Gaussian 09 GINC-KIMIK2024 CBGUSER 000030206 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:11,12,17,18,8,9,15,16,5,6,7,13,14,10,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.3,13.3,14.3,18.1/rA:43O1NNNCCCCCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s4s7;s8;s9;s3;s3;s13;s14s15;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20535.inp" -scrdir="/scratch/" chk=000030206.chk nprocshared=4 mem=7GB #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 000030206 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 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 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 10 5 6 7 4 13 14 10 29 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 30 31 32 33 34 35 15 17 16 18 16 36 37 38 39 40 41 42 43 1.2301 1.4625 1.4623 1.4624 1.3668 1.3605 1.3605 1.3853 1.015 1.5267 1.0977 1.0924 1.5266 1.0988 1.0941 1.5127 1.0968 1.0935 1.5208 1.0968 1.0935 1.521 1.0964 1.093 1.0948 1.0947 1.0946 1.0948 1.0948 1.0946 1.3774 1.4783 1.3775 1.4783 1.4169 1.0813 1.0812 1.0948 1.0948 1.095 1.0948 1.0948 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 5 5 6 4 4 13 3 3 10 2 2 2 8 8 19 2 2 2 9 9 21 2 2 2 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 1 1 4 8 8 8 30 30 31 9 9 9 33 33 34 3 3 15 3 3 16 13 13 16 14 14 15 13 13 13 38 38 39 14 14 14 41 41 42 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 7 13 14 14 10 29 29 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 4 7 7 30 31 32 31 32 32 33 34 35 34 35 35 15 17 17 16 18 18 16 36 36 15 37 37 38 39 40 39 40 40 41 42 43 42 43 43 110.4608 110.4493 110.4647 124.6094 124.6111 110.7795 119.8245 116.3214 123.8522 110.313 111.5029 112.1063 110.3378 104.5868 107.7538 110.3139 110.7225 112.9354 109.432 106.7098 106.557 107.7915 111.9668 113.2323 110.7954 103.9475 108.8221 111.356 110.4308 112.3103 109.2523 105.6577 107.6424 111.351 110.4747 112.7039 109.2728 104.904 107.9159 125.4617 122.1038 112.4343 111.0615 111.0493 110.3025 108.3058 108.0558 107.952 111.0785 111.0039 110.3223 108.2899 108.0744 107.9587 107.2387 123.0918 129.6695 107.2336 123.075 129.6914 107.3709 125.8819 126.7473 107.3773 125.8639 126.7588 110.9574 110.816 111.005 108.5672 107.6551 107.7105 110.7843 111.0293 110.9979 108.5527 107.7112 107.634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 14 14 4 4 14 14 4 4 13 13 3 3 29 29 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 23 23 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 17 17 3 3 3 15 15 15 3 3 18 18 3 3 3 16 16 16 13 13 36 36 2 2 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 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 13 13 13 13 14 14 14 14 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16 16 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 10 29 10 29 15 17 15 17 16 18 16 18 1 7 1 7 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 4 1 4 1 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 38 39 40 38 39 40 15 37 15 37 41 42 43 41 42 43 14 37 14 37 176.0877 -60.945 59.9702 -61.406 61.5614 -177.5235 -58.917 62.3708 -178.2282 178.5857 -60.1265 59.2745 177.4965 -60.3973 63.0886 -59.9994 62.1068 -174.4073 -90.0201 89.5088 89.9757 -90.4953 -179.9673 0.0172 0.0364 -179.9791 179.9753 -0.0455 -0.0284 179.9508 -0.1351 -179.9799 -179.6267 0.5285 -179.1229 -57.5583 62.6035 57.2319 178.7964 -61.0418 -58.3939 63.1707 -176.6676 -179.1259 -57.5085 63.2996 58.8217 -179.561 -58.7529 -56.1021 65.5153 -173.6766 -30.0035 149.8473 -152.8305 27.0203 90.4312 -89.718 -59.977 60.6098 -179.7524 177.7754 -61.6378 58.0 62.2257 -177.1875 -57.5498 -59.9981 60.5494 -179.8209 177.6883 -61.7642 57.8655 62.2022 -177.2504 -57.6206 -0.0294 179.9928 179.9874 0.0097 -56.6749 64.0155 -176.3415 123.3059 -116.0037 3.6393 0.0092 179.9921 -179.9683 0.0147 -65.4051 55.2938 174.9767 114.5692 -124.7319 -5.0491 0.0126 -179.9701 179.9901 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 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= 12561 NPrTT= 62581 LenC2= 11159 LenP2D= 35074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.10D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00137 0.00282 0.00326 0.00483 0.00499 0.00653 0.00863 0.01014 0.01052 0.01344 0.01726 0.01773 0.01799 0.01877 0.02070 0.02073 0.02174 0.02384 0.03115 0.03295 0.03540 0.03662 0.03778 0.04270 0.04564 0.04887 0.04918 0.05112 0.05540 0.05563 0.05583 0.05590 0.05597 0.05729 0.06563 0.07182 0.07193 0.07530 0.07554 0.08196 0.08326 0.09517 0.09565 0.10069 0.12158 0.12356 0.13161 0.13318 0.13742 0.15766 0.15910 0.15979 0.15996 0.15998 0.16000 0.16001 0.16009 0.16026 0.16037 0.16044 0.16099 0.16169 0.16291 0.16469 0.19532 0.20114 0.21774 0.21929 0.22355 0.22489 0.22831 0.24139 0.24325 0.24787 0.25001 0.25344 0.25944 0.26099 0.29041 0.29684 0.30285 0.30349 0.31222 0.31371 0.33630 0.33839 0.34053 0.34102 0.34179 0.34246 0.34252 0.34264 0.34266 0.34267 0.34269 0.34274 0.34283 0.34289 0.34299 0.34332 0.34425 0.34435 0.34515 0.34634 0.34706 0.34774 0.35215 0.35835 0.35848 0.36054 0.37353 0.38652 0.40240 0.42184 0.44636 0.45136 0.46270 0.48558 0.50401 0.52258 0.56036 0.90747 RFO step: Lambda=-2.72976336D-07. 1 2 3 0.00212524 0.00000159 0.00000000 0.00000159 0.00000121 0.00000121 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 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 A78 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 2.37030 2.80387 2.80366 2.77454 2.63372 2.67193 2.67185 2.65675 1.93513 2.91825 2.11958 2.08904 2.91729 2.11958 2.09296 2.91842 2.12709 2.08878 2.91786 2.08911 2.09377 2.91782 2.08915 2.09314 2.09168 2.09120 2.08774 2.09167 2.09177 2.08775 2.63873 2.83481 2.63857 2.83487 2.73159 2.05825 2.05824 2.09342 2.09191 2.08313 2.09260 2.09387 2.08316 2.00314 1.97423 1.98246 2.17275 2.17305 1.93695 2.13952 2.04801 2.09560 1.97718 1.94825 1.88152 1.90882 1.88906 1.85375 1.97394 1.95015 1.88338 1.91219 1.88056 1.85843 1.96479 1.96769 1.89737 1.91475 1.85337 1.85913 1.95473 1.88909 1.92359 1.93211 1.90759 1.85409 1.95347 1.88481 1.92207 1.93078 1.90982 1.86054 2.14604 2.17524 1.96164 1.94277 1.94052 1.93925 1.87855 1.88062 1.87926 1.94344 1.93919 1.93932 1.87974 1.88078 1.87853 1.85063 2.12943 2.30294 1.85067 2.12967 2.30255 1.89310 2.18117 2.20885 1.89319 2.18125 2.20868 1.96646 1.95070 1.90820 1.87645 1.87869 1.87999 1.94837 1.96646 1.90807 1.87910 1.88007 1.87851 2.62570 -1.49354 0.53593 -1.34420 0.81975 2.84921 -1.30945 0.85799 2.89531 2.66434 -1.45141 0.58591 2.76490 -1.34070 0.71654 -1.19498 0.98260 3.03984 -1.58198 1.57172 1.52517 -1.60432 3.13164 0.00804 0.02045 -3.10315 -3.13114 -0.01236 -0.01996 3.09883 -0.02481 3.09278 3.10435 -0.06124 -3.13623 -1.00149 1.01928 0.96163 3.09638 -1.16604 -1.05078 1.08397 3.10473 -3.11780 -0.98845 1.03678 0.97734 3.10669 -1.15126 -1.03775 1.09161 3.11684 -0.94547 2.22059 3.13140 0.01428 1.12880 -1.98832 -1.04598 1.04831 3.14114 3.12718 -1.06172 1.03111 1.09083 -3.09806 -1.00524 -1.04734 1.04802 3.13908 3.13304 -1.05479 1.03628 1.08826 -3.09957 -1.00850 -0.01269 3.14043 3.10839 -0.02167 -1.04358 1.07164 -3.13174 2.12126 -2.04670 0.03310 0.01144 3.14133 -3.10416 0.02572 -1.07756 1.03942 3.12725 2.03457 -2.13164 -0.04380 0.00080 -3.12885 3.13063 0.00098 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 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-0.00088 -0.00094 -0.00093 -0.00089 -0.00110 -0.00108 -0.00104 0.00079 0.00082 0.00066 0.00112 0.00115 0.00099 0.00081 0.00085 0.00069 0.00046 0.00038 0.00036 0.00027 0.00038 0.00029 -0.00144 -0.00148 -0.00148 -0.00152 -0.00156 -0.00156 -0.00143 -0.00147 -0.00147 -0.00192 -0.00186 -0.00195 -0.00190 -0.00185 -0.00194 -0.00188 -0.00183 -0.00192 0.00052 0.00028 -0.00022 -0.00046 -0.00063 -0.00063 -0.00066 0.00022 0.00022 0.00018 -0.00010 -0.00016 -0.00014 -0.00020 0.00014 0.00005 0.00004 0.00019 0.00010 0.00009 -0.00027 -0.00021 -0.00003 0.00003 2.37031 2.80397 2.80395 2.77467 2.63362 2.67200 2.67190 2.65683 1.93513 2.91818 2.11960 2.08902 2.91727 2.11944 2.09289 2.91817 2.12711 2.08880 2.91785 2.08911 2.09375 2.91777 2.08915 2.09317 2.09166 2.09120 2.08772 2.09165 2.09178 2.08775 2.63871 2.83479 2.63854 2.83483 2.73155 2.05826 2.05824 2.09341 2.09191 2.08313 2.09259 2.09385 2.08315 2.00281 1.97399 1.98250 2.17281 2.17304 1.93691 2.13940 2.04807 2.09567 1.97710 1.94822 1.88143 1.90897 1.88906 1.85381 1.97356 1.95003 1.88347 1.91234 1.88076 1.85852 1.96480 1.96769 1.89729 1.91488 1.85338 1.85906 1.95477 1.88915 1.92362 1.93207 1.90750 1.85408 1.95367 1.88471 1.92196 1.93076 1.90987 1.86051 2.14590 2.17526 1.96176 1.94276 1.94050 1.93927 1.87853 1.88065 1.87926 1.94361 1.93915 1.93928 1.87971 1.88073 1.87850 1.85063 2.12935 2.30302 1.85069 2.12958 2.30264 1.89312 2.18113 2.20887 1.89320 2.18123 2.20869 1.96650 1.95059 1.90826 1.87648 1.87867 1.87998 1.94837 1.96638 1.90815 1.87908 1.88011 1.87849 2.62591 -1.49321 0.53626 -1.34449 0.81957 2.84903 -1.31075 0.85651 2.89393 2.66369 -1.45225 0.58518 2.76631 -1.33913 0.71797 -1.19426 0.98349 3.04059 -1.58163 1.57087 1.52601 -1.60468 3.13147 0.00852 0.01984 -3.10311 -3.13114 -0.01231 -0.01952 3.09931 -0.02530 3.09237 3.10510 -0.06041 -3.13716 -1.00240 1.01840 0.96069 3.09545 -1.16693 -1.05187 1.08289 3.10369 -3.11701 -0.98762 1.03745 0.97846 3.10784 -1.15027 -1.03693 1.09245 3.11752 -0.94501 2.22097 3.13176 0.01456 1.12917 -1.98803 -1.04743 1.04683 3.13965 3.12566 -1.06328 1.02955 1.08940 -3.09953 -1.00670 -1.04926 1.04615 3.13713 3.13114 -1.05664 1.03434 1.08638 -3.10139 -1.01041 -0.01217 3.14072 3.10816 -0.02214 -1.04421 1.07101 -3.13241 2.12147 -2.04649 0.03328 0.01134 3.14116 -3.10431 0.02552 -1.07742 1.03947 3.12729 2.03476 -2.13153 -0.04371 0.00053 -3.12906 3.13060 0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.009703 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.804627e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 10 5 6 7 4 13 14 10 29 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 30 31 32 33 34 35 15 17 16 18 16 36 37 38 39 40 41 42 43 1.2543 1.4837 1.4836 1.4682 1.3937 1.4139 1.4139 1.4059 1.024 1.5443 1.1216 1.1055 1.5438 1.1216 1.1075 1.5444 1.1256 1.1053 1.5441 1.1055 1.108 1.544 1.1055 1.1076 1.1069 1.1066 1.1048 1.1069 1.1069 1.1048 1.3964 1.5001 1.3963 1.5001 1.4455 1.0892 1.0892 1.1078 1.107 1.1023 1.1074 1.108 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 5 5 6 4 4 13 3 3 10 2 2 2 8 8 19 2 2 2 9 9 21 2 2 2 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 1 1 4 8 8 8 30 30 31 9 9 9 33 33 34 3 3 15 3 3 16 13 13 16 14 14 15 13 13 13 38 38 39 14 14 14 41 41 42 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 7 13 14 14 10 29 29 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 4 7 7 30 31 32 31 32 32 33 34 35 34 35 35 15 17 17 16 18 18 16 36 36 15 37 37 38 39 40 39 40 40 41 42 43 42 43 43 114.7717 113.1148 113.5866 124.4893 124.5066 110.9793 122.5853 117.3422 120.0689 113.2838 111.6266 107.8034 109.3674 108.2352 106.2119 113.0982 111.7356 107.9095 109.5603 107.7481 106.48 112.5744 112.7405 108.7113 109.7072 106.19 106.5202 111.9976 108.2368 110.2135 110.7017 109.2966 106.2316 111.9255 107.9919 110.1266 110.6253 109.4245 106.6013 122.9589 124.6318 112.3938 111.3124 111.1834 111.1111 107.6328 107.7518 107.6735 111.3507 111.1072 111.1147 107.7013 107.7608 107.6319 106.0333 122.0075 131.949 106.0357 122.0213 131.9267 108.4666 124.9719 126.5579 108.4717 124.9764 126.5481 112.6697 111.7667 109.3319 107.5126 107.6413 107.7155 111.6333 112.6698 109.3242 107.6647 107.7203 107.6308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 14 14 4 4 14 14 4 4 13 13 3 3 29 29 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 23 23 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 17 17 3 3 3 15 15 15 3 3 18 18 3 3 3 16 16 16 13 13 36 2 2 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 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 14 14 14 14 14 14 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 13 13 13 13 14 14 14 14 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 16 16 16 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 10 29 10 29 15 17 15 17 16 18 16 18 1 7 1 7 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 4 1 4 1 4 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 38 39 40 38 39 40 15 37 15 37 41 42 43 41 42 43 14 37 14 150.4415 -85.5734 30.7065 -77.0171 46.9681 163.2479 -75.026 49.1591 165.8889 152.6553 -83.1596 33.5702 158.4172 -76.8167 41.0547 -68.4672 56.2988 174.1702 -90.6407 90.0531 87.3857 -91.9205 179.4298 0.4606 1.1715 -177.7976 -179.4014 -0.7079 -1.1435 177.5499 -1.4215 177.2034 177.8664 -3.5087 -179.6929 -57.3809 58.4003 55.0974 177.4094 -66.8093 -60.2051 62.1069 177.8882 -178.6369 -56.6339 59.4034 55.9974 178.0005 -65.9622 -59.4587 62.5444 178.5817 -54.1716 127.2307 179.4161 0.8184 64.6752 -113.9225 -59.9303 60.0636 179.9739 179.1741 -60.832 59.0783 62.5001 -177.506 -57.5957 -60.0082 60.0469 179.8563 179.5098 -60.4351 59.3743 62.3529 -177.592 -57.7826 -0.7272 179.9335 178.0975 -1.2419 -59.793 61.4004 -179.4357 121.5392 -117.2675 1.8965 0.6556 179.9847 -177.8555 1.4736 -61.7397 59.5541 179.1784 116.5724 -122.1338 -2.5095 0.0458 -179.2699 179.3718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:11,12,17,18,8,9,15,16,5,6,7,13,14,10,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.3,13.3,14.3,18.1/rA:43O1NNNCCCCCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s4s7;s8;s9;s3;s3;s13;s14s15;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709448 0.000000 2.784874 4.726568 0.000000 2.325874 3.585189 1.366842 0.000000 4.136894 1.462523 6.012503 4.761804 0.000000 2.967411 1.462274 4.756086 3.804899 2.402580 0.000000 2.404032 1.462418 3.695892 2.409760 2.402530 2.402550 0.000000 4.656032 2.453543 6.512605 5.246676 1.526661 3.756185 2.883880 0.000000 4.048683 2.453314 6.136740 5.280023 2.858179 1.526612 3.757210 4.229086 0.000000 1.230119 2.403929 2.381367 1.385339 3.718680 2.812784 1.512713 4.232116 4.193378 0.000000 6.166573 3.804065 7.941545 6.635657 2.516846 4.917935 4.282199 1.520800 5.138266 5.702374 0.000000 4.911008 3.803918 6.656644 5.994316 4.264586 2.516867 4.919016 5.703430 1.520968 5.107390 6.538126 0.000000 3.463549 5.672779 1.360537 2.414910 6.943120 5.897539 4.583489 7.214656 7.235398 3.271121 8.657465 7.836301 0.000000 3.461430 5.389038 1.360498 2.414894 6.718981 5.047942 4.583057 7.444685 6.312051 3.270793 8.861340 6.519435 2.239506 0.000000 4.365576 6.748095 2.204355 3.526141 8.087851 6.761194 5.776406 8.473272 8.016949 4.372082 9.936021 8.414604 1.377443 2.251836 0.000000 4.364389 6.599243 2.204288 3.526101 7.967119 6.311052 5.776135 8.598181 7.507061 4.371850 10.049039 7.670967 2.251707 1.377489 1.416858 0.000000 3.828250 5.815268 2.496566 2.946209 6.939767 6.382151 4.626268 6.891726 7.719395 3.574337 8.280792 8.551434 1.478337 3.650643 2.585080 3.705589 0.000000 3.823326 5.180568 2.496287 2.945821 6.430422 4.479721 4.624786 7.414759 5.638531 3.573101 8.746236 5.578885 3.650498 1.478284 3.705730 2.585304 4.974875 0.000000 4.727340 2.126251 6.185479 4.882045 1.097731 2.684518 2.689308 2.168089 3.261236 4.084676 2.747525 4.442350 7.211548 6.829345 8.348795 8.142882 7.278595 6.407029 0.000000 4.728995 2.129468 6.845025 5.663674 1.092352 2.683380 3.370287 2.088997 2.503390 4.528817 2.665152 3.901567 7.792222 7.450710 8.876084 8.688506 7.838772 7.062113 1.769047 0.000000 3.684326 2.117231 4.892035 3.884682 2.684817 1.098797 2.666751 4.112179 2.157318 3.220892 5.110118 2.746473 6.141747 5.094561 6.990769 6.436293 6.700231 4.330043 2.498013 3.072269 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4.075891 7.519722 5.313860 5.810941 8.453663 5.693703 4.677848 9.920750 5.440236 4.460027 2.135440 4.164281 2.798261 5.886100 1.102362 7.944482 7.800140 5.820724 4.234106 5.934993 6.731733 8.293193 8.409885 5.472446 6.800590 4.485672 10.250178 10.180077 10.631625 5.981666 4.415139 6.066549 5.067643 2.762919 6.270561 6.223139 6.579742 1.784525 1.784049 0.000000 0.6118527 0.2056471 0.1624319 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= 221 221 221 222 223 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 62581 LenC2= 11070 LenP2D= 34637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.33D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -786.306492957246 -786.455596236524 -0.149103279278 -786.574122386307 -0.118526149783 -785.876044071005 0.698078315301 -786.795254008585 -0.919209937580 -786.836059750544 -0.040805741959 -786.843021800162 -0.006962049618 -786.843266294656 -0.000244494494 -786.843297082385 -0.000030787729 -786.843299792266 -0.000002709881 -786.843261683847 0.000038108418 -786.843262008732 -0.000000324884 -786.843261986003 0.000000022729 -786.843262044161 -0.000000058158 -786.843262046820 -0.000000002659 -786.843262047159 -0.000000000339 -786.843262047200 -0.000000000042 -786.843262047193 0.000000000007 -786.843262047 18 7.843116891512e+02 -4.599429155768e+03 1.644155939292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41706766e-01 -5.30327936e-01 -1.65994950e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017515231 0.010133728 0.032403150 0.000082888 -0.004634274 -0.000108546 0.012489208 -0.007069487 -0.007803083 0.001186343 -0.000706987 -0.001301952 0.002530843 -0.020681217 0.013908515 0.010665330 0.010534474 0.010496837 -0.004078679 0.003495606 0.013353699 0.005965108 -0.007092123 -0.005669939 0.001862317 0.011258477 -0.001877261 0.011738467 -0.008961406 -0.023899674 0.006020451 -0.002119196 0.000992054 -0.003107382 0.006218293 0.002754860 -0.020672005 -0.031822980 0.017538204 -0.008564645 0.040151923 -0.008378000 -0.016447388 -0.005360821 0.007431174 -0.013282786 0.013075079 0.000834389 0.002821270 -0.004440982 0.000981250 0.003616953 0.003084464 -0.001950687 0.002537167 0.001747749 -0.015715773 0.000311185 0.007790380 0.002804952 0.001425720 0.004261459 -0.016133797 -0.005753728 -0.004160482 0.004186773 -0.000795354 -0.000807315 -0.016765259 0.008016438 -0.006535141 0.000356092 -0.003548242 0.002202751 0.005526640 -0.008658497 -0.003389713 -0.001480606 -0.001009279 -0.005092728 0.004715190 0.006067282 -0.006602997 -0.001685402 0.006853567 -0.002054649 -0.005966590 0.001942316 0.000609415 -0.007321472 0.006839552 0.003397385 0.002042936 0.003061043 -0.006457498 0.000750572 -0.000327244 0.002778513 -0.007167232 -0.006448930 0.004118263 0.002035020 0.004059536 0.005317624 0.002430526 -0.003568294 -0.002907819 0.002341148 -0.002422918 0.004624402 -0.000305896 0.003715146 -0.007219861 -0.005237832 0.006646643 -0.003573961 0.004702283 -0.003933802 -0.000390436 0.001407018 0.008041176 0.004020199 0.002165990 0.005169290 0.000966144 -0.007869844 -0.003530834 0.002295751 0.000479571 0.040151923 0.009031010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.860520051784 -786.870286448716 -0.009766396932 -786.870269651138 0.000016797578 -786.870307230641 -0.000037579503 -786.870309438735 -0.000002208094 -786.870302922981 0.000006515754 -786.870303139949 -0.000000216968 -786.870303177212 -0.000000037262 -786.870303371767 -0.000000194555 -786.870303397629 -0.000000025861 -786.870303398274 -0.000000000645 -786.870303398405 -0.000000000131 -786.870303398391 0.000000000014 -786.870303398 13 7.828472144545e+02 -4.540263068250e+03 1.615517639957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742255 -14.068701 -14.066338 -13.993620 -10.010841 -9.940835 -9.922199 -9.922172 -9.920988 -9.920118 -9.894971 -9.894945 -9.890316 -9.889804 -9.884505 -9.884404 -9.877102 -9.876867 -0.972957 -0.928449 -0.845117 -0.819191 -0.709771 -0.708015 -0.703056 -0.687253 -0.651909 -0.644995 -0.620865 -0.578501 -0.577849 -0.552920 -0.534578 -0.529494 -0.515326 -0.508447 -0.454790 -0.438421 -0.435802 -0.425173 -0.405691 -0.399922 -0.394742 -0.384172 -0.381826 -0.371920 -0.366796 -0.364168 -0.358347 -0.353391 -0.352727 -0.345014 -0.341753 -0.337459 -0.332514 -0.322903 -0.315148 -0.313838 -0.311146 -0.306202 -0.297170 -0.291284 -0.284871 -0.278735 -0.239746 -0.212283 -0.203338 -0.167277 -0.164554 -0.037972 0.001046 0.037753 0.050949 0.064830 0.077637 0.080239 0.090151 0.095964 0.099890 0.105216 0.112863 0.119734 0.126488 0.129154 0.134946 0.136456 0.141169 0.146264 0.150301 0.155557 0.158873 0.162587 0.166347 0.169978 0.173025 0.174538 0.177958 0.179367 0.182025 0.183668 0.188919 0.193109 0.199343 0.201713 0.210677 0.212544 0.217262 0.221255 0.229841 0.235537 0.238370 0.243730 0.255795 0.260289 0.265460 0.270732 0.279560 0.284196 0.291348 0.305337 0.307741 0.319434 0.324059 0.334706 0.338306 0.341518 0.342666 0.350299 0.356342 0.362696 0.372724 0.384835 0.386852 0.397538 0.399181 0.406237 0.410522 0.415379 0.422088 0.428531 0.436201 0.442439 0.453403 0.456417 0.458985 0.467735 0.489595 0.503259 0.526016 0.534121 0.542772 0.550830 0.568435 0.589222 0.602316 0.618701 0.653482 0.668677 0.686186 0.703578 0.712944 0.760692 0.774445 0.782054 0.804355 0.820374 0.832335 0.857386 0.860660 0.865045 0.873022 0.888601 0.917278 0.923566 0.926815 0.943704 0.954824 0.973741 0.981176 0.986441 1.005083 1.022352 1.036988 1.047433 1.059262 1.065979 1.081514 1.084401 1.086875 1.091558 1.097958 1.098947 1.107404 1.115814 1.119624 1.157494 1.164427 1.191665 1.211529 1.218008 1.231271 1.265293 1.274026 1.324835 1.343982 1.367983 1.384368 1.442019 1.449831 1.486369 1.549592 1.737705 22.387522 22.440102 22.462334 22.503059 22.536422 22.595585 22.601333 22.622929 22.630413 22.638956 22.659374 22.666296 22.673025 22.761475 31.444568 31.515686 31.548974 41.564841 29.116925 22.046283 22.046271 22.048996 15.957098 15.956506 15.957116 15.957177 15.958395 15.958527 15.956284 15.956445 15.958238 15.958194 15.957819 15.957807 15.956207 15.955669 2.200740 2.382610 1.760657 1.881456 1.363110 1.529751 1.513495 1.589907 1.388444 1.625643 1.431377 1.654297 1.603039 1.547633 1.538192 1.316621 1.433794 1.353488 1.305984 1.125804 1.372624 1.203427 1.019357 1.071027 1.284593 1.215303 1.124778 1.189980 1.050652 1.091006 1.133341 1.281445 1.809833 1.351858 1.342213 1.303291 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2.583559 2.633498 2.783326 2.880742 3.034382 2.855081 2.970630 2.974908 2.935414 2.910882 3.023424 2.749025 2.983271 3.057988 2.858316 2.903090 2.894525 2.696953 2.601053 2.686229 2.551451 2.606307 2.628554 2.734527 2.658686 2.617400 2.616267 2.709607 2.657439 2.668622 2.640878 2.656867 2.720210 2.655239 2.673970 2.643761 2.707092 2.652060 2.676286 3.173652 3.201413 2.830353 2.886215 3.639025 3.686834 3.857507 5.167005 57.405798 57.406364 57.410959 57.406512 57.413751 57.390779 57.406547 57.397668 57.396836 57.388383 57.377162 57.379551 57.381134 57.385391 80.093794 80.050745 80.071405 105.843386 7.828472144545D+02 PT6559S Mon May 1 21:45:43 2017 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 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 H H H -0.171473 -0.027127 -0.160261 -0.400330 -0.314363 -0.315095 -0.497468 -0.417292 -0.416594 0.199593 -0.695487 -0.698991 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6PY 6PZ 4 N 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 H 1S 2S 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 42 H 1S 2S 43 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 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 N 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 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S 1.13253 0.85914 0.97929 0.84658 1.30342 1.02966 1.04115 0.42985 0.36729 0.20048 1.15933 0.83095 0.82422 0.75891 0.88991 0.89541 1.23973 0.03542 0.03558 0.42306 1.15918 0.83105 0.82588 0.72407 0.90389 1.00161 1.16443 0.11717 0.12211 0.36459 1.15917 0.83113 0.82327 0.73330 0.89407 1.21350 0.98349 0.11985 0.48000 0.17366 1.17435 0.81421 0.73328 0.62697 0.81476 0.90782 0.90170 0.07049 0.11650 0.15856 1.17436 0.81417 0.73252 0.63563 0.93050 0.79332 0.89823 0.17103 0.00999 0.16241 1.17429 0.81413 0.72993 0.66724 0.84006 0.90889 0.90175 0.07832 0.18071 0.16932 1.17430 0.81426 0.72714 0.59954 0.87011 0.88733 0.89736 0.09631 0.12909 0.16560 1.17430 0.81426 0.72716 0.60093 0.90613 0.84941 0.90014 0.17705 0.04555 0.17023 1.17460 0.81398 0.79430 0.25043 0.87341 0.72791 0.86025 0.08426 0.16795 0.02845 1.17425 0.81439 0.72398 0.68555 0.87550 0.91124 0.91461 0.15197 0.21577 0.21716 1.17426 0.81438 0.72396 0.68681 0.91593 0.87251 0.91261 0.22455 0.14599 0.21270 1.17437 0.81422 0.76075 0.27539 0.84259 0.86352 0.85794 -0.04781 -0.11885 0.18873 1.17437 0.81422 0.76085 0.27390 0.90453 0.80507 0.85436 -0.04656 -0.12899 0.18861 1.17433 0.81426 0.74464 0.53005 0.91364 0.88798 0.83265 0.18620 0.06141 0.26665 1.17433 0.81426 0.74450 0.53163 0.89368 0.90697 0.83383 0.11453 0.13151 0.26968 1.17417 0.81436 0.72208 0.71369 0.93941 0.87368 0.92528 0.25239 0.16341 0.21348 1.17417 0.81435 0.72165 0.71812 0.92080 0.89171 0.92592 0.22390 0.19257 0.21336 0.51263 0.31276 0.51689 0.28277 0.51200 0.30926 0.51823 0.27104 0.51195 0.30949 0.51049 0.25244 0.51163 0.26133 0.51605 0.29212 0.51123 0.25662 0.51581 0.29282 0.49153 0.19952 0.51060 0.28391 0.51069 0.28064 0.51080 0.26588 0.51058 0.28421 0.51049 0.28037 0.51082 0.26617 0.51434 0.24084 0.51435 0.24068 0.50864 0.27616 0.50693 0.24415 0.50863 0.24886 0.50643 0.24260 0.50845 0.27850 0.50860 0.24900 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 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 H H H -0.189378 -0.092527 -0.214002 -0.411437 -0.318649 -0.322165 -0.464642 -0.361039 -0.365168 0.224460 -0.684416 -0.683701 0.389136 0.399645 -0.411808 -0.414917 -0.791957 -0.796536 0.174606 0.200342 0.178747 0.210735 0.178565 0.237066 0.227042 0.191828 0.232148 0.191374 0.308952 0.205490 0.208674 0.223328 0.205216 0.209143 0.223008 0.244823 0.244971 0.215197 0.248918 0.242504 0.250970 0.213053 0.242403 0.00000 7.79655893e-01 -7.67882984e-02 -1.69645905e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9817 -0.1952 -4.3120 4.7496 -109.7460 -102.8857 -115.4966 1.2156 -0.6072 3.1337 -0.3699 6.4904 -6.1205 1.2156 -0.6072 3.1337 -23.7117 -3.4691 -8.3102 -29.4963 -6.1336 16.9748 -8.9310 1.4039 7.7488 -3.3132 -6604.8475 -2252.6790 -359.9871 112.4204 -14.3614 40.2771 21.4943 89.0747 19.7740 -1404.7089 -1217.0355 -438.7891 9.6876 22.1007 16.5384 0 -786.8703034 6.144E-9 2.087E-5 -0.2750172,4.82547,-4.5504528,0.903803,-0.4514265,2.3298223 C01 [X(C14H25N3O1)] 0.7796559 -0.0767883 -1.696459 @ 0.000000951 -0.000006381 -0.000020324 0.000006649 -0.000014043 0.000090641 0.000084147 -0.000016715 0.000027803 -0.000064983 0.000053402 -0.000005999 0.000023705 0.000002865 -0.000059482 -0.000028391 0.000033828 -0.000054043 -0.000044420 0.000004464 0.000017007 -0.000018524 0.000034287 0.000009172 -0.000005413 -0.000002101 0.000026387 0.000048851 -0.000012735 -0.000004351 -0.000003875 -0.000022424 0.000004269 0.000015232 -0.000016720 -0.000003405 -0.000054994 -0.000005367 -0.000051547 -0.000028818 0.000006657 0.000002414 0.000027214 -0.000006027 0.000031372 0.000009831 -0.000001984 -0.000014334 0.000003053 -0.000004887 -0.000007501 0.000017769 0.000011804 0.000002294 0.000000716 0.000001372 0.000007353 -0.000018189 -0.000002144 0.000008706 -0.000008651 -0.000013403 0.000030283 0.000007860 -0.000000439 -0.000027130 0.000021241 -0.000009200 -0.000000716 0.000001116 -0.000006474 0.000006076 0.000000045 -0.000006000 -0.000003555 0.000013274 -0.000008758 0.000003924 0.000009181 -0.000008146 -0.000001630 0.000010809 0.000004166 -0.000012138 0.000000636 -0.000015086 0.000001681 -0.000003252 0.000001155 0.000004615 0.000001910 0.000001068 -0.000004913 -0.000000151 0.000008592 0.000004442 0.000001632 0.000008726 0.000012743 -0.000009321 0.000000582 -0.000009660 -0.000002738 -0.000000670 0.000004786 0.000000945 0.000001767 -0.000002079 -0.000001119 0.000001358 -0.000002435 -0.000004722 0.000006862 -0.000004016 0.000001180 0.000012882 -0.000002657 0.000005316 -0.000004103 -0.000002649 -0.000017511 -0.000009232 0.000000118 -0.000005660 -0.000004446 0.000007054 0.000007469 0.000001649 -0.000008573 226.1692999999999 AuxInfo=1/0/N:11,12,17,18,8,9,15,16,5,6,7,13,14,10,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.3,13.3,14.3,18.1/rA:43O1NNNCCCCCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s4s7;s8;s9;s3;s3;s13;s14s15;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000030206 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:11,12,17,18,8,9,15,16,5,6,7,13,14,10,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.3,13.3,14.3,18.1/rA:43O1NNNCCCCCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s4s7;s8;s9;s3;s3;s13;s14s15;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8146.inp" -scrdir="/scratch/" chk=000030206-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030206 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 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 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000084 0.000025 0.067499 0.026402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.244511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.0278967554 230 532 230 69 69 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 0 226.1692999999999 AuxInfo=1/0/N:11,12,17,18,8,9,15,16,5,6,7,13,14,10,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.3,13.3,14.3,18.1/rA:43O1NNNCCCCCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s4s7;s8;s9;s3;s3;s13;s14s15;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036784 0.000000 2.841615 4.796697 0.000000 2.338493 3.556494 1.393703 0.000000 4.304842 1.483745 6.152273 4.846017 0.000000 3.652102 1.483634 4.875403 3.764259 2.499481 0.000000 2.481946 1.468221 3.781751 2.452734 2.463249 2.469832 0.000000 4.534990 2.529370 6.786980 5.564536 1.544272 3.811423 3.179125 0.000000 4.389622 2.526154 5.936595 5.009424 3.192512 1.543765 3.792936 4.265129 0.000000 1.254309 2.506312 2.455487 1.405891 3.808322 3.083273 1.544361 4.341633 4.203291 0.000000 6.069984 3.892163 8.247882 6.981085 2.560313 5.010588 4.547391 1.544067 5.339114 5.825795 0.000000 5.457274 3.889108 6.484592 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3.638417 4.736457 1.774483 0.000000 3.244098 3.705398 2.074141 1.024025 4.853379 3.806064 2.566094 5.736785 5.205171 2.113722 7.041567 5.831707 3.047633 3.059122 4.158104 4.163414 3.402588 3.426828 4.783685 5.610366 4.004828 3.120294 2.117234 3.260033 6.117124 5.361150 5.363606 5.973016 0.000000 6.506036 4.215963 8.402779 7.079877 2.829931 5.307387 4.662517 2.202644 5.857802 6.071194 1.106869 7.198976 9.114472 9.366404 10.405857 10.543515 8.663279 9.229719 2.575426 3.164358 5.300325 6.211597 4.914736 4.129852 3.118906 2.551214 6.181967 5.260546 6.993536 0.000000 6.638846 4.211341 8.843360 7.571018 2.828904 5.074853 5.136671 2.200824 5.137788 6.413452 1.106616 6.444678 9.701483 9.605002 10.883935 10.830451 9.470867 9.252396 3.119599 2.599069 5.194395 6.095441 5.598217 4.834110 2.558330 3.106565 5.395306 4.314735 7.616778 1.786568 0.000000 6.504583 4.717969 8.824574 7.622586 3.523682 5.927309 5.258856 2.198525 6.191369 6.409664 1.104783 7.645983 9.453122 9.747533 10.679957 10.842579 8.996593 9.655485 3.789872 3.793984 6.217994 6.795464 5.834011 4.609930 2.545220 2.515564 6.225695 5.558939 7.766295 1.786444 1.785349 0.000000 6.149245 4.219609 6.942999 6.094257 4.715839 2.829415 5.273100 6.052787 2.203103 5.713832 6.887972 1.106864 8.341605 6.762964 8.969581 8.103089 9.085111 5.526804 5.094299 4.109053 2.585127 3.149992 5.321487 6.216909 6.019623 6.761848 3.118576 2.552561 6.013221 7.194364 6.527362 7.865750 0.000000 5.204321 4.202011 5.857959 5.290898 5.164957 2.826023 5.043486 6.357201 2.200067 4.985495 7.486960 1.106915 7.249551 5.430680 7.685169 6.689734 8.188517 4.093161 5.725626 4.819810 3.130408 2.580355 5.265019 6.055819 6.147066 6.890170 2.553659 3.107067 5.436574 7.912537 7.298500 8.363475 1.787587 0.000000 6.173369 4.714718 7.375854 6.690052 5.280509 3.522454 5.904468 6.317790 2.198555 6.099136 7.213963 1.104789 8.735403 7.046272 9.234600 8.290820 9.561603 5.768850 5.963285 4.612806 3.797059 3.780007 6.259647 6.772161 5.966766 7.076122 2.545967 2.518599 6.869322 7.762935 6.785084 8.046536 1.786548 1.785122 0.000000 5.368189 7.944118 3.298895 4.602924 9.257584 8.120874 6.856206 9.631742 9.038017 5.460349 11.087183 9.506579 2.208980 3.357230 1.089182 2.269652 3.031734 4.808953 9.493209 10.048043 8.706825 7.183085 6.976718 7.136991 9.628338 8.998840 8.651125 9.984486 5.138052 11.262491 11.792356 11.482614 10.054218 8.745672 10.283996 0.000000 5.320038 7.575143 3.298836 4.602981 9.038336 7.272686 6.873547 9.695832 7.893280 5.443060 11.216260 7.965906 3.357186 2.208941 2.269551 1.089175 4.809058 3.031366 9.404158 9.578084 7.855980 6.200136 7.014939 7.513880 9.562037 9.350890 7.518039 8.960666 5.146410 11.502771 11.698374 11.768033 8.544995 7.023797 8.623965 2.742851 0.000000 4.399626 5.982031 2.900495 3.018943 6.924387 6.570572 4.550450 7.253002 7.902815 3.828248 8.478362 8.721906 2.181409 4.190018 3.378832 4.399563 1.107790 5.398414 6.814004 7.907066 6.905790 5.965021 4.363253 4.513889 7.632779 6.458497 7.814456 8.598792 3.078993 8.366858 9.325519 8.899706 9.020830 8.302737 9.693920 3.807573 5.437363 0.000000 3.339533 5.516383 2.896590 3.033041 6.484010 6.305458 4.208232 6.525815 7.439893 3.250928 7.833755 8.429202 2.169654 4.158696 3.346989 4.359950 1.106994 5.353764 6.627570 7.473724 6.896979 5.767738 4.474261 3.997940 6.700601 5.680631 7.128618 8.097532 3.584783 7.924597 8.701175 8.107573 8.915778 8.066807 9.288252 3.771669 5.388662 1.786245 0.000000 4.855368 7.104325 3.442264 4.075382 8.132727 7.716297 5.760226 8.273598 8.881717 4.724196 9.564039 9.703164 2.135502 4.460115 2.798672 4.164562 1.102345 5.886138 8.193488 9.107009 8.226683 7.033686 5.825548 5.661239 8.472292 7.429081 8.594257 9.630376 4.463304 9.586907 10.434686 9.851824 10.154054 9.198606 10.586284 2.763437 5.067917 1.783964 1.784165 0.000000 3.183765 4.383776 2.897153 3.038047 5.850503 3.757589 4.270152 6.715174 4.153137 3.197168 8.193185 4.256018 4.156684 2.168300 4.355674 3.341955 5.353361 1.107354 6.381032 6.147229 4.462709 2.723936 4.598798 5.187427 6.514602 6.711776 3.844015 5.239360 3.615542 8.583869 8.453695 8.881424 4.930835 3.414971 4.952622 5.383728 3.765153 5.733853 5.399568 6.220577 0.000000 4.274570 4.923259 2.899311 3.015310 6.309953 4.117797 4.595841 7.414238 4.853491 3.772458 8.804076 4.699993 4.190599 2.181617 4.401758 3.381552 5.397338 1.108026 6.554994 6.628959 4.404894 3.030695 4.478676 5.600225 7.455827 7.385260 4.928426 5.915639 3.103986 8.990468 9.077362 9.609693 5.009126 3.808243 5.570553 5.440024 3.811584 5.493012 5.729900 6.271399 1.788462 0.000000 4.729455 6.062884 3.442266 4.075891 7.519722 5.313861 5.810941 8.453662 5.693703 4.677848 9.920750 5.440236 4.460026 2.135441 4.164281 2.798261 5.886100 1.102362 7.944482 7.800141 5.820724 4.234106 5.934994 6.731733 8.293194 8.409886 5.472446 6.800589 4.485672 10.250178 10.180078 10.631625 5.981667 4.415139 6.066550 5.067643 2.762919 6.270561 6.223139 6.579742 1.784525 1.784049 0.000000 C14H25N3O 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 0 226.1692999999999 AuxInfo=1/0/N:11,12,17,18,8,9,15,16,5,6,7,13,14,10,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.3,13.3,14.3,18.1/rA:43O1NNNCCCCCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6;s1s4s7;s8;s9;s3;s3;s13;s14s15;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6118527 0.2056471 0.1624319 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= 62581 LenC2= 11070 LenP2D= 34637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.33D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -786.360736746436 -786.494281714695 -0.133544968259 -786.601808575676 -0.107526860980 -785.923803453661 0.678005122015 -786.827341040194 -0.903537586533 -786.861203148015 -0.033862107821 -786.869792242688 -0.008589094673 -786.870211701238 -0.000419458550 -786.870240933598 -0.000029232361 -786.870245109432 -0.000004175834 -786.870308001023 -0.000062891591 -786.870308368570 -0.000000367547 -786.870308375164 -0.000000006594 -786.870308457969 -0.000000082805 -786.870308459175 -0.000000001206 -786.870308459394 -0.000000000219 -786.870308459400 -0.000000000006 -786.870308459394 0.000000000007 -786.870308459 18 7.828471920736e+02 -4.540263018087e+03 1.615517620799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206919. IVT= 180944 IEndB= 180944 NGot= 4160749568 MDV= 3807705730 LenX= 3807705730 LenY= 3807652389 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= 26565 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= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038495. 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= 26565 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= 1.11D-14 1.00D-09 XBig12= 2.23D+02 8.38D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 8.15D+01 3.57D+00. 129 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.97D-01 6.40D-02. 129 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 9.58D-05 1.06D-03. 58 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 5.97D-09 8.35D-06. 4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.94D-13 5.34D-08. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.40D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.914 -2.950 185.025 -6.653 3.548 130.466 315.504 -2.408 288.702 -15.742 8.285 251.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2402S Mon May 1 21:51:02 2017 -18.74226 -14.06870 -14.06634 -13.99361 -10.01084 -9.94084 -9.92220 -9.92217 -9.92099 -9.92012 -9.89497 -9.89494 -9.89032 -9.88980 -9.88451 -9.88441 -9.87710 -9.87687 -0.97296 -0.92845 -0.84512 -0.81919 -0.70977 -0.70802 -0.70306 -0.68725 -0.65191 -0.64500 -0.62086 -0.57850 -0.57785 -0.55292 -0.53458 -0.52949 -0.51533 -0.50845 -0.45479 -0.43842 -0.43580 -0.42517 -0.40569 -0.39992 -0.39474 -0.38417 -0.38183 -0.37192 -0.36680 -0.36417 -0.35835 -0.35339 -0.35273 -0.34501 -0.34175 -0.33746 -0.33251 -0.32290 -0.31515 -0.31384 -0.31115 -0.30620 -0.29717 -0.29128 -0.28487 -0.27874 -0.23975 -0.21229 -0.20334 -0.16728 -0.16455 -0.03797 0.00105 0.03775 0.05095 0.06483 0.07764 0.08024 0.09015 0.09596 0.09989 0.10522 0.11286 0.11974 0.12649 0.12916 0.13494 0.13646 0.14117 0.14626 0.15030 0.15556 0.15887 0.16259 0.16635 0.16998 0.17303 0.17454 0.17796 0.17937 0.18202 0.18367 0.18892 0.19311 0.19934 0.20171 0.21068 0.21254 0.21726 0.22126 0.22984 0.23553 0.23837 0.24373 0.25579 0.26029 0.26546 0.27074 0.27956 0.28420 0.29135 0.30534 0.30774 0.31943 0.32406 0.33471 0.33830 0.34153 0.34267 0.35029 0.35634 0.36270 0.37273 0.38484 0.38686 0.39754 0.39918 0.40623 0.41052 0.41538 0.42208 0.42853 0.43620 0.44244 0.45340 0.45641 0.45899 0.46774 0.48960 0.50326 0.52601 0.53412 0.54277 0.55082 0.56844 0.58922 0.60231 0.61870 0.65348 0.66868 0.68619 0.70358 0.71294 0.76068 0.77445 0.78206 0.80435 0.82038 0.83234 0.85738 0.86067 0.86505 0.87303 0.88860 0.91728 0.92357 0.92682 0.94371 0.95483 0.97374 0.98118 0.98645 1.00508 1.02235 1.03699 1.04744 1.05926 1.06598 1.08152 1.08440 1.08687 1.09156 1.09796 1.09895 1.10740 1.11582 1.11963 1.15750 1.16443 1.19167 1.21153 1.21801 1.23127 1.26529 1.27403 1.32484 1.34399 1.36799 1.38437 1.44202 1.44984 1.48637 1.54960 1.73769 22.38752 22.44010 22.46233 22.50306 22.53642 22.59558 22.60133 22.62293 22.63041 22.63896 22.65937 22.66630 22.67303 22.76147 31.44457 31.51569 31.54898 41.56483 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 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 H H H -0.189361 -0.092556 -0.213990 -0.411457 -0.318606 -0.322157 -0.464565 -0.361028 -0.365201 0.224424 -0.684417 -0.683706 0.389052 0.399670 -0.411803 -0.414887 -0.791939 -0.796554 0.174596 0.200327 0.178739 0.210743 0.178563 0.237050 0.227034 0.191819 0.232159 0.191382 0.308956 0.205490 0.208672 0.223328 0.205220 0.209146 0.223009 0.244824 0.244962 0.215198 0.248919 0.242506 0.250975 0.213057 0.242407 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 O N N N C C C C C C C C C C C C C C -0.189361 -0.092556 -0.213990 -0.102501 0.056317 0.067325 -0.048952 0.057824 0.058340 0.224424 -0.046926 -0.046332 0.389052 0.399670 -0.166979 -0.169925 -0.085317 -0.090115 0.00000 8.13512630e-01 -3.57169673e-02 -1.68191349e+00 2.15913812e+02 -2.95021019e+00 1.85025099e+02 -6.65342000e+00 3.54821921e+00 1.30465886e+02 -6.7062 -3.4648 -0.0004 0.0004 0.0007 1.4832 11.8649 25.4002 27.9750 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 4.4618 25.0046 27.8556 44.8812 57.6253 62.7087 69.7386 74.5280 78.0203 115.9377 132.5124 145.6276 159.2086 175.8746 211.2632 221.3435 225.9596 235.5244 275.7433 278.5718 295.5539 307.3693 312.3335 358.1895 360.3352 442.7860 478.0941 499.3231 516.6859 570.7300 598.1953 607.8378 622.1000 716.3485 723.8818 742.8836 748.7976 765.8023 794.6348 827.7176 835.7622 870.4420 872.5148 897.5165 917.9607 930.8174 960.7637 963.7051 970.2228 1031.3736 1035.8964 1041.6846 1044.0953 1047.9963 1048.7399 1080.9525 1089.2423 1113.8269 1117.8788 1139.1711 1170.6256 1199.1638 1218.8282 1222.7320 1245.7130 1256.7836 1266.7221 1285.7360 1290.6819 1309.4121 1315.9026 1321.0065 1356.5929 1362.7270 1369.5692 1379.3480 1389.6868 1391.8995 1399.1975 1403.9322 1407.6853 1443.2063 1455.7045 1462.2758 1465.4313 1466.8252 1469.7850 1473.0552 1475.9206 1476.8180 1477.3689 1479.1582 1479.3752 1487.6043 1488.7571 1550.4911 1592.7553 1655.4022 2781.2908 2833.5782 2845.8404 2961.8696 2966.0127 2971.6511 2972.8144 2987.0653 2988.2246 3008.9299 3030.8780 3030.9949 3035.3104 3039.1038 3043.7607 3046.7266 3071.5484 3073.0081 3076.8439 3077.0459 3094.9373 3095.6746 3202.8248 3222.6840 3493.4001 3.6844 4.0860 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