5.740444 0.000000 4.744340 2.774398 6.276596 4.153953 5.390167 3.044639 2.188593 4.139050 1.108220 3.836868 4.435656 5.828351 5.356030 2.186229 7.652253 6.905230 8.723363 8.102335 10.038429 9.504458 10.392939 3.762561 2.354292 3.087740 2.548417 3.979984 4.649692 1.786546 0.000000 3.209183 2.822373 5.777593 4.885463 5.885848 2.877602 3.572617 2.195506 5.050217 3.048948 3.986150 4.703247 1.105084 6.040430 7.008956 4.901930 7.239947 8.211728 8.609607 9.434182 9.617417 3.229237 3.882229 3.723438 3.409975 2.540792 3.108038 5.480967 5.305231 0.000000 4.510513 4.121577 7.552411 6.592720 7.649650 3.543139 4.821103 2.196545 6.186383 4.583388 5.703475 6.430444 1.105501 7.109108 8.773585 6.470507 8.939000 9.990948 10.286873 11.205467 11.345974 3.825091 4.365694 5.186487 4.343439 2.530700 2.520423 6.787802 6.199595 1.787925 0.000000 3.024274 3.425363 6.645366 5.883960 6.921525 2.827319 4.591802 2.194816 5.844390 3.494742 4.758421 5.370570 1.104243 7.062237 7.861332 5.214194 8.053095 9.075016 9.407523 10.290174 10.444811 2.619985 3.832093 5.017677 4.504544 3.106872 2.558970 6.199611 5.810104 1.779595 1.794590 0.000000 6.213066 4.206747 5.712114 3.643621 4.419443 5.212442 2.813306 5.900619 2.192186 4.953419 4.681292 5.874190 6.688736 1.105731 6.855170 7.284352 7.968727 7.084320 9.129559 8.367408 9.312547 6.080457 4.983094 2.580494 3.142768 5.366090 6.737392 2.518218 3.106650 6.165973 7.395869 7.380025 0.000000 6.745081 4.720009 6.840655 4.696405 5.571543 5.382101 3.515896 6.249575 2.197161 5.608661 5.609050 6.889925 7.341046 1.104791 8.023795 8.241670 9.235441 8.143101 10.403853 9.448877 10.505706 6.185962 4.804911 3.787302 3.790091 5.779769 6.868375 2.540048 2.523293 7.051495 8.085316 7.957596 1.785110 0.000000 6.472931 4.193271 7.018579 4.844177 5.870009 4.718003 2.812840 5.180305 2.205113 5.324648 5.539603 6.884159 6.248751 1.107156 8.287035 8.151993 9.324903 8.663769 10.573297 9.993170 10.880394 5.714064 4.244785 3.135337 2.580734 4.479059 5.822420 3.110312 2.567488 5.979332 6.827346 7.038996 1.790281 1.786497 0.000000 3.492556 4.995210 3.088242 4.324853 4.300325 5.898543 5.855342 6.337013 6.896364 3.747612 3.230734 2.166484 5.447345 7.982999 3.565174 1.106650 3.220353 4.944587 4.441542 5.807832 5.606911 5.641655 6.867236 5.412983 6.529230 6.877172 7.200743 6.520641 7.488354 4.679295 6.192692 5.106893 7.692167 8.799820 8.516542 0.000000 2.207482 4.219207 3.386406 4.088674 4.391257 4.925584 5.355288 5.656664 6.198536 2.861248 2.781625 2.111880 5.037299 7.503772 4.191912 1.100596 4.316227 5.368921 5.553162 6.403555 6.486009 4.431161 5.816232 5.214914 6.119607 6.377580 6.388922 5.752259 6.584669 4.536113 5.959215 4.507564 7.431660 8.213815 8.094099 1.780651 0.000000 3.876729 5.562205 2.778090 4.386769 4.122751 6.509985 6.432706 7.292181 7.138798 4.188150 3.458814 2.163792 6.661462 8.280261 2.958335 1.103781 2.855218 4.082549 3.916682 4.882919 4.818071 6.115246 7.333040 6.049939 7.300977 7.897657 8.102150 6.512327 7.690099 6.000803 7.543511 6.226779 8.009895 8.924695 8.995179 1.787531 1.810318 0.000000 5.506042 6.538705 2.725889 4.725198 4.015631 7.726410 6.989741 8.239232 7.847889 5.375044 4.262889 2.966776 7.452916 8.634923 2.184116 2.722223 1.093370 3.450830 2.175607 3.921157 3.441030 7.641834 8.585150 6.248382 7.744518 8.576416 9.211269 7.325675 8.655026 6.522430 8.156783 7.306085 8.068450 9.377488 9.278330 2.389951 3.801542 2.558125 0.000000 6.522094 6.735043 2.650086 3.793914 2.574913 8.125498 6.659073 9.186052 6.632651 5.887756 4.461377 3.917857 9.122606 7.077505 2.170716 4.888567 3.441756 1.093137 3.922421 2.187847 3.450515 8.206642 8.509813 5.964153 7.675989 9.346603 10.153014 5.725682 7.488515 8.292327 10.066726 9.159171 6.434598 7.357872 8.051313 5.512724 5.671680 4.623102 4.344064 0.000000 7.883951 8.960721 4.648088 6.804002 5.792220 10.181740 9.321777 10.735208 10.037961 7.784110 6.576237 5.255810 9.931510 10.697715 3.432542 4.959507 2.170594 3.924628 1.095195 3.439646 2.179920 10.064693 11.003155 8.514694 10.110954 11.055350 11.704899 9.408454 10.890285 8.995929 10.598959 9.752689 10.019136 11.343767 11.410352 4.709450 5.993000 4.374955 2.496834 5.017518 0.000000 8.646944 9.121805 4.615920 6.205038 4.912230 10.507071 9.088367 11.494678 9.132299 8.165591 6.722802 5.862539 11.254609 9.492678 3.431690 6.429821 3.923399 2.168935 3.438857 1.095153 2.180440 10.522476 10.963979 8.316602 10.068944 11.676591 12.478063 8.238757 10.004135 10.364559 12.144532 11.227068 8.760582 9.748704 10.443415 6.861111 7.346741 5.850798 5.016209 2.517005 4.347318 0.000000 9.198493 10.038692 5.353463 7.386199 6.138959 11.371619 10.198924 12.152001 10.579779 8.927968 7.545930 6.368133 11.596094 11.067045 3.919129 6.457637 3.443649 3.443661 2.179979 2.181577 1.095083 11.302920 12.026657 9.369168 11.099769 12.406494 13.144142 9.791391 11.466613 10.658838 12.373343 11.477006 10.316919 11.511115 11.915023 6.556409 7.472991 5.753294 4.344642 4.357302 2.513810 2.514304 0.000000 0.5994105 0.1464041 0.1238463 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= 242 243 243 243 243 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 14535 NPrTT= 73660 LenC2= 12387 LenP2D= 38697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -915.393081161252 -914.797099772334 0.595981388918 -915.437995156698 -0.640895384364 -915.780293800753 -0.342298644055 -915.775500724650 0.004793076103 -915.860942460235 -0.085441735585 -915.863587400915 -0.002644940681 -915.863874525601 -0.000287124685 -915.864028870551 -0.000154344951 -915.864043047750 -0.000014177199 -915.864046924416 -0.000003876666 -915.864035111654 0.000011812762 -915.864035156833 -0.000000045179 -915.864035443642 -0.000000286809 -915.864035592645 -0.000000149003 -915.864035640218 -0.000000047573 -915.864035643409 -0.000000003191 -915.864035643602 -0.000000000193 -915.864035643590 0.000000000012 -915.864035643618 -0.000000000028 -915.864035644 20 9.130836423873e+02 -5.499355472568e+03 1.986848346511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00648170e+00 -4.70324538e-01 -7.87697109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 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 0.010233709 -0.055277466 0.034074046 -0.035234238 0.001917270 0.001293795 -0.014151263 -0.019673381 -0.002231948 -0.009100742 0.031155503 -0.001636516 -0.006342964 0.058623946 -0.001655264 0.013735868 -0.008786265 0.010865506 -0.000781907 -0.000774384 -0.001963688 0.002759806 -0.003029570 -0.002714795 0.008902569 0.007537499 0.006779607 0.023025858 0.045604834 -0.025497573 0.056836202 -0.009881652 0.001128234 -0.023716426 -0.032237557 0.001537282 0.003665093 -0.009883617 -0.005653937 -0.001399258 0.001129550 -0.001499223 -0.006576702 0.000229576 -0.000287682 0.011839138 -0.016775675 0.011475712 -0.010195402 -0.012575502 -0.016807179 -0.007261764 0.017389507 0.009834384 -0.005180207 -0.004119415 -0.002376642 -0.003977401 0.005625102 0.001755390 -0.015357542 -0.002605314 -0.001120903 -0.001181712 -0.004106381 0.005178845 0.003330512 0.006525161 -0.000022731 -0.006220033 0.002483578 0.000037317 0.007842112 -0.000370073 -0.003255678 0.001718531 0.005445457 -0.006712030 0.007878892 -0.000791644 0.001632265 -0.006778822 -0.004880730 -0.001228544 0.009423044 -0.001722557 0.003158334 -0.006467123 0.001864479 0.000873507 0.002232543 -0.005321730 -0.006094129 -0.003466758 -0.001075153 0.005128894 -0.006443425 0.001170199 -0.003411320 0.000291788 0.006338115 0.002699270 0.005245214 0.002066705 -0.006526753 -0.004138062 -0.004148129 -0.005754455 0.009083620 0.002637808 0.001453756 -0.008182594 0.001223134 -0.002599810 0.007974285 -0.001605127 0.001034359 0.007048223 0.001681409 0.000490064 -0.001417442 -0.005170701 -0.002658014 -0.003012299 0.004796139 0.001937014 -0.006482921 -0.000632949 -0.000658767 0.058623946 0.013324694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.901663723434 -915.901680729223 -0.000017005789 -915.901680787553 -0.000000058330 -915.901680937093 -0.000000149540 -915.901681006079 -0.000000068986 -915.901681010650 -0.000000004571 -915.901681010981 -0.000000000332 -915.901681011111 -0.000000000130 -915.901681011108 0.000000000003 -915.901681011 9 9.113408091620e+02 -5.398862499562e+03 1.937743843432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720961 -14.092952 -14.061003 -14.032533 -14.025940 -9.998410 -9.971402 -9.970927 -9.942169 -9.929104 -9.926040 -9.924282 -9.923666 -9.923500 -9.921414 -9.920153 -9.904215 -9.893712 -9.884563 -9.877225 -9.873619 -1.008827 -0.934383 -0.862018 -0.843389 -0.790092 -0.755629 -0.707912 -0.699120 -0.696201 -0.689979 -0.661517 -0.623985 -0.618189 -0.600269 -0.587796 -0.560212 -0.535233 -0.532051 -0.526887 -0.499277 -0.477655 -0.462794 -0.445768 -0.438349 -0.426597 -0.413772 -0.406907 -0.404262 -0.394439 -0.393492 -0.388977 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15.956273 15.957927 15.958073 15.955217 15.958762 15.958246 15.957766 15.957692 1.912156 2.387975 2.041217 2.069109 1.609268 1.799425 1.421888 1.682387 1.605582 1.557528 1.563096 1.512486 1.570758 1.755604 1.540229 1.580832 1.493681 1.336902 1.582993 1.515621 1.349305 1.256418 1.413924 1.272272 1.238153 1.281520 1.284953 1.106921 1.226945 1.118600 1.347476 1.208998 1.120063 1.228555 1.165736 1.172789 1.307792 1.631673 1.249659 1.460010 1.274955 1.378628 1.416365 1.255942 1.176413 1.211521 1.441361 1.205975 1.743453 1.247859 1.152856 1.501803 2.099062 1.602324 2.228466 2.150828 1.726421 1.450647 2.032237 1.866219 2.099411 1.877151 1.512126 1.399784 1.348558 1.245493 1.126863 1.647283 1.107316 1.547970 1.178618 1.458938 1.293983 1.378579 1.201888 1.454201 1.177575 1.353467 1.301416 1.565762 1.512459 1.324898 1.400058 1.345557 1.178886 1.106438 1.396315 1.525082 1.039220 1.297977 1.437745 1.258319 1.291723 1.543044 1.385033 1.478353 1.423981 1.426111 1.385470 1.515017 1.352135 1.358237 1.540310 1.523285 1.563060 1.690809 1.394581 1.639476 1.536722 1.580436 1.645934 1.341397 1.497415 1.511702 1.876389 1.420398 1.723348 1.923169 1.923051 1.649060 1.435001 1.814734 1.745753 1.822189 1.698346 2.074744 1.913204 2.019613 1.911584 2.131351 2.403175 2.226576 2.213312 2.157205 2.321260 2.250787 2.238535 2.057038 1.965909 2.014860 1.778061 2.442324 2.701539 2.053775 2.343613 2.532524 1.985164 2.228448 1.779870 2.090725 1.989289 3.068773 2.111827 1.860598 2.291370 1.984280 2.175663 2.139252 2.816159 2.311986 2.298900 2.425555 2.402997 2.545803 2.610833 2.538280 2.650900 2.908288 2.848179 2.871711 2.960387 2.819427 2.748780 2.804327 2.868916 2.935295 2.968251 2.834827 2.949391 2.973266 2.977628 2.951166 2.836781 2.619420 2.677876 2.704579 2.653568 2.671906 2.681894 2.606229 2.656864 2.806128 2.867096 2.811320 2.672220 2.612572 2.616405 2.850369 2.772880 2.817254 2.814203 2.763685 2.824113 2.889774 2.974085 3.320872 3.876922 3.011847 3.224020 3.963441 3.959484 5.213293 57.410001 57.415278 57.412761 57.408198 57.413155 57.406022 57.400915 57.391344 57.399328 57.391425 57.397640 57.395261 57.375299 57.378704 57.393038 57.381794 80.099278 80.057041 80.070738 80.055555 105.843102 9.113408091620D+02 PT4926.300S 2017-08-29T01:15:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N 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 -0.259912 -0.109796 -0.235962 -0.090069 -0.100663 -0.422840 -0.372517 -0.347664 -0.345720 0.192136 -0.172235 0.281293 -0.680912 -0.703775 0.420191 -0.818308 -0.313855 -0.379727 -0.252779 -0.211468 -0.244197 0.249327 0.219710 0.240875 0.211164 0.196839 0.204776 0.271205 0.183850 0.215608 0.210172 0.239306 0.230278 0.218269 0.199181 0.235375 0.316490 0.262615 0.260262 0.283163 0.238951 0.241229 0.240133 0.00000 -9.99841 -9.97140 -9.97093 -9.94217 -9.92910 -9.92604 -9.92428 -9.92367 -9.92350 -9.92141 -9.92015 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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 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-0.000001545 -0.000008212 -0.000000816 -0.000002988 0.000001319 0.000011641 -0.000006520 0.000009805 -0.000004338 -0.000004808 0.000014384 0.000011700 -0.000016741 -0.000008370 -0.000003871 0.000005609 0.000005494 -0.000001672 -0.000008143 -0.000000821 -0.000003689 -0.000000877 0.000000378 -0.000008505 -0.000004535 -0.000003233 264.19739999999985 AuxInfo=1/0/N:13,14,16,8,9,21,19,20,17,18,6,7,12,15,11,10,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:43O1NNN2N2CCCCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s2;s6;s7;s1s2;s4s10;s3s11;s8;s9;s3;s12;s15;s15;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000115992 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:13,14,16,8,9,21,19,20,17,18,6,7,12,15,11,10,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:43O1NNN2N2CCCCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s2;s6;s7;s1s2;s4s10;s3s11;s8;s9;s3;s12;s15;s15;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15030.inp" -scrdir="/scratch/" chk=000115992-Freq.chk nprocshared=8 mem=21GB #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 000115992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 14 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000072 0.000026 0.054369 0.022569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.010007e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.8762115838 254 592 254 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 AuxInfo=1/0/N:13,14,16,8,9,21,19,20,17,18,6,7,12,15,11,10,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:43O1NNN2N2CCCCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s2;s6;s7;s1s2;s4s10;s3s11;s8;s9;s3;s12;s15;s15;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328974 0.000000 4.240883 4.694534 0.000000 3.682064 3.055802 2.212612 0.000000 4.603341 4.351771 1.434894 1.335365 0.000000 2.750000 1.486367 6.062601 4.518847 5.811378 0.000000 3.723174 1.483459 4.928376 2.900563 4.186496 2.519609 0.000000 3.652181 2.542821 6.930699 5.497134 6.746006 1.549087 3.246713 0.000000 4.582568 2.535882 5.442020 3.250564 4.451842 3.311623 1.546498 4.335060 0.000000 1.284893 1.388282 3.666276 2.584211 3.685798 2.458539 2.563167 3.467798 3.472548 0.000000 2.391399 2.503084 2.213908 1.404063 2.246137 3.849190 3.026161 4.789795 3.756353 1.495652 0.000000 2.938364 3.810077 1.386110 2.293900 2.321984 5.036785 4.413031 5.870281 5.142902 2.583937 1.417102 0.000000 3.441350 3.101143 6.640953 5.639439 6.731277 2.586908 3.983323 1.543072 5.328509 3.507593 4.702649 5.487098 0.000000 6.019826 3.887140 6.223819 4.037570 5.015715 4.642701 2.549217 5.391274 1.543184 4.834058 4.870450 6.185691 6.390017 0.000000 5.485705 6.123212 1.434712 3.555096 2.460953 7.474978 6.331282 8.307589 6.794853 5.051648 3.633760 2.567933 7.908162 7.466534 0.000000 2.986035 4.602113 2.561922 3.764549 3.767599 5.548482 5.506899 6.245749 6.355460 3.248303 2.647633 1.498936 5.588936 7.517370 3.196637 0.000000 5.965642 6.874368 2.481524 4.645987 3.690024 8.148222 7.209117 8.807866 7.879383 5.724905 4.443411 3.168043 8.169713 8.589130 1.415588 3.227024 0.000000 6.535599 6.994383 2.449134 4.147096 2.882451 8.379248 7.040951 9.335482 7.231527 6.018430 4.566843 3.722109 9.089653 7.749872 1.416513 4.458065 2.458998 0.000000 7.324428 8.275475 3.763895 5.925278 4.840911 9.553832 8.569748 10.216044 9.175409 7.121817 5.824554 4.549406 9.546130 9.809958 2.442012 4.492606 1.411823 2.829472 0.000000 7.793832 8.372908 3.740720 5.541704 4.256967 9.749247 8.425894 10.669604 8.625415 7.357662 5.917166 4.948599 10.337937 9.083660 2.440724 5.441382 2.828262 1.409795 2.444971 0.000000 8.142099 8.944308 4.258410 6.304633 5.074731 10.281228 9.113493 11.072447 9.511075 7.840762 6.452018 5.289081 10.548722 10.036514 2.824050 5.460598 2.451913 2.452324 1.413345 1.414911 0.000000 2.246270 2.094606 6.114983 4.855360 6.070652 1.102618 3.409434 2.181254 4.084159 2.478201 3.959529 4.959054 2.827304 5.526570 7.475314 5.223314 8.086046 8.408993 9.470549 9.746224 10.226804 0.000000 3.636649 2.109852 6.687987 4.923842 6.249965 1.107476 2.658128 2.186461 2.955432 3.237915 4.500711 5.784522 3.532921 4.218209 8.115495 6.425645 8.915304 8.888649 10.309064 10.284851 10.933371 1.795640 0.000000 3.981619 2.123499 4.237343 2.283273 3.427747 3.411614 1.100791 3.988347 2.167347 2.726114 2.662902 3.927423 4.394872 2.770578 5.577588 5.147542 6.434881 6.289869 7.763494 7.639692 8.297289 4.206125 3.718711 0.000000 4.375357 2.099802 5.877456 3.922193 5.161402 2.599135 1.107957 2.822930 2.183465 3.353213 3.980713 5.317683 3.696188 2.774706 7.261648 6.312942 8.049734 8.022657 9.414794 9.387527 10.020573 3.659076 2.654526 1.784135 0.000000 4.438896 2.834437 7.182011 5.572884 6.822347 2.192491 3.000953 1.108688 4.095230 3.972680 5.104807 6.271985 2.183681 4.874530 8.563398 6.830030 9.110124 9.540458 10.511520 10.881251 11.327121 3.099649 2.515486 3.700204 2.238401 0.000000 4.340250 3.460382 7.924804 6.491639 7.759519 2.153397 4.178368 1.108590 5.060172 4.354188 5.756398 6.815792 2.184800 6.105999 9.301986 7.087305 9.795320 10.321926 11.201126 11.660244 12.065611 2.493108 2.459519 5.015388 3.703381 1.772945 0.000000 4.387047 2.785420 4.765695 2.652475 3.753640 3.763155 2.162742 4.991208 1.104221 3.299986 3.296464 4.586499 5.835878 2.179355 6.067523 5.851450 7.243692 6.388757 8.493814 7.779289 8.733658 4.306584 3.524004 2.483572 3.082011 4.928146 5.740445 0.000000 4.744340 2.774398 6.276596 4.153952 5.390166 3.044639 2.188592 4.139050 1.108220 3.836867 4.435656 5.828351 5.356030 2.186229 7.652252 6.905229 8.723363 8.102335 10.038428 9.504458 10.392939 3.762560 2.354293 3.087740 2.548417 3.979984 4.649693 1.786545 0.000000 3.209183 2.822372 5.777593 4.885463 5.885848 2.877603 3.572617 2.195506 5.050217 3.048948 3.986150 4.703247 1.105083 6.040431 7.008956 4.901930 7.239947 8.211728 8.609606 9.434182 9.617417 3.229237 3.882229 3.723438 3.409975 2.540792 3.108038 5.480967 5.305231 0.000000 4.510513 4.121577 7.552411 6.592719 7.649650 3.543140 4.821103 2.196545 6.186383 4.583388 5.703475 6.430443 1.105501 7.109108 8.773585 6.470507 8.939000 9.990947 10.286872 11.205467 11.345974 3.825091 4.365694 5.186486 4.343438 2.530700 2.520423 6.787802 6.199595 1.787925 0.000000 3.024274 3.425363 6.645366 5.883960 6.921525 2.827320 4.591802 2.194816 5.844391 3.494742 4.758421 5.370570 1.104243 7.062238 7.861332 5.214194 8.053094 9.075016 9.407522 10.290174 10.444811 2.619985 3.832093 5.017677 4.504544 3.106872 2.558970 6.199611 5.810104 1.779594 1.794589 0.000000 6.213066 4.206747 5.712114 3.643622 4.419443 5.212442 2.813306 5.900619 2.192186 4.953419 4.681292 5.874190 6.688736 1.105730 6.855170 7.284352 7.968728 7.084321 9.129559 8.367409 9.312548 6.080457 4.983095 2.580495 3.142768 5.366091 6.737393 2.518218 3.106650 6.165974 7.395869 7.380025 0.000000 6.745081 4.720009 6.840654 4.696405 5.571542 5.382101 3.515896 6.249575 2.197160 5.608661 5.609050 6.889924 7.341045 1.104791 8.023794 8.241669 9.235441 8.143100 10.403853 9.448876 10.505705 6.185962 4.804912 3.787302 3.790091 5.779769 6.868375 2.540048 2.523292 7.051495 8.085316 7.957596 1.785110 0.000000 6.472931 4.193271 7.018579 4.844177 5.870009 4.718002 2.812840 5.180304 2.205113 5.324647 5.539602 6.884158 6.248750 1.107156 8.287035 8.151993 9.324903 8.663769 10.573297 9.993170 10.880394 5.714063 4.244786 3.135337 2.580734 4.479059 5.822420 3.110311 2.567488 5.979331 6.827346 7.038996 1.790280 1.786498 0.000000 3.492556 4.995209 3.088241 4.324853 4.300325 5.898543 5.855341 6.337013 6.896364 3.747612 3.230734 2.166484 5.447344 7.982999 3.565174 1.106651 3.220353 4.944587 4.441542 5.807832 5.606911 5.641654 6.867236 5.412982 6.529230 6.877172 7.200743 6.520641 7.488353 4.679294 6.192691 5.106892 7.692168 8.799820 8.516541 0.000000 2.207482 4.219207 3.386405 4.088674 4.391257 4.925585 5.355288 5.656664 6.198536 2.861248 2.781626 2.111880 5.037298 7.503773 4.191912 1.100596 4.316226 5.368921 5.553161 6.403555 6.486008 4.431161 5.816232 5.214913 6.119607 6.377581 6.388923 5.752259 6.584669 4.536113 5.959215 4.507564 7.431661 8.213815 8.094099 1.780650 0.000000 3.876730 5.562205 2.778090 4.386768 4.122751 6.509985 6.432705 7.292181 7.138798 4.188150 3.458815 2.163793 6.661461 8.280261 2.958335 1.103781 2.855217 4.082549 3.916682 4.882919 4.818071 6.115246 7.333040 6.049939 7.300977 7.897657 8.102150 6.512327 7.690099 6.000803 7.543511 6.226779 8.009896 8.924694 8.995179 1.787531 1.810317 0.000000 5.506042 6.538705 2.725889 4.725198 4.015631 7.726410 6.989740 8.239231 7.847889 5.375044 4.262889 2.966776 7.452916 8.634922 2.184117 2.722224 1.093370 3.450830 2.175607 3.921157 3.441030 7.641834 8.585150 6.248381 7.744517 8.576416 9.211269 7.325675 8.655026 6.522430 8.156782 7.306085 8.068450 9.377488 9.278329 2.389951 3.801541 2.558125 0.000000 6.522094 6.735043 2.650087 3.793914 2.574913 8.125498 6.659073 9.186052 6.632651 5.887756 4.461377 3.917857 9.122606 7.077504 2.170716 4.888566 3.441756 1.093138 3.922421 2.187848 3.450515 8.206642 8.509814 5.964153 7.675989 9.346603 10.153014 5.725681 7.488515 8.292326 10.066725 9.159170 6.434599 7.357871 8.051312 5.512724 5.671680 4.623102 4.344065 0.000000 7.883951 8.960721 4.648088 6.804001 5.792220 10.181740 9.321776 10.735208 10.037961 7.784110 6.576237 5.255810 9.931509 10.697714 3.432542 4.959508 2.170594 3.924627 1.095195 3.439645 2.179920 10.064693 11.003155 8.514694 10.110953 11.055351 11.704899 9.408454 10.890285 8.995929 10.598958 9.752689 10.019136 11.343766 11.410351 4.709450 5.992999 4.374955 2.496834 5.017518 0.000000 8.646944 9.121805 4.615920 6.205038 4.912230 10.507071 9.088367 11.494678 9.132299 8.165591 6.722802 5.862539 11.254609 9.492678 3.431689 6.429820 3.923400 2.168935 3.438857 1.095153 2.180440 10.522476 10.963979 8.316601 10.068944 11.676591 12.478063 8.238757 10.004134 10.364558 12.144532 11.227067 8.760582 9.748703 10.443415 6.861111 7.346741 5.850798 5.016209 2.517005 4.347317 0.000000 9.198493 10.038692 5.353464 7.386199 6.138959 11.371619 10.198923 12.152001 10.579779 8.927968 7.545930 6.368134 11.596093 11.067045 3.919130 6.457637 3.443650 3.443661 2.179980 2.181577 1.095083 11.302920 12.026658 9.369168 11.099769 12.406494 13.144142 9.791391 11.466612 10.658838 12.373343 11.477006 10.316920 11.511114 11.915022 6.556409 7.472990 5.753294 4.344642 4.357303 2.513809 2.514304 0.000000 C16H22N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 AuxInfo=1/0/N:13,14,16,8,9,21,19,20,17,18,6,7,12,15,11,10,4,5,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1/rA:43O1NNN2N2CCCCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s2;s6;s7;s1s2;s4s10;s3s11;s8;s9;s3;s12;s15;s15;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5994105 0.1464042 0.1238463 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= 14535 NPrTT= 73660 LenC2= 12387 LenP2D= 38697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -915.450829423366 -914.732211168628 0.718618254738 -915.504913764371 -0.772702595744 -915.861194697708 -0.356280933336 -915.855652848215 0.005541849492 -915.895673809652 -0.040020961437 -915.901226184285 -0.005552374633 -915.901428985934 -0.000202801649 -915.901469395478 -0.000040409544 -915.901481323747 -0.000011928269 -915.901661640790 -0.000180317043 -915.901621674706 0.000039966083 -915.901662338568 -0.000040663862 -915.901665137345 -0.000002798777 -915.901665164105 -0.000000026760 -915.901665191502 -0.000000027397 -915.901665193080 -0.000000001578 -915.901665193162 -0.000000000082 -915.901665193206 -0.000000000044 -915.901665193 19 9.113408553904e+02 -5.398862585995e+03 1.937743853827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.15D+02 1.08D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.28D+02 2.63D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.43D-01 7.09D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.39D-04 1.04D-03. 75 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.78D-08 2.55D-05. 8 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.04D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.34D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 601 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.697 -3.725 203.133 4.092 -6.207 125.621 493.951 -14.945 404.478 9.199 -2.773 222.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2970.400S 2017-08-29T01:22:10.000+02:00 -18.72096 -14.09295 -14.06100 -14.03253 -14.02594 -9.99841 -9.97140 -9.97093 -9.94217 -9.92910 -9.92604 -9.92428 -9.92367 -9.92350 -9.92141 -9.92015 -9.90422 -9.89371 -9.88456 -9.87723 -9.87362 -1.00883 -0.93439 -0.86202 -0.84339 -0.79009 -0.75563 -0.70791 -0.69912 -0.69620 -0.68998 -0.66152 -0.62398 -0.61819 -0.60027 -0.58780 -0.56021 -0.53523 -0.53205 -0.52689 -0.49928 -0.47765 -0.46279 -0.44577 -0.43835 -0.42660 -0.41377 -0.40691 -0.40426 -0.39444 -0.39349 -0.38898 -0.37818 -0.37016 -0.36524 -0.35873 -0.35226 -0.35096 -0.34106 -0.33371 -0.33217 -0.32444 -0.32309 -0.31213 -0.30231 -0.29795 -0.29417 -0.28712 -0.28522 -0.27969 -0.27617 -0.24546 -0.23732 -0.22869 -0.22286 -0.19753 -0.19311 -0.07799 -0.05611 -0.05333 -0.03226 0.04922 0.07243 0.07509 0.08724 0.08954 0.09195 0.10166 0.10416 0.11124 0.11450 0.11664 0.12187 0.12603 0.12840 0.13488 0.13967 0.14147 0.14930 0.15222 0.15410 0.16264 0.16920 0.17348 0.17930 0.18315 0.18658 0.19017 0.19277 0.19581 0.20325 0.20581 0.21116 0.21337 0.21805 0.22507 0.23122 0.23765 0.24405 0.24845 0.25640 0.26534 0.26892 0.27126 0.27336 0.27675 0.27734 0.29126 0.29593 0.30077 0.30326 0.30633 0.31159 0.31731 0.32815 0.33002 0.33559 0.33940 0.34448 0.34659 0.35370 0.36476 0.36927 0.37392 0.37821 0.38093 0.38873 0.39477 0.39696 0.40677 0.41422 0.42138 0.42691 0.43260 0.43492 0.44823 0.45322 0.46127 0.46760 0.47599 0.47937 0.49038 0.49630 0.50992 0.51771 0.53932 0.54273 0.55518 0.56719 0.57155 0.57742 0.59297 0.60690 0.61658 0.62513 0.64483 0.64744 0.67686 0.68165 0.69291 0.70418 0.72272 0.74750 0.79093 0.82878 0.84223 0.85046 0.85904 0.87913 0.88454 0.89476 0.90398 0.90880 0.92231 0.93863 0.94881 0.95667 0.97196 0.98063 0.98504 0.99561 1.01971 1.03299 1.03667 1.06181 1.06846 1.08457 1.08673 1.09759 1.10872 1.11701 1.13037 1.14562 1.15568 1.16650 1.17016 1.17966 1.19781 1.20624 1.22955 1.23363 1.27952 1.29002 1.31009 1.33449 1.36692 1.37757 1.44300 1.47603 1.48492 1.54004 1.56860 1.75238 22.26984 22.35114 22.50542 22.51927 22.52617 22.53956 22.58699 22.60863 22.61724 22.62818 22.63382 22.65570 22.66206 22.67346 22.71207 22.75372 31.40821 31.47816 31.53394 31.57703 41.59358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N 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 -0.321950 -0.138756 -0.312788 -0.108957 -0.078876 -0.372957 -0.334824 -0.349727 -0.357419 0.222950 -0.154139 0.298987 -0.667642 -0.686832 0.416694 -0.770681 -0.329535 -0.360972 -0.219319 -0.207741 -0.239531 0.257056 0.208390 0.251588 0.195849 0.192893 0.205156 0.247284 0.188479 0.218319 0.208607 0.228648 0.227388 0.219083 0.200376 0.232011 0.319665 0.243903 0.249662 0.275994 0.233108 0.235249 0.235305 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 O N N N N C C C C C C C C C C C C C C C C -0.321950 -0.138756 -0.312788 -0.108957 -0.078876 0.092490 0.112614 0.048321 0.078344 0.222950 -0.154139 0.298987 -0.012068 -0.039985 0.416694 0.024897 -0.079874 -0.084978 0.013789 0.027508 -0.004226 0.00000 7.54556728e-01 -2.92930211e-01 4.54699767e-01 3.11696542e+02 -3.72461764e+00 2.03132749e+02 4.09186594e+00 -6.20743242e+00 1.25620646e+02 -4.4762 0.0001 0.0005 0.0010 2.9215 8.0916 16.6962 34.0482 37.9095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4363 33.9362 37.7476 48.4953 55.5047 66.7513 86.9389 94.7996 110.9408 131.6178 166.4534 184.6824 194.2048 222.6868 228.5824 240.6707 251.6221 263.5046 283.6540 294.2619 316.1540 353.2861 377.9636 393.2977 407.2722 419.8056 467.1775 495.9922 526.0638 563.1337 611.3201 645.8361 656.2796 660.2972 696.0348 697.1943 705.2201 732.5581 752.5502 763.1423 766.0723 842.8916 844.2983 865.6871 873.1489 896.0117 902.1964 923.6636 932.5946 961.3681 975.0192 989.4005 996.4949 1015.1109 1039.5938 1043.8772 1050.6309 1053.5891 1081.6231 1089.4814 1094.4334 1098.1782 1110.3518 1163.4693 1175.0975 1183.5275 1188.6501 1197.6852 1218.7643 1232.1760 1263.0955 1271.4691 1291.8071 1300.1790 1313.7354 1325.8500 1345.1643 1352.5827 1362.1563 1385.1621 1388.6131 1392.9369 1394.7650 1402.9188 1425.1807 1442.5228 1448.6609 1453.2199 1462.3752 1464.8735 1472.2112 1473.0418 1479.0581 1484.6319 1485.7576 1486.5677 1499.3670 1528.3949 1545.2769 1597.5778 1611.2983 2972.0801 2973.8646 2982.1123 2984.0887 2985.3429 2991.3064 2995.5963 3022.6254 3050.5949 3065.8719 3074.3129 3076.4421 3078.5117 3082.1434 3090.5429 3092.1832 3112.3786 3135.7025 3146.7737 3162.9970 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