Gaussian 09 GINC-KIMIK2152 CBGUSER 000115876 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 285.6436999999998 0 1 AuxInfo=1/0/N:8,9,11,20,17,16,12,6,7,10,18,19,21,14,13,15,1,4,3,5,2/E:(1,2)(8,9)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ClONN2NCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s6;s7s8;s3;s10;s4s11;s4;s13;s5s14;s13;s14;s5s16;s15;s17;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22559.inp" -scrdir="/scratch/" chk=000115876.chk nprocshared=12 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 000115876 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 35 16 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 5 41 6 7 10 12 13 15 18 8 22 23 9 24 25 9 26 27 28 29 11 30 31 12 32 33 34 35 14 16 15 17 19 18 36 20 37 38 21 39 21 40 1.7212 1.3893 0.9728 1.4626 1.4627 1.4554 1.4537 1.2961 1.4187 1.3718 1.5216 1.0944 1.0977 1.5216 1.0976 1.0943 1.5256 1.0964 1.0947 1.0947 1.0964 1.5295 1.0973 1.0971 1.5253 1.0974 1.0962 1.0979 1.0978 1.4981 1.488 1.415 1.401 1.4044 1.3351 1.0803 1.3958 1.0867 1.0848 1.3945 1.088 1.3913 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 12 2 2 15 3 3 3 8 8 22 3 3 3 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 3 11 11 30 10 10 10 12 12 32 4 4 4 11 11 34 4 4 14 13 13 15 5 5 14 13 13 18 14 14 20 5 5 16 15 15 21 17 17 21 1 1 19 2 3 3 3 4 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 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 18 18 18 19 19 19 20 20 20 21 21 21 41 7 10 10 13 15 18 18 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 16 16 15 17 17 14 19 19 18 36 36 20 37 37 16 38 38 21 39 39 21 40 40 19 20 20 101.9316 105.0427 112.436 112.4462 114.2425 120.9026 118.8248 120.2726 102.9232 112.192 111.7794 111.5967 109.6924 108.5901 102.9633 111.9712 113.1568 109.745 109.982 108.8774 105.1508 110.8009 111.5333 109.7534 111.7539 107.8639 105.1703 111.4912 110.892 111.708 109.7356 107.8609 110.2245 110.8764 109.2903 110.5959 108.6565 107.1119 112.3426 109.8877 110.8579 108.9888 107.3869 107.2074 109.8554 111.637 111.9491 105.8929 106.423 110.7698 124.5338 118.2269 117.2393 118.8358 121.3342 119.83 119.8309 121.1899 118.9791 118.4641 125.3963 116.1395 120.2086 120.8913 118.9002 125.3573 113.7533 120.8895 120.6986 120.0454 119.256 120.2745 118.9966 120.729 120.0192 119.9716 120.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 41 41 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 13 13 13 12 12 2 2 18 18 2 2 15 15 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 4 4 16 16 4 4 14 14 13 13 17 17 13 13 15 15 5 5 14 14 13 13 36 36 14 14 37 37 15 15 39 39 17 17 40 40 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 13 13 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 15 18 8 22 23 8 22 23 9 24 25 9 24 25 11 30 31 11 30 31 11 34 35 14 16 14 19 14 19 16 38 16 38 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 12 32 33 12 32 33 12 32 33 4 34 35 4 34 35 4 34 35 15 17 15 17 18 36 18 36 5 19 5 19 20 37 20 37 21 39 21 39 5 38 5 38 21 40 21 40 1 20 1 20 1 19 1 19 -89.3542 90.5945 -42.2682 -162.3642 75.3762 -164.8639 75.0401 -47.2196 42.1383 -75.6814 160.8136 164.7275 46.9078 -76.5972 -178.3233 58.8746 -58.9737 63.3572 -59.4448 -177.2932 -179.9406 62.9003 -61.9313 -179.9997 -0.0366 179.9326 -0.0948 -0.0154 179.9573 -179.9362 0.0736 0.0129 -179.9774 25.225 -93.292 146.5317 145.7305 27.2135 -92.9628 -93.8822 147.6008 27.4245 -24.8843 -146.1243 93.6697 94.4914 -26.7486 -146.9546 -145.7538 93.0063 -27.1998 -0.2086 120.8894 -119.5368 119.0104 -119.8916 -0.3179 -121.371 -0.273 119.3008 179.2238 57.7045 -60.6217 -57.8099 -179.3292 62.3446 59.4897 -62.0295 179.6443 60.5604 -178.7472 -60.8222 -177.4082 -56.7158 61.2091 -61.5856 59.1068 177.0317 179.9243 -0.0736 -0.0391 179.963 -179.9299 -0.0612 0.0359 179.9046 0.0293 -179.9439 -179.9727 0.054 179.9807 -0.0254 -0.0171 179.9768 179.9742 -0.0015 -0.0529 179.9714 -0.0238 179.9658 -179.9045 0.0851 -0.0221 -179.9992 179.9839 0.0068 -179.9743 0.0144 0.0016 179.9903 -179.9877 0.0236 -0.0109 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 11806 LenP2D= 37030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00370 0.00451 0.00502 0.00710 0.00973 0.01008 0.01055 0.01250 0.01563 0.01722 0.01811 0.01879 0.02076 0.02094 0.02104 0.02137 0.02167 0.02171 0.02187 0.02209 0.02464 0.02598 0.02651 0.03490 0.03556 0.03697 0.04189 0.04582 0.04909 0.05059 0.05077 0.05181 0.05573 0.05643 0.05971 0.06020 0.06101 0.06238 0.07089 0.07207 0.08234 0.08309 0.08334 0.09279 0.09471 0.09618 0.11351 0.11577 0.12121 0.12877 0.13839 0.14525 0.15677 0.15947 0.15999 0.16007 0.16044 0.17276 0.19974 0.20650 0.20924 0.21983 0.22005 0.22325 0.22544 0.22979 0.23955 0.24414 0.24597 0.24962 0.25032 0.25368 0.28269 0.28842 0.29269 0.29807 0.30454 0.30925 0.31828 0.32324 0.33831 0.33937 0.33941 0.33967 0.33982 0.33995 0.34020 0.34088 0.34098 0.34184 0.34277 0.34301 0.34312 0.34352 0.34582 0.35032 0.35126 0.35164 0.35237 0.35615 0.35941 0.36667 0.38578 0.39142 0.41358 0.41773 0.44010 0.45580 0.45792 0.46670 0.47298 0.47894 0.49365 0.52470 0.56832 0.77261 RFO step: Lambda=-2.09171945D-07. 1 2 3 0.00179870 0.00000243 0.00000000 0.00000180 0.00000039 0.00000039 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 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.44569 2.72870 1.88868 2.80902 2.81003 2.79506 2.79835 2.50075 2.66308 2.62258 2.92892 2.08822 2.12036 2.93327 2.12019 2.08536 2.96260 2.08530 2.08678 2.08686 2.08517 2.91086 2.11657 2.09607 2.91096 2.09263 2.09061 2.10484 2.10879 2.82062 2.78022 2.70653 2.67885 2.68073 2.60032 2.06398 2.65811 2.06797 2.06409 2.64829 2.06265 2.66950 2.06557 1.83747 1.82198 1.98671 2.01177 2.08226 2.06984 2.03751 2.14200 1.81180 1.93025 1.94540 1.97653 1.91959 1.88107 1.81156 1.93902 1.93981 1.92638 1.96764 1.88015 1.82255 1.92758 1.94537 1.92481 1.96338 1.88062 1.82835 1.94149 1.92812 1.96220 1.92524 1.87907 1.96861 1.95179 1.87865 1.89402 1.89845 1.86908 1.95581 1.89989 1.92166 1.91779 1.88692 1.88032 1.91953 1.93011 1.94420 1.90289 1.90713 1.85864 2.06549 2.20992 2.00764 2.11786 2.11021 2.05506 2.05441 2.10807 2.12060 2.12398 2.09829 2.06091 2.12721 2.03703 2.11894 2.11186 2.00632 2.16492 2.05977 2.10564 2.11731 2.06479 2.11539 2.10298 2.06767 2.07680 2.13870 -1.58633 1.82402 -0.74468 -2.87000 1.32084 -2.95280 1.20506 -0.88727 0.73077 -1.33949 2.85037 2.92318 0.85291 -1.24041 -3.00217 1.14042 -0.90787 1.17630 -0.96430 -3.01259 -3.07612 1.10439 -0.95894 -3.12818 -0.00502 -2.99361 0.16339 -0.13777 3.01923 2.99241 -0.16224 0.13165 -3.02301 0.45585 -1.61318 2.58005 2.55003 0.48100 -1.60896 -1.62740 2.58676 0.49680 -0.42432 -2.54856 1.64878 1.65462 -0.46962 -2.55547 -2.52519 1.63376 -0.45209 -0.01883 2.09177 -2.09388 2.05208 -2.12050 -0.02296 -2.13111 -0.02050 2.07704 3.10045 0.97559 -1.08196 -1.01014 -3.13500 1.09064 1.01758 -1.10727 3.11836 1.13270 -3.03146 -1.00653 -3.03592 -0.91689 1.10804 -0.98816 1.13087 -3.12739 -3.11715 0.03522 0.04077 -3.09005 3.10814 -0.03447 -0.05136 3.08922 0.04860 -3.10852 -3.10344 0.02263 3.12408 -0.01240 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0.00001 0.00000 0.00016 0.00003 0.00019 -0.00033 -0.00038 -0.00037 -0.00042 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00015 -0.00017 -0.00001 0.00002 -0.00002 0.00001 3.44545 2.72901 1.88866 2.80905 2.81011 2.79515 2.79814 2.50076 2.66328 2.62254 2.92865 2.08822 2.12030 2.93320 2.12010 2.08535 2.96246 2.08525 2.08675 2.08683 2.08513 2.91076 2.11654 2.09603 2.91084 2.09260 2.09056 2.10486 2.10886 2.82060 2.78006 2.70644 2.67892 2.68068 2.60022 2.06397 2.65791 2.06800 2.06402 2.64818 2.06258 2.66951 2.06553 1.83702 1.82212 1.98645 2.01157 2.08227 2.06932 2.03765 2.14192 1.81169 1.93024 1.94552 1.97650 1.91964 1.88105 1.81163 1.93914 1.93971 1.92635 1.96755 1.88018 1.82256 1.92752 1.94539 1.92484 1.96324 1.88075 1.82851 1.94136 1.92826 1.96194 1.92531 1.87909 1.96858 1.95167 1.87861 1.89415 1.89845 1.86912 1.95582 1.89997 1.92165 1.91777 1.88678 1.88040 1.91956 1.93010 1.94459 1.90286 1.90697 1.85841 2.06554 2.20985 2.00765 2.11784 2.11027 2.05503 2.05441 2.10801 2.12065 2.12407 2.09825 2.06087 2.12720 2.03691 2.11906 2.11183 2.00644 2.16484 2.05971 2.10541 2.11759 2.06480 2.11545 2.10291 2.06771 2.07673 2.13873 -1.59153 1.82059 -0.74477 -2.87000 1.32081 -2.95258 1.20537 -0.88700 0.73000 -1.34033 2.84948 2.92206 0.85173 -1.24165 -3.00418 1.13835 -0.90992 1.17446 -0.96620 -3.01446 -3.07665 1.10390 -0.95939 -3.12843 -0.00592 -2.99206 0.16497 -0.13808 3.01895 2.99095 -0.16366 0.13211 -3.02250 0.45672 -1.61233 2.58076 2.55081 0.48177 -1.60834 -1.62663 2.58751 0.49741 -0.42304 -2.54700 1.65030 1.65607 -0.46789 -2.55377 -2.52379 1.63544 -0.45045 -0.02013 2.09027 -2.09547 2.05074 -2.12205 -0.02460 -2.13236 -0.02195 2.07549 3.09943 0.97454 -1.08315 -1.01123 -3.13612 1.08937 1.01663 -1.10826 3.11724 1.13342 -3.03077 -1.00621 -3.03511 -0.91611 1.10845 -0.98735 1.13165 -3.12697 -3.11765 0.03476 0.04085 -3.08992 3.10883 -0.03374 -0.05130 3.08931 0.04864 -3.10851 -3.10344 0.02260 3.12407 -0.01243 -0.00709 3.13960 3.10391 -0.07027 -0.02165 3.08735 -0.03086 3.12498 3.11170 -0.01566 -0.00859 3.14105 3.12767 -0.00588 3.14096 0.00513 0.03219 -3.10363 -3.12607 0.00973 0.00753 -3.13986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000021 0.009390 0.001799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.536722e-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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 5 41 6 7 10 12 13 15 18 8 22 23 9 24 25 9 26 27 28 29 11 30 31 12 32 33 34 35 14 16 15 17 19 18 36 20 37 38 21 39 21 40 1.8234 1.444 0.9994 1.4865 1.487 1.4791 1.4808 1.3233 1.4092 1.3878 1.5499 1.105 1.122 1.5522 1.122 1.1035 1.5677 1.1035 1.1043 1.1043 1.1034 1.5404 1.12 1.1092 1.5404 1.1074 1.1063 1.1138 1.1159 1.4926 1.4712 1.4322 1.4176 1.4186 1.376 1.0922 1.4066 1.0943 1.0923 1.4014 1.0915 1.4126 1.0931 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 6 6 7 12 2 2 15 3 3 3 8 8 22 3 3 3 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 3 11 11 30 10 10 10 12 12 32 4 4 4 11 11 34 4 4 14 13 13 15 5 5 14 13 13 18 14 14 20 5 5 16 15 15 21 17 17 21 1 1 19 2 3 3 3 4 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 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 18 18 18 19 19 19 20 20 20 21 21 21 41 7 10 10 13 15 18 18 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 16 16 15 17 17 14 19 19 18 36 36 20 37 37 16 38 38 21 39 39 21 40 40 19 20 20 105.2791 104.3916 113.83 115.2657 119.3046 118.5928 116.7407 122.7278 103.8084 110.595 111.4634 113.2466 109.9842 107.7775 103.7945 111.0975 111.1428 110.3733 112.7375 107.7247 104.4245 110.4422 111.4617 110.2832 112.4934 107.7514 104.7565 111.2391 110.4732 112.4258 110.3079 107.6629 112.7933 111.8292 107.6384 108.5191 108.7732 107.0901 112.0598 108.8559 110.1028 109.8815 108.1124 107.7345 109.9812 110.5873 111.3947 109.0277 109.2702 106.4922 118.344 126.619 115.0295 121.3445 120.9063 117.7464 117.7092 120.7833 121.5014 121.6953 120.2234 118.0813 121.8801 116.7131 121.4061 121.0007 114.9539 124.0409 118.0158 120.6442 121.3127 118.3035 121.2027 120.4921 118.4689 118.9919 122.5384 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 41 41 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 13 13 13 12 12 2 2 18 18 2 2 15 15 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 4 4 16 16 4 4 14 14 13 13 17 17 13 13 15 15 5 5 14 14 13 13 36 36 14 14 37 37 15 15 39 39 17 17 40 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 13 13 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 15 18 8 22 23 8 22 23 9 24 25 9 24 25 11 30 31 11 30 31 11 34 35 14 16 14 19 14 19 16 38 16 38 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 12 32 33 12 32 33 12 32 33 4 34 35 4 34 35 4 34 35 15 17 15 17 18 36 18 36 5 19 5 19 20 37 20 37 21 39 21 39 5 38 5 38 21 40 21 40 1 20 1 20 1 19 1 -90.8897 104.5089 -42.6669 -164.4391 75.6788 -169.1828 69.0451 -50.837 41.8702 -76.7471 163.3141 167.4857 48.8684 -71.0704 -172.0118 65.3411 -52.0172 67.3969 -55.2502 -172.6085 -176.249 63.2769 -54.9431 -179.2316 -0.2878 -171.5211 9.3618 -7.8939 172.989 171.4527 -9.2958 7.5428 -173.2057 26.1184 -92.4282 147.8258 146.106 27.5594 -92.1866 -93.2431 148.2103 28.4643 -24.3117 -146.0217 94.4679 94.8029 -26.9072 -146.4175 -144.6826 93.6073 -25.903 -1.079 119.8496 -119.9702 117.5758 -121.4956 -1.3154 -122.1034 -1.1747 119.0054 177.6426 55.8973 -61.9915 -57.8769 -179.6222 62.489 58.3032 -63.442 178.6691 64.8989 -173.69 -57.6699 -173.9453 -52.5342 63.4858 -56.6173 64.7939 -179.1861 -178.5995 2.0178 2.3361 -177.0466 178.0834 -1.9748 -2.9425 176.9993 2.7845 -178.1051 -177.814 1.2964 178.9969 -0.7103 -0.4074 179.8854 177.8409 -4.0353 -1.2423 176.8815 -1.749 179.07 178.308 -0.873 -0.4912 179.9694 179.2024 -0.337 179.9637 0.2957 1.8531 -177.8149 -179.1101 0.5562 0.4327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.6436999999998 AuxInfo=1/0/N:8,9,11,20,17,16,12,6,7,10,18,19,21,14,13,15,1,4,3,5,2/E:(1,2)(8,9)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ClONN2NCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s6;s7s8;s3;s10;s4s11;s4;s13;s5s14;s13;s14;s5s16;s15;s17;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337146 0.000000 10.408534 9.684198 0.000000 6.850846 5.525089 4.286902 0.000000 5.160127 1.389291 8.319340 4.138313 0.000000 10.776217 10.459907 1.462591 5.231751 9.114978 0.000000 10.405469 10.130484 1.462709 4.605845 8.742888 2.321460 0.000000 11.856514 11.797101 2.334465 6.414430 10.430713 1.521561 2.420255 0.000000 11.634877 11.606182 2.335238 6.090441 10.218776 2.419909 1.521600 1.525592 0.000000 9.247295 8.250062 1.455388 2.954933 6.893748 2.425309 2.425551 3.663643 3.663980 0.000000 9.217714 7.677238 2.448799 2.438403 6.331812 3.772225 2.934662 4.761704 4.357598 1.529507 0.000000 8.232945 6.184981 3.812216 1.453695 4.862121 4.961705 4.339212 6.122263 5.803643 2.537611 1.525256 0.000000 6.021292 4.232683 5.538590 1.296100 2.844441 6.411993 5.898586 7.654744 7.377987 4.154855 3.621480 2.310921 0.000000 4.523334 3.727983 6.563040 2.474997 2.451971 7.267850 6.791323 8.484699 8.220144 5.230854 4.913393 3.751209 1.498095 0.000000 4.014311 2.442807 7.886495 3.717874 1.418687 8.585086 8.176219 9.848009 9.615710 6.509480 6.120641 4.803850 2.508261 1.415021 0.000000 6.817960 3.638358 6.279019 2.391286 2.405020 7.237918 6.801778 8.524679 8.285361 4.877179 4.118804 2.596789 1.487979 2.549304 2.862836 0.000000 4.000233 4.879288 6.485981 2.964222 3.731289 7.034180 6.525102 8.138900 7.853718 5.310098 5.240956 4.408889 2.527861 1.401020 2.436682 3.847529 0.000000 6.398914 2.376913 7.582901 3.585439 1.371806 8.482920 8.103294 9.801230 9.587771 6.162782 5.453712 3.931871 2.427001 2.814451 2.420063 1.335124 4.215363 0.000000 2.703466 2.859508 8.936044 4.898918 2.459377 9.524815 9.138267 10.751353 10.527290 7.606977 7.335896 6.104860 3.794333 2.429017 1.404373 4.266737 2.792365 3.707442 0.000000 2.700157 5.086219 7.736620 4.358108 4.225918 8.165263 7.708052 9.223807 8.959672 6.616314 6.622851 5.798497 3.806221 2.424642 2.807258 4.972828 1.395779 5.053180 2.412627 0.000000 1.721223 4.253909 8.871174 5.156254 3.734852 9.340016 8.934310 10.472913 10.235966 7.653380 7.550287 6.521029 4.300077 2.802113 2.432358 5.142024 2.416983 4.852420 1.394467 1.391266 0.000000 11.265550 10.648377 2.132178 5.671014 9.346530 1.094437 3.292176 2.176878 3.328295 2.836293 4.195685 5.267795 6.769104 7.684653 8.925803 7.441381 7.575045 8.652027 9.905427 8.716267 9.812606 0.000000 9.989649 10.109742 2.129675 5.025959 8.776021 1.097705 2.714347 2.155397 2.947475 2.620732 4.074866 5.061538 6.135508 6.793215 8.112863 7.116184 6.403694 8.296051 8.934987 7.430988 8.635879 1.780094 0.000000 9.528828 9.716776 2.132030 4.266460 8.330082 2.719529 1.097589 2.953823 2.156015 2.622015 3.188546 4.356526 5.513308 6.202243 7.613024 6.603855 5.753362 7.848118 8.459446 6.849029 8.129222 3.772265 2.660796 0.000000 10.650205 10.095142 2.143777 4.630792 8.719996 3.294911 1.094261 3.315867 2.156533 2.861890 2.779867 4.202917 5.907352 6.891685 8.241893 6.697752 6.738762 8.007467 9.261304 7.963087 9.139759 4.156922 3.773420 1.783057 0.000000 12.832906 12.481155 2.873856 7.133523 11.126830 2.168401 3.155169 1.096359 2.158708 4.249969 5.254256 6.654620 8.371920 9.306902 10.643750 9.110728 9.063832 10.401718 11.611954 10.193895 11.409739 2.363112 3.018159 3.892042 3.855786 0.000000 11.967834 12.338099 3.248901 7.037496 10.979616 2.176266 3.189274 1.094667 2.182569 4.435838 5.637095 6.921378 8.241062 8.923089 10.290674 9.216705 8.430326 10.455620 11.087390 9.401070 10.687951 2.755106 2.344298 3.427736 4.147922 1.771046 0.000000 11.625075 12.053530 3.247545 6.578038 10.665969 3.185238 2.175836 2.182059 1.094743 4.433231 5.109360 6.484259 7.840982 8.531025 9.944180 8.872607 8.000659 10.144278 10.748488 8.996542 10.325645 4.157735 3.415276 2.342101 2.734859 2.905185 2.336223 0.000000 12.530493 12.216827 2.878993 6.702707 10.835167 3.158537 2.169576 2.158479 1.096356 4.254819 4.709610 6.221025 7.998610 8.951037 10.327342 8.781460 8.685116 10.106644 11.306405 9.840379 11.088660 3.875562 3.889197 3.017297 2.336896 2.266357 2.902163 1.771073 0.000000 8.340477 7.878849 2.111975 2.614518 6.512668 2.688498 2.693157 3.933265 3.934614 1.097308 2.173539 2.779934 3.772623 4.594550 5.930565 4.772220 4.458513 5.984147 6.902591 5.697994 6.805598 3.245371 2.417200 2.424829 3.277334 4.719943 4.484410 4.482335 4.725232 0.000000 9.496228 8.153031 2.092089 3.317141 6.854140 2.665016 3.368018 4.078052 4.407083 1.097130 2.148649 2.763105 4.326559 5.443872 6.603812 4.833803 5.677092 6.059301 7.737425 6.966995 7.894773 2.636637 2.895015 3.639332 3.836174 4.500395 4.831196 5.252421 4.944215 1.765288 0.000000 10.222465 8.275652 2.685610 3.380302 6.983309 4.050290 3.293428 4.916220 4.531066 2.164607 1.097363 2.149381 4.441202 5.828690 6.945326 4.641986 6.274892 5.956316 8.222558 7.665473 8.535058 4.313060 4.598301 3.843403 2.968641 5.188816 5.905653 5.411525 4.644303 3.078695 2.493725 0.000000 9.151528 7.979314 2.722557 2.666249 6.622106 4.098715 2.615373 4.829521 4.096702 2.175975 1.096162 2.127721 3.876642 5.025770 6.287903 4.544408 5.188605 5.848584 7.426028 6.527087 7.528680 4.742527 4.349035 2.739099 2.194652 5.411180 5.662015 4.691932 4.427741 2.538569 3.068487 1.765639 0.000000 8.556461 6.114034 4.555419 2.120247 4.864401 5.831684 4.909014 6.868620 6.377626 3.449381 2.109214 1.097855 2.656058 4.090278 4.984962 2.573923 4.881295 3.826818 6.318362 6.233883 6.848219 6.165985 6.016610 4.983376 4.536140 7.348069 7.722558 7.045403 6.663396 3.768794 3.734675 2.398823 2.390042 0.000000 8.558171 6.105867 4.064164 2.124042 4.857467 5.053735 4.899817 6.346245 6.267073 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4.443011 5.328475 7.987772 7.455078 6.769993 7.404580 3.391797 4.926848 5.373168 4.010611 4.455109 4.535329 4.892129 0.000000 7.323586 2.522855 8.671717 4.668174 2.097169 9.501079 9.374210 10.925444 10.852483 7.204195 6.558993 5.021906 3.503145 3.919664 3.395966 2.183855 5.334309 1.092270 4.548065 6.141124 5.784344 9.475889 9.325071 9.158407 9.270186 11.444143 11.591141 11.469110 11.360798 6.975791 6.997438 7.046996 7.005828 4.859744 4.736285 2.502321 5.950611 0.000000 2.916224 2.488859 9.898952 5.874084 2.710854 10.488917 10.122921 11.761309 11.538273 8.579901 8.347122 7.154201 4.734291 3.475575 2.186828 4.902311 3.924913 4.089370 1.091508 3.457158 2.178371 10.807348 9.872359 9.410643 10.188406 12.613540 12.098775 11.743726 12.317681 7.776103 8.732614 9.280835 8.376049 7.363928 7.338796 5.962896 5.018604 4.687748 0.000000 2.924881 6.174478 7.561893 4.913161 5.329655 8.020696 7.271114 8.920144 8.468714 6.693810 6.807157 6.364541 4.714146 3.461345 3.921195 5.949981 2.183202 6.177211 3.451456 1.093050 2.181123 8.696503 7.264208 6.289023 7.448109 9.939634 9.063255 8.349844 9.342166 5.661808 7.266549 7.904712 6.460777 6.883884 6.959727 6.907327 2.543145 7.221562 4.352247 0.000000 5.459476 0.999447 10.114716 6.051896 1.960750 10.699185 10.681990 12.133342 12.119350 8.665930 8.373217 6.955655 4.749523 4.160209 2.858414 4.169824 5.242825 2.915747 3.076428 5.380130 4.440170 10.764195 10.222968 10.185630 10.756108 12.828420 12.580932 12.541453 12.826098 8.086403 8.520104 9.118304 8.699964 7.087331 6.777830 4.995660 6.210959 2.968849 2.622918 6.419169 0.000000 0.4358582 0.1053624 0.0881070 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 11792 LenP2D= 36764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.09D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.45045438801 -1318.72377455576 0.726679832250 -1319.50411095080 -0.780336395040 -1319.84072094480 -0.336609994001 -1319.86902020821 -0.028299263410 -1319.89340302296 -0.024382814748 -1319.89520515630 -0.001802133347 -1319.89541026294 -0.000205106635 -1319.89543443638 -0.000024173441 -1319.89544133130 -0.000006894917 -1319.89568368931 -0.000242358009 -1319.89568264706 0.000001042246 -1319.89568409117 -0.000001444106 -1319.89568410626 -0.000000015096 -1319.89568418289 -0.000000076624 -1319.89568418748 -0.000000004592 -1319.89568418751 -0.000000000028 -1319.89568418755 -0.000000000046 -1319.89568419 18 1.315802735857e+03 -6.474547148209e+03 2.149242804685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567073994. IVT= 222968 IEndB= 222968 NGot= 2818572288 MDV= 2260185155 LenX= 2260185155 LenY= 2260118150 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04835260e-01 -7.83906818e-01 -8.17182117e-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 17 8 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 0.032256992 0.029853617 -0.002085497 0.019730304 -0.004166379 0.011162841 0.003621230 -0.009766741 -0.003361151 -0.014811557 0.025543723 0.003830648 -0.037335738 0.029359137 0.011039536 -0.008985190 -0.003535882 -0.003487678 -0.010960350 -0.002283077 0.008948860 -0.015071448 0.006202364 -0.010947039 -0.010539255 0.005927300 0.012686412 0.000357938 -0.015262215 0.005397542 0.004337514 0.002514576 -0.000162273 -0.029576082 0.007818249 0.004825535 0.017525785 -0.024069682 -0.003605415 -0.026018853 -0.026512181 0.002035980 0.012172820 -0.000545346 0.000042337 -0.002053328 0.026548390 0.001771271 0.002219619 0.004895824 -0.000156729 0.033685339 -0.029111617 -0.005342749 0.017498021 -0.005180972 -0.003701313 -0.014058333 0.014092425 0.002847772 -0.019779025 -0.028035209 0.000279922 0.002485760 -0.004639024 -0.005582845 0.010077005 0.010171369 -0.004549377 0.011557293 0.009146347 0.001469096 0.005051418 -0.004335534 0.003053410 -0.003629036 -0.001931112 -0.003004221 -0.002535474 0.005148482 -0.003829142 -0.001057063 0.004902311 0.004647992 -0.002357790 -0.002124177 0.003877450 0.010102654 0.009280173 0.000900568 -0.000117694 -0.003715391 -0.007122554 -0.005721107 -0.004250365 -0.000989641 -0.001467056 0.004313619 0.004405898 0.006277080 -0.008526214 0.002899763 0.005084620 -0.007805090 -0.006386109 -0.006012173 0.000562306 0.000831300 -0.005831375 -0.004265859 0.000545154 0.004972457 -0.006457396 -0.000077883 0.003761949 -0.002327691 0.000780677 0.000719393 0.005401357 0.000282952 0.014422736 -0.002834414 -0.024171297 0.037335738 0.011933570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.92851589196 -1319.92854877492 -0.000032882959 -1319.92854806473 0.000000710190 -1319.92854914059 -0.000001075861 -1319.92854926699 -0.000000126402 -1319.92854932732 -0.000000060330 -1319.92854933225 -0.000000004929 -1319.92854933236 -0.000000000111 -1319.92854933239 -0.000000000027 -1319.92854933 9 1.314374158379e+03 -6.427060650440e+03 2.126471487967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567073994. IVT= 222968 IEndB= 222968 NGot= 2818572288 MDV= 2260185155 LenX= 2260185155 LenY= 2260118150 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707587 -18.848471 -14.114162 -13.970257 -13.970130 -9.978311 -9.976503 -9.969292 -9.946151 -9.930725 -9.930023 -9.922368 -9.916822 -9.916328 -9.912396 -9.902503 -9.901084 -9.898024 -9.882684 -9.882604 -9.876509 -9.186614 -7.012371 -6.998683 -6.998271 -1.039122 -0.873211 -0.830885 -0.826726 -0.813801 -0.766790 -0.727740 -0.706894 -0.692061 -0.683144 -0.661058 -0.638433 -0.608336 -0.597964 -0.574406 -0.559530 -0.532244 -0.518375 -0.504941 -0.492077 -0.487912 -0.475880 -0.454393 -0.432664 -0.430229 -0.425287 -0.419997 -0.417549 -0.402365 -0.399228 -0.386282 -0.380647 -0.371775 -0.370973 -0.360044 -0.342546 -0.338378 -0.336129 -0.332571 -0.322515 -0.318871 -0.302106 -0.296846 -0.291916 -0.291713 -0.289664 -0.284569 -0.279137 -0.273535 -0.269441 -0.264566 -0.244295 -0.225350 -0.188575 -0.180839 -0.146737 -0.080916 -0.058474 -0.039576 -0.026297 -0.019526 0.026694 0.037358 0.083452 0.095597 0.097048 0.103551 0.106713 0.113475 0.114927 0.119041 0.124284 0.126852 0.132870 0.139999 0.144242 0.146727 0.149775 0.161146 0.166516 0.168609 0.173945 0.178326 0.180888 0.184143 0.192088 0.204233 0.217156 0.219170 0.226590 0.232278 0.235171 0.237793 0.242423 0.244852 0.248845 0.257225 0.259298 0.271817 0.277557 0.278378 0.281987 0.286576 0.289238 0.298813 0.306176 0.307502 0.314948 0.318943 0.322908 0.331130 0.337442 0.339045 0.341305 0.344995 0.353466 0.357697 0.369676 0.377892 0.380682 0.388842 0.392760 0.396600 0.398563 0.401386 0.402646 0.406145 0.413676 0.425715 0.428441 0.440292 0.451760 0.452426 0.457707 0.466181 0.483688 0.486558 0.494014 0.509968 0.517012 0.524687 0.540842 0.555765 0.562438 0.573349 0.586739 0.599810 0.618458 0.624823 0.644901 0.653678 0.661731 0.667305 0.685848 0.691552 0.705204 0.712503 0.736942 0.752220 0.760715 0.773897 0.794921 0.825415 0.841140 0.847208 0.871741 0.882307 0.890563 0.899705 0.903533 0.926706 0.933580 0.949179 0.954334 0.965412 0.971463 0.987758 0.991924 1.006171 1.013465 1.015198 1.026903 1.054264 1.077476 1.086124 1.108384 1.122795 1.127995 1.140172 1.147152 1.154405 1.164724 1.184706 1.199632 1.233143 1.237556 1.253858 1.284269 1.293830 1.315822 1.376657 1.410064 1.414331 1.454596 1.515081 1.548212 1.589149 1.630430 5.870618 5.904645 5.906285 8.809482 22.257741 22.452003 22.500445 22.526173 22.556495 22.578983 22.600386 22.615053 22.619549 22.647138 22.683117 22.686629 22.691316 22.696288 22.715284 22.771019 31.450886 31.562669 31.605708 41.413440 217.712230 137.016882 29.118492 22.046411 22.046269 22.048971 15.954068 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-0.00263 -0.00424 -0.03147 -0.03282 -0.00581 0.00244 0.00244 -0.00013 0.00410 -0.02623 -0.00423 0.00451 -0.00078 0.00453 -0.03037 -0.00950 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97462 1.01030 1.08822 0.92875 1.79425 1.79079 1.80248 0.22796 0.22821 0.22786 0.81528 0.77143 0.91422 0.79986 0.73344 0.98034 1.13254 0.85919 0.96730 0.94436 0.90101 1.36851 1.10296 0.25800 0.51169 0.32593 1.15946 0.83079 0.83683 0.75823 1.00504 1.09240 0.89841 0.18462 0.25504 0.06355 1.15974 0.83030 0.87507 0.78051 0.93052 1.08952 0.89007 0.01205 0.25187 0.27791 1.15923 0.83100 0.83271 0.71901 0.81826 1.00034 1.21430 0.09044 0.10223 0.40913 1.17437 0.81419 0.73377 0.61742 0.87562 0.89280 0.84970 0.09617 0.19295 0.11886 1.17436 0.81421 0.73319 0.62298 0.89152 0.85506 0.87474 0.11076 0.13189 0.14321 1.17432 0.81424 0.72621 0.61628 0.88752 0.91209 0.85098 0.15191 0.19869 0.10593 1.17432 0.81424 0.72579 0.62086 0.87099 0.91795 0.86131 0.12863 0.20778 0.12584 1.17434 0.81423 0.73356 0.61678 0.81074 0.91297 0.90367 0.06685 0.18999 0.12935 1.17429 0.81413 0.72441 0.63116 0.87206 0.89893 0.89103 0.09307 0.16051 0.15509 1.17433 0.81420 0.73000 0.65971 0.85810 0.84698 0.92928 0.08803 0.13551 0.21958 1.17438 0.81396 0.76585 0.37084 0.89479 0.89699 0.78499 -0.01013 -0.00009 0.20899 1.17432 0.81378 0.74985 0.49406 0.88330 0.92551 0.80587 -0.19543 -0.04090 0.20667 1.17435 0.81384 0.76224 0.34368 0.93986 0.82549 0.82124 -0.16393 -0.02478 0.19072 1.17428 0.81412 0.74319 0.53658 0.90270 0.92765 0.81422 -0.00505 0.10224 0.26221 1.17438 0.81398 0.75584 0.56792 0.95961 0.90218 0.74832 0.17789 0.05007 0.21258 1.17440 0.81408 0.76340 0.48078 0.91769 0.87289 0.80023 0.08773 0.10878 0.22302 1.17428 0.81407 0.74424 0.52889 0.94276 0.88764 0.81691 0.19166 0.01754 0.24465 1.17436 0.81408 0.75018 0.53732 0.88620 0.94929 0.78794 -0.04804 0.17329 0.22708 1.17451 0.81396 0.75161 0.65059 0.86628 0.83309 0.82954 -0.03165 -0.04145 0.23220 0.51765 0.26013 0.51215 0.31566 0.51176 0.31256 0.51855 0.26338 0.51621 0.25870 0.51521 0.28179 0.51521 0.28013 0.51622 0.26127 0.50858 0.28460 0.51663 0.28902 0.51179 0.28949 0.51429 0.27067 0.51205 0.27038 0.51125 0.29683 0.51303 0.24016 0.50668 0.20163 0.51012 0.22612 0.50802 0.20925 0.51120 0.23057 0.47935 0.14798 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 Cl O 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 -0.055872 -0.371497 -0.084387 -0.097554 -0.176636 -0.365858 -0.351942 -0.438169 -0.447711 -0.352474 -0.414681 -0.455715 0.099431 0.182969 0.317307 -0.272145 -0.362781 -0.242996 -0.362658 -0.251689 -0.078685 0.222219 0.172190 0.175680 0.218067 0.225087 0.203002 0.204653 0.222505 0.206822 0.194355 0.198720 0.215047 0.217576 0.191924 0.246812 0.291695 0.263752 0.282731 0.258238 0.372668 0.00000 6.97441818e-01 -9.32952052e-01 -9.26782121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7727 -2.3713 -2.3556 3.7835 -130.4484 -125.1381 -129.8108 -15.7838 -11.6635 4.9333 -1.9827 3.3276 -1.3450 -15.7838 -11.6635 4.9333 20.1846 -102.2807 -10.3855 -22.2308 -49.6735 -71.3588 -1.3442 -30.9774 -4.3510 19.7634 -12073.6268 -2688.7973 -463.7286 -529.2257 -323.4559 -318.7346 -26.9231 -34.8259 -49.9996 -2580.3983 -1976.5940 -547.9411 78.5887 -29.1284 -94.6264 0 -1319.9285493 9.267E-9 3.617E-5 -1.4740528,2.4740247,-0.9999719,-11.7348689,-8.6715466,3.6677984 C01 [X(C16H20Cl1N3O1)] 0.6974418 -0.9329521 -0.9267821 @ 0.000015576 0.000029973 0.000013098 0.000130345 0.000046796 0.000026422 -0.000044741 -0.000009885 -0.000005985 -0.000051639 -0.000011452 0.000042456 -0.000155600 -0.000082387 -0.000016770 -0.000016203 0.000043516 0.000000734 0.000014759 0.000033581 0.000015918 0.000035670 -0.000016951 -0.000001505 0.000023957 -0.000043526 -0.000001424 0.000035120 0.000010079 -0.000012149 0.000000872 -0.000026619 -0.000009060 0.000027335 0.000064092 -0.000008015 0.000063080 -0.000040200 -0.000046819 0.000010500 -0.000015524 -0.000005421 -0.000004957 0.000029812 0.000022092 0.000011991 0.000036241 0.000013882 0.000064640 0.000098222 0.000011141 -0.000004028 0.000018763 -0.000042683 0.000065829 0.000109329 0.000012582 -0.000034566 -0.000017731 0.000010818 -0.000076092 -0.000143272 -0.000001592 0.000000729 0.000014358 -0.000000442 -0.000018915 -0.000009768 0.000011011 -0.000024072 -0.000020459 0.000018301 -0.000010472 -0.000013270 -0.000007108 0.000022639 -0.000001964 0.000009694 0.000004303 -0.000000407 0.000022631 0.000013187 -0.000008010 -0.000019666 0.000003624 0.000014681 -0.000002253 -0.000021268 -0.000000649 -0.000005532 -0.000000779 0.000006794 0.000014128 0.000008734 0.000012507 -0.000000912 0.000018276 -0.000004371 -0.000022942 0.000001236 -0.000022134 -0.000022617 -0.000015878 -0.000020205 -0.000009023 -0.000001860 0.000005268 -0.000012869 -0.000011333 -0.000022285 0.000003974 -0.000017605 0.000021720 0.000008392 -0.000032580 -0.000027335 0.000001094 0.000017826 -0.000013856 0.000004036 -0.000047642 -0.000023472 -0.000007617 285.6436999999998 AuxInfo=1/0/N:8,9,11,20,17,16,12,6,7,10,18,19,21,14,13,15,1,4,3,5,2/E:(1,2)(8,9)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ClONN2NCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s6;s7s8;s3;s10;s4s11;s4;s13;s5s14;s13;s14;s5s16;s15;s17;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000115876 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.6436999999998 0 1 AuxInfo=1/0/N:8,9,11,20,17,16,12,6,7,10,18,19,21,14,13,15,1,4,3,5,2/E:(1,2)(8,9)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ClONN2NCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s6;s7s8;s3;s10;s4s11;s4;s13;s5s14;s13;s14;s5s16;s15;s17;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24225.inp" -scrdir="/scratch/" chk=000115876-Freq.chk nprocshared=12 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 000115876 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 35 16 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000045 0.130269 0.027078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.928285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.2864272221 258 596 258 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:8,9,11,20,17,16,12,6,7,10,18,19,21,14,13,15,1,4,3,5,2/E:(1,2)(8,9)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ClONN2NCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s6;s7s8;s3;s10;s4s11;s4;s13;s5s14;s13;s14;s5s16;s15;s17;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.651012 6.431432 2.825049 2.774450 4.106972 4.079422 1.120040 2.173284 2.770834 3.779348 4.460030 5.807283 4.876972 4.235772 6.072599 6.742574 5.415297 6.544349 3.325281 2.591386 2.514355 3.265930 4.865419 4.695863 4.642098 4.846484 0.000000 9.513404 8.352201 2.100525 3.403238 6.948970 2.651972 3.427359 4.098121 4.467425 1.109190 2.168577 2.774065 4.410824 5.448863 6.662901 5.053341 5.607518 6.292246 7.783115 6.873391 7.839914 2.546476 2.904925 3.706652 3.871318 4.493040 4.856047 5.321935 5.008139 1.793036 0.000000 10.203889 8.689960 2.731719 3.431413 7.302513 4.084015 3.450663 4.989458 4.667415 2.168304 1.107369 2.181594 4.572113 5.849276 7.109851 5.055636 6.108349 6.428036 8.334941 7.477269 8.459565 4.256096 4.678872 4.039699 3.115057 5.202190 6.001944 5.581150 4.759872 3.087474 2.510569 0.000000 8.926128 8.205075 2.797547 2.673180 6.796260 4.217822 2.825845 5.018797 4.320465 2.183586 1.106305 2.157865 3.951143 4.930140 6.302665 4.860419 4.874171 6.194814 7.362706 6.160412 7.269059 4.779245 4.510424 3.005970 2.339767 5.547390 5.896096 4.960837 4.610412 2.523828 3.090471 1.787880 0.000000 8.708814 6.526770 4.680030 2.143227 5.220057 5.951444 5.203388 7.067148 6.665837 3.506521 2.175376 1.113831 2.772749 4.167823 5.217052 2.942275 4.829689 4.267068 6.526858 6.209380 6.912581 6.147012 6.189922 5.345824 4.807923 7.467805 7.961128 7.397335 6.918989 3.808476 3.756145 2.461347 2.514459 0.000000 8.744898 6.453545 4.147096 2.154935 5.102776 5.104635 5.093913 6.453231 6.450997 2.779467 2.180086 1.115924 2.731882 4.154634 5.169039 2.844467 4.874703 4.151270 6.507781 6.259844 6.934232 5.062657 5.266898 5.237513 5.062845 6.832082 7.272017 7.256157 6.850449 3.094949 2.533398 2.537165 3.082962 1.786510 0.000000 7.981201 4.530468 6.403692 2.813083 3.379510 7.373012 7.153420 8.732691 8.612343 4.984997 4.175364 2.651955 2.230511 3.507823 3.953488 1.092211 4.738203 2.121627 5.368879 5.966850 6.195712 7.364876 7.383699 7.113614 6.989750 9.172914 9.505396 9.320608 9.023427 4.993478 4.824638 4.563437 4.720643 2.467378 2.364828 0.000000 4.981683 5.844910 5.331970 2.464863 4.573658 6.036055 5.231528 7.071952 6.622151 4.313635 4.278814 3.862450 2.693317 2.145175 3.417262 4.141779 1.094322 4.862098 3.927780 2.186399 3.427413 6.657682 5.497762 4.443011 5.328475 7.987772 7.455078 6.769993 7.404581 3.391797 4.926849 5.373168 4.010612 4.455110 4.535329 4.892130 0.000000 7.323586 2.522855 8.671717 4.668173 2.097169 9.501079 9.374209 10.925444 10.852483 7.204194 6.558993 5.021905 3.503145 3.919663 3.395966 2.183855 5.334309 1.092270 4.548065 6.141124 5.784345 9.475888 9.325070 9.158407 9.270186 11.444143 11.591140 11.469110 11.360798 6.975791 6.997438 7.046995 7.005828 4.859744 4.736285 2.502321 5.950611 0.000000 2.916224 2.488860 9.898953 5.874084 2.710855 10.488917 10.122921 11.761310 11.538273 8.579901 8.347122 7.154201 4.734291 3.475576 2.186828 4.902311 3.924913 4.089370 1.091508 3.457157 2.178371 10.807348 9.872359 9.410643 10.188406 12.613540 12.098775 11.743726 12.317681 7.776104 8.732614 9.280835 8.376050 7.363928 7.338797 5.962897 5.018604 4.687749 0.000000 2.924882 6.174479 7.561893 4.913161 5.329655 8.020696 7.271113 8.920144 8.468714 6.693810 6.807157 6.364540 4.714146 3.461346 3.921195 5.949981 2.183202 6.177211 3.451456 1.093050 2.181123 8.696502 7.264207 6.289023 7.448109 9.939634 9.063255 8.349844 9.342166 5.661808 7.266549 7.904711 6.460777 6.883884 6.959726 6.907327 2.543144 7.221562 4.352247 0.000000 5.459477 0.999448 10.114716 6.051896 1.960750 10.699186 10.681990 12.133343 12.119350 8.665930 8.373217 6.955655 4.749524 4.160210 2.858415 4.169824 5.242826 2.915748 3.076428 5.380131 4.440170 10.764195 10.222968 10.185630 10.756109 12.828420 12.580932 12.541454 12.826099 8.086403 8.520105 9.118304 8.699965 7.087332 6.777830 4.995660 6.210959 2.968849 2.622919 6.419169 0.000000 C16H20ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:8,9,11,20,17,16,12,6,7,10,18,19,21,14,13,15,1,4,3,5,2/E:(1,2)(8,9)/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ClONN2NCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s3;s6;s7s8;s3;s10;s4s11;s4;s13;s5s14;s13;s14;s5s16;s15;s17;s1s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4358582 0.1053624 0.0881070 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= 72890 LenC2= 11792 LenP2D= 36764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.09D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.51942510584 -1318.04020255488 1.479222550958 -1319.34228708364 -1.302084528763 -1319.85268647391 -0.510399390269 -1319.90207109963 -0.049384625720 -1319.92418506203 -0.022113962395 -1319.92751141415 -0.003326352129 -1319.92839209157 -0.000880677417 -1319.92850661659 -0.000114525014 -1319.92853779582 -0.000031179236 -1319.92854523524 -0.000007439422 -1319.92849296911 0.000052266137 -1319.92849261835 0.000000350759 -1319.92849304065 -0.000000422305 -1319.92849336530 -0.000000324645 -1319.92849347173 -0.000000106434 -1319.92849347399 -0.000000002256 -1319.92849347414 -0.000000000150 -1319.92849347418 -0.000000000045 -1319.92849347413 0.000000000054 -1319.92849347 20 1.314374280962e+03 -6.427060609630e+03 2.126471407972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567074422. IVT= 223396 IEndB= 223396 NGot= 2818572288 MDV= 2260184727 LenX= 2260184727 LenY= 2260117722 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863202. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 8.37D+02 2.04D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.80D+02 4.72D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.58D+00 1.20D-01. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.03D-03 2.48D-03. 74 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.88D-07 3.40D-05. 10 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.85D-11 4.14D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.13D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.74D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.007 -18.879 233.916 -20.417 -5.317 128.106 576.349 -34.680 427.951 -68.880 -17.039 214.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3043.100S 2017-08-29T01:54:05.000+02:00 -100.70760 -18.84847 -14.11416 -13.97026 -13.97013 -9.97831 -9.97650 -9.96930 -9.94615 -9.93073 -9.93002 -9.92237 -9.91682 -9.91633 -9.91240 -9.90250 -9.90108 -9.89802 -9.88268 -9.88260 -9.87651 -9.18662 -7.01238 -6.99869 -6.99828 -1.03912 -0.87321 -0.83088 -0.82673 -0.81380 -0.76679 -0.72774 -0.70689 -0.69206 -0.68315 -0.66106 -0.63843 -0.60834 -0.59796 -0.57440 -0.55953 -0.53224 -0.51838 -0.50494 -0.49208 -0.48791 -0.47588 -0.45439 -0.43266 -0.43023 -0.42529 -0.41999 -0.41755 -0.40237 -0.39923 -0.38628 -0.38065 -0.37177 -0.37097 -0.36004 -0.34254 -0.33838 -0.33613 -0.33257 -0.32251 -0.31887 -0.30211 -0.29685 -0.29191 -0.29171 -0.28966 -0.28457 -0.27914 -0.27353 -0.26944 -0.26456 -0.24430 -0.22535 -0.18858 -0.18084 -0.14673 -0.08092 -0.05847 -0.03958 -0.02630 -0.01952 0.02669 0.03736 0.08346 0.09560 0.09705 0.10356 0.10672 0.11347 0.11493 0.11904 0.12429 0.12686 0.13287 0.14000 0.14424 0.14673 0.14978 0.16115 0.16652 0.16861 0.17395 0.17833 0.18089 0.18415 0.19209 0.20424 0.21716 0.21917 0.22660 0.23228 0.23517 0.23780 0.24241 0.24484 0.24883 0.25724 0.25930 0.27182 0.27757 0.27838 0.28199 0.28657 0.28924 0.29882 0.30618 0.30750 0.31496 0.31893 0.32291 0.33112 0.33743 0.33905 0.34131 0.34500 0.35348 0.35771 0.36968 0.37789 0.38068 0.38884 0.39276 0.39660 0.39855 0.40137 0.40264 0.40616 0.41369 0.42571 0.42844 0.44030 0.45177 0.45244 0.45772 0.46619 0.48368 0.48657 0.49402 0.50998 0.51702 0.52470 0.54084 0.55577 0.56245 0.57336 0.58673 0.59981 0.61846 0.62483 0.64491 0.65369 0.66174 0.66730 0.68585 0.69154 0.70521 0.71251 0.73695 0.75221 0.76071 0.77390 0.79492 0.82542 0.84115 0.84721 0.87175 0.88230 0.89057 0.89970 0.90353 0.92671 0.93359 0.94918 0.95434 0.96541 0.97147 0.98776 0.99193 1.00617 1.01346 1.01520 1.02691 1.05427 1.07748 1.08613 1.10838 1.12279 1.12798 1.14017 1.14715 1.15440 1.16472 1.18470 1.19963 1.23314 1.23756 1.25386 1.28427 1.29383 1.31584 1.37666 1.41006 1.41433 1.45460 1.51509 1.54821 1.58915 1.63043 5.87061 5.90467 5.90628 8.80946 22.25774 22.45200 22.50045 22.52617 22.55650 22.57898 22.60039 22.61505 22.61955 22.64714 22.68312 22.68663 22.69132 22.69629 22.71528 22.77102 31.45089 31.56267 31.60570 41.41344 217.71222 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 Cl O 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 -0.055894 -0.371500 -0.084466 -0.097573 -0.176586 -0.365739 -0.351807 -0.438172 -0.447700 -0.352390 -0.414735 -0.455680 0.099403 0.183150 0.317258 -0.272113 -0.362778 -0.243035 -0.362801 -0.251703 -0.078658 0.222198 0.172139 0.175641 0.218022 0.225081 0.202987 0.204636 0.222496 0.206802 0.194333 0.198722 0.215051 0.217569 0.191917 0.246807 0.291686 0.263765 0.282748 0.258242 0.372672 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 Cl O N N N C C C C C C C C C C C C C C C C -0.055894 0.001173 -0.084466 -0.097573 -0.176586 0.028598 0.041857 -0.010104 -0.020569 0.048745 -0.000961 -0.046194 0.099403 0.183150 0.317258 -0.025306 -0.071092 0.020730 -0.080054 0.006539 -0.078658 0.00000 -6.64659678e-01 -1.01032112e+00 8.67979220e-01 3.10007046e+02 -1.88787884e+01 2.33916310e+02 -2.04174600e+01 -5.31651587e+00 1.28105960e+02 -14.4470 -5.8143 -0.0009 0.0002 0.0006 2.6519 10.8726 14.4948 22.5353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8031 13.8205 22.2131 31.0275 64.1402 77.5773 88.8616 114.0448 115.7907 129.8197 169.1700 180.1464 211.7072 224.0711 236.4365 288.5688 306.5434 321.5403 329.4675 335.2592 365.7770 395.1576 405.5700 406.7569 475.6485 498.4088 504.4175 560.9620 568.4294 611.1280 632.0081 646.0865 647.1327 696.2876 726.1658 743.5675 749.1411 781.1872 802.5419 830.7066 837.9963 847.0007 852.1881 864.2427 879.2125 897.1264 906.1617 920.7406 961.7684 967.8764 986.9625 994.0056 1030.0414 1059.3118 1064.7880 1070.9890 1083.2877 1091.6127 1100.0643 1125.3513 1130.8807 1139.4325 1144.4749 1181.5550 1187.7173 1188.9862 1207.6853 1227.7572 1231.8032 1242.0735 1242.8698 1279.0207 1287.3708 1292.1163 1299.0594 1310.4197 1327.7383 1331.7538 1332.8884 1347.4496 1350.7555 1381.5950 1382.3063 1394.2352 1439.4560 1447.5345 1455.3514 1462.8959 1463.2442 1471.2229 1477.8589 1479.1498 1494.8891 1548.2749 1556.5497 1602.5868 1623.1743 2825.4966 2838.3374 2863.5125 2892.0930 2944.9715 2990.3738 2996.4930 3007.5985 3019.9280 3032.1010 3045.8455 3058.3699 3063.2841 3088.5214 3156.7758 3173.0690 3178.2486 3189.2985 3195.2455 3438.8110 3.7139 3.7903 1.9244 3.1644 5.0849 3.9969 5.4005 4.1786 4.3203 2.9137 4.7585 6.1350 2.7884 5.4101 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