Gaussian 09 GINC-KIMIK2063 CBGUSER 000236778 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:8,9,5,6,10,7,3,4,2,1/E:(1,2)(3,4)(7,8)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s3;s4;s2s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1344.inp" -scrdir="/scratch/" chk=000236778.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236778 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 14 14 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 14.0030740 14.0030740 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 3 4 7 10 27 28 5 8 11 6 9 12 6 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 1.4997 1.5082 1.4892 1.4924 1.0147 1.0149 1.5487 1.5358 1.1185 1.5503 1.5313 1.1187 1.5367 1.1044 1.1002 1.1021 1.1023 1.5444 1.1097 1.1148 1.0954 1.0945 1.0948 1.0931 1.098 1.0962 1.1137 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 10 10 27 1 1 1 5 5 8 1 1 1 6 6 9 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 10 10 17 3 3 3 19 19 20 4 4 4 22 22 23 2 2 2 7 7 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 7 27 28 28 5 8 11 8 11 11 6 9 12 9 12 12 6 13 14 13 14 14 5 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 108.655 116.3975 113.2754 110.7561 110.3669 107.0589 103.8153 116.0065 106.376 110.9394 110.6641 108.8647 105.8559 108.6529 111.6707 112.4371 109.2334 108.9966 105.9482 109.9205 112.1624 110.437 111.8325 106.5882 106.5121 110.4419 111.6473 111.0615 110.9342 106.3141 108.615 113.9274 108.8351 110.6326 108.5047 106.1734 111.5643 111.7971 110.9694 107.7059 107.3884 107.1879 111.4954 110.961 111.3492 108.3135 108.1149 106.4051 108.2943 108.8299 113.5399 109.0009 110.5399 106.5419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 27 27 27 28 28 28 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 9 9 9 12 12 12 1 1 1 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 8 11 5 8 11 6 9 12 6 9 12 10 17 18 10 17 18 7 25 26 7 25 26 6 13 14 6 13 14 6 13 14 19 20 21 19 20 21 19 20 21 5 15 16 5 15 16 5 15 16 22 23 24 22 23 24 22 23 24 4 15 16 4 15 16 4 15 16 2 25 26 2 25 26 2 25 26 -30.1582 91.8109 -146.968 -159.4436 -37.4745 83.7466 19.6873 140.6606 -99.0863 150.6864 -88.3403 31.9128 -75.4759 48.3203 166.571 157.4928 -78.711 39.5397 -72.7063 168.9314 50.4626 168.9129 50.5505 -67.9183 28.7526 -90.5767 151.0314 -96.5265 144.1442 25.7522 142.5215 23.1921 -95.1998 -58.1042 62.5764 -177.8132 60.006 -179.3134 -59.7029 -177.986 -57.3054 62.305 -0.9907 -121.6885 120.2474 -119.4802 119.8219 1.7579 119.3848 -1.3131 -119.3771 -176.7813 -55.9507 62.3736 -59.9494 60.8811 179.2055 61.3211 -177.8484 -59.524 -17.1555 103.1437 -138.8477 101.8336 -137.8671 -19.8585 -139.6444 -19.3451 98.6635 -175.5568 -57.3032 59.478 58.7021 176.9557 -66.2631 -57.3943 60.8593 177.6405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4517 LenP2D= 15810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.55D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00248 0.00296 0.00348 0.00385 0.00460 0.00594 0.01322 0.02208 0.02651 0.02892 0.03966 0.04059 0.04249 0.04471 0.04613 0.04835 0.05298 0.05369 0.05439 0.05498 0.05541 0.05567 0.05595 0.05675 0.06136 0.06477 0.06702 0.06931 0.07141 0.08843 0.09385 0.10155 0.12005 0.12575 0.12967 0.14381 0.15823 0.15882 0.15947 0.15995 0.16014 0.16060 0.16199 0.16269 0.17304 0.19427 0.19737 0.21772 0.22604 0.25604 0.26370 0.27712 0.28124 0.28424 0.29362 0.30393 0.31260 0.31650 0.31929 0.32198 0.32405 0.32628 0.32851 0.33100 0.33433 0.33438 0.33528 0.33946 0.33989 0.34131 0.34315 0.34332 0.34410 0.36018 0.36868 0.45167 0.45640 RFO step: Lambda=-3.19191917D-08. 1 2 0.00092903 0.00000062 0.00000143 0.00000140 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 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 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 2.82195 2.83244 2.78390 2.79204 1.93698 1.93448 2.92438 2.93883 2.09262 2.95364 2.91458 2.11441 2.93973 2.08710 2.08708 2.08782 2.08659 2.91500 2.12179 2.08689 2.08966 2.08977 2.08993 2.09114 2.08755 2.08943 2.08818 2.11109 1.90053 2.06474 2.01004 1.99046 1.99934 1.95478 1.76523 2.01641 1.90246 1.96031 1.92826 1.88845 1.82279 1.94497 1.92811 1.97785 1.90389 1.88592 1.81301 1.90628 1.96176 1.92369 1.96936 1.88871 1.83795 1.92841 1.94166 1.93465 1.94962 1.87265 1.97012 1.96493 1.89713 1.90235 1.86901 1.85422 1.94783 1.94871 1.91879 1.88415 1.88576 1.87598 1.93150 1.91816 1.94756 1.90044 1.88068 1.88407 1.91523 1.89672 1.98371 1.88646 1.91202 1.86677 -0.67676 1.44437 -2.70872 -3.01564 -0.89451 1.23558 0.39702 2.53861 -1.64786 2.76365 -1.37795 0.71878 -1.12934 1.03362 3.08298 2.86314 -1.25708 0.79227 -1.11966 3.10413 1.02789 2.87877 0.81937 -1.25687 0.67676 -1.37560 2.81115 -1.48323 2.74760 0.65116 2.68964 0.63728 -1.45916 -1.05259 1.05795 3.13842 0.95996 3.07050 -1.13221 3.09303 -1.07962 1.00086 0.04870 -2.04127 2.16381 -2.07130 2.12192 0.04381 2.11020 0.02023 -2.05788 3.11679 -1.06679 1.02268 -1.11649 0.98312 3.07259 0.99537 3.09498 -1.09874 -0.45108 1.63475 -2.56098 1.58916 -2.60820 -0.52074 -2.58043 -0.49460 1.59285 -3.09826 -1.03249 0.99566 0.98791 3.05367 -1.20136 -1.01109 1.05467 3.08282 -0.00002 -0.00006 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00002 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0.00000 -0.00003 -0.00018 -0.00022 -0.00028 -0.00153 -0.00157 -0.00163 0.00041 0.00041 0.00033 0.00123 0.00123 0.00115 -0.00049 -0.00028 -0.00038 -0.00046 -0.00026 -0.00036 -0.00023 -0.00002 -0.00012 -0.00031 -0.00042 -0.00040 -0.00017 -0.00029 -0.00027 -0.00030 -0.00041 -0.00039 0.00095 0.00107 0.00103 0.00081 0.00093 0.00089 0.00101 0.00113 0.00109 -0.00020 -0.00021 -0.00019 -0.00009 -0.00010 -0.00008 -0.00028 -0.00029 -0.00027 -0.00028 -0.00044 -0.00040 -0.00045 -0.00061 -0.00057 -0.00039 -0.00054 -0.00050 0.00003 -0.00001 0.00012 -0.00007 -0.00012 0.00001 0.00013 0.00008 0.00021 -0.00006 -0.00005 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00006 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00009 0.00008 -0.00012 -0.00003 -0.00007 -0.00007 -0.00001 -0.00001 0.00001 -0.00002 0.00008 0.00000 0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00006 0.00014 -0.00007 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-0.00058 0.00154 0.00164 0.00159 0.00142 0.00152 0.00147 0.00166 0.00175 0.00171 -0.00021 -0.00018 -0.00020 -0.00012 -0.00009 -0.00011 -0.00033 -0.00031 -0.00032 -0.00085 -0.00099 -0.00091 -0.00084 -0.00098 -0.00090 -0.00080 -0.00095 -0.00087 -0.00006 -0.00013 0.00003 -0.00022 -0.00028 -0.00012 0.00004 -0.00003 0.00014 2.82164 2.83208 2.78357 2.79221 1.93706 1.93456 2.92437 2.93904 2.09266 2.95371 2.91458 2.11442 2.93972 2.08717 2.08699 2.08783 2.08658 2.91505 2.12185 2.08693 2.08964 2.08976 2.08989 2.09114 2.08755 2.08943 2.08818 2.11107 1.90103 2.06512 2.01041 1.99007 1.99909 1.95448 1.76532 2.01630 1.90261 1.96032 1.92824 1.88834 1.82283 1.94507 1.92822 1.97780 1.90381 1.88580 1.81297 1.90633 1.96174 1.92363 1.96936 1.88876 1.83785 1.92834 1.94174 1.93465 1.94968 1.87269 1.97028 1.96506 1.89717 1.90218 1.86896 1.85411 1.94777 1.94859 1.91886 1.88416 1.88582 1.87602 1.93146 1.91829 1.94753 1.90041 1.88071 1.88400 1.91504 1.89673 1.98371 1.88652 1.91208 1.86685 -0.67565 1.44550 -2.70770 -3.01602 -0.89486 1.23513 0.39537 2.53699 -1.64948 2.76343 -1.37814 0.71858 -1.12943 1.03352 3.08283 2.86142 -1.25881 0.79050 -1.11870 3.10512 1.02878 2.88080 0.82144 -1.25491 0.67659 -1.37572 2.81094 -1.48333 2.74755 0.65102 2.68967 0.63737 -1.45916 -1.05305 1.05737 3.13788 0.95956 3.06997 -1.13270 3.09254 -1.08023 1.00028 0.05024 -2.03963 2.16540 -2.06988 2.12344 0.04528 2.11185 0.02199 -2.05617 3.11658 -1.06696 1.02248 -1.11661 0.98303 3.07248 0.99504 3.09467 -1.09906 -0.45193 1.63375 -2.56190 1.58833 -2.60918 -0.52164 -2.58123 -0.49555 1.59199 -3.09832 -1.03262 0.99569 0.98769 3.05339 -1.20148 -1.01105 1.05465 3.08296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.003695 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.587154e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 3 4 7 10 27 28 5 8 11 6 9 12 6 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 1.4933 1.4989 1.4732 1.4775 1.025 1.0237 1.5475 1.5552 1.1074 1.563 1.5423 1.1189 1.5556 1.1044 1.1044 1.1048 1.1042 1.5426 1.1228 1.1043 1.1058 1.1059 1.1059 1.1066 1.1047 1.1057 1.105 1.1171 -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 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 3 3 4 10 10 27 1 1 1 5 5 8 1 1 1 6 6 9 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 10 10 17 3 3 3 19 19 20 4 4 4 22 22 23 2 2 2 7 7 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 7 27 28 28 5 8 11 8 11 11 6 9 12 9 12 12 6 13 14 13 14 14 5 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 108.8922 118.301 115.1667 114.0451 114.5535 112.0007 101.1403 115.5317 109.0031 112.3173 110.4812 108.1999 104.4381 111.4384 110.4724 113.3222 109.0851 108.0551 103.8778 109.2219 112.4003 110.2191 112.8362 108.2149 105.3069 110.4896 111.249 110.8471 111.7051 107.2952 112.8795 112.5823 108.6976 108.9969 107.0866 106.2391 111.6026 111.6527 109.9383 107.954 108.0461 107.4857 110.6667 109.9027 111.587 108.887 107.7552 107.9492 109.7348 108.6742 113.6581 108.0861 109.5507 106.9579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 27 27 27 28 28 28 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 9 9 9 12 12 12 1 1 1 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 5 8 11 5 8 11 6 9 12 6 9 12 10 17 18 10 17 18 7 25 26 7 25 26 6 13 14 6 13 14 6 13 14 19 20 21 19 20 21 19 20 21 5 15 16 5 15 16 5 15 16 22 23 24 22 23 24 22 23 24 4 15 16 4 15 16 4 15 16 2 25 26 2 25 26 2 25 -38.7754 82.7566 -155.1984 -172.7837 -51.2516 70.7934 22.7475 145.4514 -94.4152 158.3456 -78.9505 41.183 -64.7062 59.2223 176.6415 164.046 -72.0255 45.3937 -64.1517 177.8535 58.8938 164.9414 46.9467 -72.0131 38.7756 -78.816 161.0671 -84.9828 157.4257 37.3088 154.1049 36.5134 -83.6036 -60.309 60.6158 179.8185 55.0019 175.9267 -64.8706 177.2177 -61.8575 57.3452 2.7901 -116.9561 123.9769 -118.6766 121.5773 2.5102 120.9054 1.1592 -117.9078 178.5789 -61.1223 58.5951 -63.97 56.3288 176.0462 57.0306 177.3293 -62.9533 -25.845 93.6641 -146.7336 91.0524 -149.4386 -29.8363 -147.8475 -28.3385 91.2638 -177.5172 -59.1576 57.0469 56.6028 174.9624 -68.8331 -57.9312 60.4284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:8,9,5,6,10,7,3,4,2,1/E:(1,2)(3,4)(7,8)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s3;s4;s2s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765420 0.000000 1.499705 4.512160 0.000000 1.508162 4.919525 2.443487 0.000000 2.399347 5.952692 1.548710 2.473665 0.000000 2.440409 6.162214 2.463279 1.550296 1.536687 0.000000 1.489179 2.461620 2.540202 2.503431 3.769185 3.742250 0.000000 2.574388 4.674955 1.535766 3.335168 2.541085 3.327403 2.966533 0.000000 2.469178 5.329565 3.667658 1.531331 3.583181 2.561361 3.248215 4.774322 0.000000 2.463982 1.492415 3.158707 3.801960 4.566192 4.900591 1.544424 3.637608 4.304401 0.000000 2.108537 4.422952 1.118469 3.323063 2.207264 3.365819 2.958913 2.172635 4.290254 3.007776 0.000000 2.184514 4.982812 3.054683 1.118701 3.219039 2.190327 2.614655 3.473950 2.170653 4.119575 4.049125 0.000000 2.905510 6.363532 2.187163 3.081326 1.104387 2.183175 4.347802 3.416058 3.809947 4.897253 2.357252 4.019163 0.000000 3.338646 6.701121 2.212349 3.355759 1.100206 2.197582 4.570193 2.603080 4.566998 5.368696 2.808719 3.885873 1.767456 0.000000 3.202326 6.736616 3.087583 2.193509 2.189349 1.102092 4.288860 3.485988 3.297327 5.588068 4.105952 2.303972 3.013662 2.367105 0.000000 3.203732 6.930323 3.337209 2.208882 2.187876 1.102266 4.561801 4.366084 2.571523 5.633272 4.060068 2.938485 2.343349 2.809591 1.764109 0.000000 2.188520 2.708565 2.795104 2.970755 4.055575 4.047908 1.109717 2.608350 3.993567 2.196491 3.363362 2.725673 4.830505 4.642558 4.335474 5.011801 0.000000 2.128973 2.666921 3.464794 2.599300 4.463333 4.081406 1.114849 3.960790 2.905858 2.172804 3.942351 2.532348 5.005918 5.331354 4.599519 4.765024 1.778645 0.000000 2.853482 5.090923 2.189739 3.150453 2.804630 3.130092 3.169610 1.095354 4.671009 4.193321 3.098856 2.972796 3.852396 2.768840 2.971609 4.223724 2.603751 3.967654 0.000000 2.889028 3.926878 2.191990 3.903407 3.506123 4.227620 2.743408 1.094503 5.244581 3.123265 2.509691 3.943749 4.282708 3.671411 4.434248 5.268473 2.208151 3.786741 1.768323 0.000000 3.506926 5.563139 2.181874 4.210213 2.793005 3.860457 4.022527 1.094798 5.645619 4.518508 2.529818 4.411754 3.550850 2.458609 3.931460 4.819446 3.672160 5.040598 1.764975 1.762017 0.000000 3.436130 6.319682 4.497249 2.183253 4.132128 2.827817 4.206661 5.509327 1.093109 5.360405 5.212125 2.528335 4.368079 4.997881 3.326568 2.564856 4.821872 3.777038 5.245381 6.072393 6.332678 0.000000 2.691415 5.575922 3.726704 2.180282 3.537755 2.829151 3.672168 5.066095 1.098020 4.412917 4.106349 3.094208 3.437185 4.587352 3.774901 2.593417 4.567290 3.491644 5.167968 5.560591 5.836744 1.776179 0.000000 2.748232 4.757339 4.170519 2.183795 4.421777 3.518895 3.018814 5.176256 1.096232 3.969116 4.709919 2.516123 4.682244 5.425716 4.188334 3.656431 3.822316 2.349364 5.089178 5.437958 6.148141 1.772504 1.757065 0.000000 2.677823 2.130860 3.530340 3.931202 4.740508 5.031382 2.178442 4.371009 4.071191 1.113704 3.229457 4.455552 4.845046 5.665963 5.871931 5.575531 3.106870 2.500763 4.963404 4.033794 5.207490 5.152070 3.952349 3.690136 0.000000 2.717707 2.186725 2.846146 4.200825 4.336383 5.006739 2.195328 3.190806 4.918179 1.109743 2.417092 4.603151 4.623585 5.003771 5.682586 5.785022 2.587360 3.102622 3.977343 2.604662 3.879687 5.978841 4.920036 4.783833 1.782034 0.000000 4.130829 1.014750 4.664021 5.266014 6.159795 6.426342 2.772024 4.487597 5.897671 2.080966 4.644534 5.183673 6.692256 6.776176 6.869400 7.300016 2.601492 3.122691 4.847720 3.589310 5.321589 6.850314 6.242912 5.396434 2.977491 2.444290 0.000000 4.513377 1.014892 5.183029 5.744967 6.630310 6.949172 3.350311 5.419366 6.042979 2.076437 4.901165 5.909606 6.921097 7.392108 7.596798 7.662580 3.682452 3.550946 5.950103 4.638271 6.221258 7.062551 6.153893 5.445279 2.367337 2.539953 1.632161 0.000000 1.8614461 0.8841905 0.6677849 -9.90337 -9.88317 -9.88229 -9.87452 -9.86405 -0.83049 -0.79484 -0.70382 -0.68903 -0.63230 -0.61987 -0.57331 -0.53894 -0.50202 -0.47858 -0.43990 -0.42399 -0.41903 -0.39998 -0.37891 -0.36998 -0.36036 -0.34771 -0.34299 -0.33218 -0.32377 -0.31316 -0.30362 -0.28649 -0.28378 -0.27496 -0.27005 -0.26193 -0.17581 -0.14739 0.06118 0.07840 0.09750 0.10240 0.10480 0.11506 0.11826 0.12879 0.13188 0.13742 0.14533 0.14989 0.15951 0.16375 0.17235 0.18094 0.19196 0.19914 0.20267 0.20557 0.21560 0.22231 0.22574 0.23034 0.23869 0.25438 0.26304 0.27108 0.28103 0.29268 0.31889 0.32369 0.33289 0.34506 0.35369 0.35873 0.36964 0.37698 0.38666 0.41761 0.43576 0.43824 0.44751 0.46515 0.46563 0.48298 0.49429 0.50337 0.52056 0.54142 0.54785 0.57948 0.60582 0.64614 0.67741 0.75108 0.81562 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-0.02712 0.10758 0.06523 0.00949 0.09635 -0.07064 0.02219 -0.02618 0.02417 -0.00958 -0.04911 -0.04776 -0.01013 -0.01262 -0.07916 0.03534 -0.03900 0.01904 -0.00643 0.03996 -0.00488 -0.71816 0.01353 0.12937 -0.23219 -0.39022 0.44634 0.32207 0.67971 0.30844 -0.20348 -0.69009 0.83826 0.52025 -0.04608 0.10867 0.78594 0.22510 0.26410 -0.15118 0.41723 -0.07982 0.37010 0.01719 0.27659 -0.12726 -0.32980 0.20738 0.33129 0.11296 -0.00065 -0.11061 0.07316 -0.05799 0.24457 -0.03008 0.03516 -0.12844 0.10667 -0.16990 0.14743 -0.03104 0.11086 -0.18291 -0.04779 0.07554 0.25299 0.18386 -0.15023 -0.60205 -0.30910 -0.12007 -0.22427 0.52264 0.03236 0.99693 -0.95250 -0.05538 0.88832 -0.68087 0.67603 0.11275 -0.25939 -1.86733 -0.09607 0.54272 0.10986 -0.03500 0.19158 0.22746 -0.03317 0.01815 -0.04540 0.07758 -0.01258 -0.05366 -0.13524 -0.07427 0.08780 0.22319 -0.43026 0.34734 0.07398 -0.15553 0.09705 -0.07576 0.08800 -0.05096 -0.03163 0.00091 0.00834 -0.03749 0.02168 -0.00270 -0.00368 -0.07864 -0.00984 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.15949 0.83077 0.83340 0.78913 0.89748 0.93040 1.16003 0.08649 0.11329 0.34980 1.15943 0.83100 0.84575 0.79130 0.91289 1.16252 0.97581 0.17219 0.47906 0.21265 1.17442 0.81412 0.73529 0.53769 0.87660 0.79587 0.89936 0.06593 0.02312 0.12057 1.17442 0.81412 0.73601 0.53599 0.80800 0.86443 0.89727 0.02933 0.02293 0.12668 1.17429 0.81419 0.72559 0.63334 0.85950 0.89104 0.91565 0.09881 0.15797 0.21141 1.17428 0.81421 0.72505 0.62462 0.88998 0.87047 0.90894 0.15809 0.11896 0.21631 1.17436 0.81418 0.73521 0.62230 0.80426 0.94042 0.87939 0.02650 0.19014 0.14349 1.17422 0.81429 0.72748 0.68072 0.92204 0.90340 0.89950 0.24287 0.22157 0.17523 1.17426 0.81424 0.73071 0.67439 0.92028 0.88283 0.91322 0.23962 0.15484 0.22701 1.17437 0.81425 0.73287 0.62906 0.79468 0.92736 0.89003 0.05681 0.26403 0.16707 0.51699 0.26310 0.51782 0.27945 0.51635 0.25786 0.51706 0.26932 0.51800 0.26486 0.51652 0.25456 0.51770 0.29151 0.51065 0.25913 0.51497 0.26007 0.51738 0.26038 0.51430 0.26029 0.51590 0.27964 0.51163 0.26074 0.51592 0.26587 0.51103 0.25836 0.51919 0.28017 0.51265 0.23706 0.51234 0.22009 0.0242 1.8858 -0.1873 1.8953 -59.0896 -65.6755 -63.8077 -5.1991 -2.4018 -0.7435 3.7680 -2.8179 -0.9501 -5.1991 -2.4018 -0.7435 -25.3360 0.7923 9.7887 7.7407 19.8008 13.0702 -1.5012 -0.5028 4.5954 5.7337 -1340.0911 -760.8556 -211.9001 -90.4872 -57.7916 -10.1262 22.0691 -16.8126 17.0952 -400.9969 -271.1947 -166.4891 -21.4608 -12.0815 -5.7668 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 0 124.099 AuxInfo=1/0/N:8,9,5,6,10,7,3,4,2,1/E:(1,2)(3,4)(7,8)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s3;s4;s2s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792354 0.000000 1.493310 4.502365 0.000000 1.498865 4.960099 2.434343 0.000000 2.348995 5.908709 1.547516 2.479260 0.000000 2.420289 6.186549 2.443286 1.562998 1.555639 0.000000 1.473175 2.470139 2.546800 2.508951 3.754908 3.761093 0.000000 2.578840 4.808960 1.555163 3.239636 2.577035 3.205716 3.092639 0.000000 2.513017 5.385144 3.725731 1.542327 3.602126 2.594320 3.214978 4.733733 0.000000 2.513312 1.477486 3.144063 3.861772 4.505205 4.925001 1.542552 3.742602 4.422293 0.000000 2.129119 4.323142 1.107364 3.357807 2.195514 3.391605 2.898190 2.172682 4.442889 2.918035 0.000000 2.161401 5.048446 2.992916 1.118895 3.236136 2.199665 2.665796 3.281371 2.168041 4.182363 4.003125 0.000000 2.734972 6.138650 2.177157 2.987730 1.104448 2.197140 4.151467 3.490930 3.717395 4.676153 2.389199 3.951484 0.000000 3.333665 6.719106 2.217474 3.413518 1.104434 2.230105 4.648305 2.706238 4.607910 5.339045 2.726316 3.985973 1.789455 0.000000 3.152518 6.749585 2.983912 2.207382 2.205438 1.104829 4.318220 3.217491 3.341775 5.581387 4.021976 2.315783 3.068286 2.429892 0.000000 3.208846 6.964121 3.367472 2.216558 2.215792 1.104178 4.566447 4.279143 2.603285 5.686026 4.176177 2.936008 2.405059 2.803430 1.779105 0.000000 2.168250 2.688708 2.869280 2.916769 4.153369 4.081048 1.122804 2.810789 3.862425 2.183514 3.359050 2.654127 4.778138 4.879760 4.365137 5.017872 0.000000 2.105437 2.662157 3.463537 2.648725 4.436618 4.132584 1.104334 4.088998 2.833772 2.144773 3.865361 2.730291 4.739964 5.414581 4.722679 4.769471 1.781499 0.000000 2.879431 5.367137 2.215310 3.022816 2.814300 2.927680 3.415037 1.105801 4.559251 4.404254 3.106734 2.766222 3.874590 2.888053 2.605705 4.016032 2.958420 4.237323 0.000000 2.882465 4.082606 2.215983 3.767344 3.542338 4.097622 2.840751 1.105856 5.172441 3.263042 2.544580 3.669074 4.351058 3.777451 4.147362 5.179860 2.322370 3.875764 1.788747 0.000000 3.511957 5.633006 2.194234 4.158705 2.866422 3.788091 4.117488 1.105945 5.648362 4.553013 2.489440 4.271796 3.716204 2.582950 3.710027 4.785663 3.866129 5.146787 1.789862 1.783531 0.000000 3.472830 6.366100 4.550035 2.192718 4.194381 2.887694 4.172257 5.409329 1.106586 5.472257 5.369812 2.490327 4.370418 5.077613 3.393483 2.642722 4.657590 3.736943 5.039730 5.921859 6.292184 0.000000 2.776313 5.680156 3.839140 2.181539 3.522151 2.814804 3.663851 5.104470 1.104683 4.588647 4.358767 3.090162 3.302365 4.556324 3.769877 2.562157 4.503811 3.379036 5.106316 5.611883 5.909614 1.798962 0.000000 2.782702 4.800339 4.208800 2.203660 4.424117 3.557469 2.955587 5.142344 1.105679 4.083767 4.824376 2.542680 4.539979 5.467215 4.246809 3.695693 3.626284 2.229590 5.023080 5.360741 6.146116 1.786978 1.787644 0.000000 2.743583 2.109391 3.483651 4.044678 4.612779 5.065701 2.158441 4.434094 4.299043 1.105018 3.119041 4.592050 4.524595 5.531562 5.887230 5.651816 3.085392 2.451050 5.119417 4.147939 5.188902 5.394765 4.221983 3.949337 0.000000 2.755334 2.180740 2.807435 4.223647 4.261629 4.991976 2.186504 3.248439 5.043058 1.117139 2.311751 4.578905 4.462622 4.925946 5.589213 5.827134 2.575891 3.076143 4.116407 2.728233 3.854316 6.086311 5.143900 4.902986 1.785825 0.000000 4.144526 1.025006 4.714359 5.233952 6.191308 6.432720 2.763387 4.683737 5.838835 2.113700 4.635442 5.125993 6.579527 6.905261 6.843576 7.307208 2.544073 3.062029 5.164208 3.799272 5.489463 6.749843 6.274887 5.285494 2.998045 2.534790 0.000000 4.594463 1.023681 5.220477 5.833536 6.613573 7.013523 3.385359 5.598715 6.168215 2.118462 4.860358 6.011446 6.727052 7.413976 7.639204 7.747489 3.691555 3.542218 6.254839 4.860794 6.328171 7.182051 6.339766 5.559431 2.392615 2.617919 1.698445 0.000000 1.8425638 0.8709489 0.6668842 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4520 LenP2D= 15790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.82D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -424.263637648799 -424.342920569894 -0.079282921094 -424.530858607162 -0.187938037268 -424.531575452672 -0.000716845510 -424.534065304415 -0.002489851743 -424.534095459784 -0.000030155369 -424.534102798865 -0.000007339081 -424.534120982287 -0.000018183422 -424.534121283164 -0.000000300877 -424.534121292779 -0.000000009615 -424.534121338621 -0.000000045842 -424.534121339637 -0.000000001016 -424.534121339734 -0.000000000097 -424.534121339743 -0.000000000010 -424.534121339747 -0.000000000004 -424.534121340 15 4.224565039191e+02 -2.157009519669e+03 7.247274818819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53129765e-03 7.41940034e-01 -7.36768793e-02 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 7 7 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 0.006410352 0.000736557 -0.016473497 0.006943308 0.000803502 0.008179295 -0.003461724 0.002142903 0.010442390 -0.001487224 -0.001741767 0.004405521 -0.001644488 0.002938825 0.011157652 0.005011112 -0.002506973 -0.004733284 0.002827982 -0.007123594 0.017824683 -0.002552223 0.000214287 -0.002263479 -0.002090144 -0.002920002 0.000055018 -0.003445112 -0.011394077 -0.005730995 0.004458269 0.001818075 -0.005262991 -0.001289318 0.000611157 0.001736081 -0.000651823 -0.000979058 0.000656864 -0.000730634 0.003209717 -0.000868958 0.000220258 0.000502835 -0.002187861 -0.000000126 -0.001991686 0.000625015 0.000328030 0.003049383 -0.002866321 -0.000578461 0.006069478 0.003997893 0.003349628 -0.002751781 -0.006279046 -0.007108476 0.001241432 -0.001661325 0.002544129 0.005875954 0.003195090 0.006530507 -0.005189857 -0.004147782 0.001526022 0.003529169 0.003857623 -0.005329526 -0.003660634 -0.002340751 0.000610806 0.001784179 -0.006532328 0.001306485 0.003768662 0.000063537 -0.000699130 0.006498290 -0.013834174 -0.010998480 -0.004534978 0.008986131 0.017824683 0.005278365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.540803893775 -424.540822934464 -0.000019040689 -424.540822763041 0.000000171423 -424.540823057606 -0.000000294565 -424.540823062070 -0.000000004464 -424.540823063243 -0.000000001173 -424.540823063258 -0.000000000016 -424.540823063254 0.000000000004 -424.540823063 8 4.222468402379e+02 -2.153939596061e+03 7.233173121227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 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 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 -13.969694 -13.965749 -9.916113 -9.915265 -9.909905 -9.903157 -9.884497 -9.883849 -9.876788 -9.870244 -0.832603 -0.788516 -0.702089 -0.684982 -0.629044 -0.618578 -0.574162 -0.539785 -0.500988 -0.476297 -0.442852 -0.424470 -0.417485 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2.793784 2.930018 2.845905 2.791771 2.897291 2.670736 2.705531 2.604511 2.647925 2.664487 2.629988 2.626555 2.635304 2.676396 2.749465 2.720045 3.104390 2.944874 2.886779 3.069392 2.897098 3.876770 57.413345 57.410212 57.413252 57.405960 57.378188 57.390236 57.384763 57.375025 80.073474 80.072467 4.222468402379D+02 PT1234.500S 2017-12-15T18:52:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N 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 -0.150272 -0.542594 -0.042973 -0.009162 -0.481778 -0.500891 -0.330253 -0.761314 -0.731401 -0.450502 0.219906 0.202732 0.225790 0.213623 0.217140 0.228921 0.190796 0.230217 0.224959 0.222236 0.225409 0.204455 0.227631 0.218205 0.230608 0.200645 0.250295 0.267570 0.00000 -9.90316 -9.88450 -9.88385 -9.87679 -9.87024 -0.83260 -0.78852 -0.70209 -0.68498 -0.62904 -0.61858 -0.57416 -0.53979 -0.50099 -0.47630 -0.44285 -0.42447 -0.41748 -0.39854 -0.38105 -0.37357 -0.35836 -0.34484 -0.33954 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.15938 0.83090 0.82522 0.77208 0.89896 0.92941 1.18686 0.06890 0.10804 0.36270 1.15929 0.83124 0.83015 0.76561 0.91452 1.21564 0.94823 0.17943 0.55661 0.17563 1.17442 0.81412 0.73474 0.54651 0.88443 0.79548 0.89068 0.06947 0.02082 0.11648 1.17442 0.81413 0.73435 0.53842 0.80701 0.86228 0.89670 0.02295 0.01599 0.13558 1.17431 0.81418 0.72560 0.63910 0.85833 0.88920 0.90739 0.09774 0.18347 0.18621 1.17431 0.81422 0.72405 0.63603 0.88590 0.86994 0.89929 0.16378 0.13208 0.19863 1.17434 0.81420 0.73487 0.61027 0.80743 0.93874 0.88545 0.02118 0.18592 0.15210 1.17426 0.81433 0.72485 0.69027 0.91541 0.89823 0.89131 0.24577 0.21611 0.16979 1.17428 0.81427 0.72860 0.68471 0.91441 0.87414 0.91297 0.23639 0.14896 0.23108 1.17435 0.81427 0.73196 0.61976 0.79609 0.92105 0.90162 0.05136 0.22838 0.17261 0.52077 0.25520 0.51776 0.28907 0.51500 0.25947 0.51476 0.27661 0.51668 0.26594 0.51538 0.26098 0.51277 0.32128 0.51493 0.25649 0.51173 0.26349 0.51203 0.26905 0.50993 0.27280 0.51017 0.28589 0.50932 0.26783 0.51215 0.27433 0.51470 0.26166 0.51699 0.29172 0.50311 0.23825 0.50311 0.22098 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 N N 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 -0.142455 -0.576349 -0.047135 -0.001836 -0.475532 -0.498225 -0.324505 -0.740330 -0.719795 -0.411459 0.224031 0.193174 0.225523 0.208628 0.217384 0.223635 0.165949 0.228572 0.224782 0.218919 0.217262 0.203936 0.222849 0.213515 0.223641 0.191284 0.258633 0.275905 0.00000 -7.92181320e-02 6.07568947e-01 -1.46319728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2014 1.5443 -0.3719 1.6011 -58.5577 -65.8931 -63.4803 -4.3157 -1.1571 -0.0576 4.0860 -3.2494 -0.8366 -4.3157 -1.1571 -0.0576 -31.3158 -0.6954 7.9952 8.8117 14.5516 7.2463 -4.6092 -1.9101 3.9637 3.4680 -1323.0513 -755.6207 -226.0375 -75.1458 -25.4766 -13.1194 20.9754 0.8116 12.4721 -406.3599 -263.7659 -169.2959 -13.2533 -4.1262 -5.2728 0 -424.5408231 4.32E-9 2.115E-5 3.0378372,-2.4158679,-0.6219692,-3.2086253,-0.8602979,-0.0427892 C01 [X(C8H18N2)] -0.0792181 0.6075689 -0.1463197 @ 0.000019469 0.000008137 -0.000086732 -0.000005948 -0.000047758 -0.000003022 0.000005912 -0.000045863 0.000029898 -0.000075221 0.000007622 0.000055690 -0.000003660 0.000015654 -0.000024292 0.000021421 0.000008188 0.000007491 0.000056274 0.000008208 0.000040262 0.000000887 0.000032600 -0.000036797 0.000003270 0.000017446 -0.000003729 0.000015094 0.000033585 0.000016799 0.000001682 0.000012332 -0.000002004 0.000002102 -0.000013449 -0.000004893 0.000008337 0.000005277 0.000010988 -0.000012379 -0.000014313 -0.000011042 -0.000000049 -0.000012528 -0.000008394 -0.000000348 0.000003673 0.000000633 -0.000009541 -0.000003341 -0.000009677 -0.000006607 -0.000009767 0.000008201 0.000000164 -0.000011253 -0.000004956 0.000001805 -0.000010371 -0.000008394 -0.000004493 -0.000015138 -0.000022409 -0.000000652 0.000000522 0.000018166 -0.000001913 -0.000004267 0.000014426 -0.000000661 -0.000002632 0.000019305 0.000001286 0.000004019 0.000003469 -0.000006693 0.000001472 -0.000002081 0.000004612 0.000009631 -0.000006990 -0.000014150 0.000022315 0.000010083 124.099 AuxInfo=1/0/N:8,9,5,6,10,7,3,4,2,1/E:(1,2)(3,4)(7,8)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s3;s4;s2s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000236778 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:8,9,5,6,10,7,3,4,2,1/E:(1,2)(3,4)(7,8)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s3;s4;s2s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1994.inp" -scrdir="/scratch/" chk=000236778-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236778 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 14 14 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 14.0030740 14.0030740 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000057 0.062924 0.022760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.042582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.8346306108 136 312 136 40 40 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 28 28 28 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 0 124.099 AuxInfo=1/0/N:8,9,5,6,10,7,3,4,2,1/E:(1,2)(3,4)(7,8)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s3;s4;s2s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.792354 0.000000 1.493311 4.502365 0.000000 1.498865 4.960098 2.434343 0.000000 2.348996 5.908709 1.547516 2.479260 0.000000 2.420289 6.186549 2.443286 1.562998 1.555638 0.000000 1.473175 2.470139 2.546800 2.508951 3.754908 3.761093 0.000000 2.578840 4.808960 1.555163 3.239636 2.577036 3.205716 3.092639 0.000000 2.513017 5.385144 3.725731 1.542327 3.602126 2.594320 3.214978 4.733733 0.000000 2.513312 1.477486 3.144063 3.861771 4.505205 4.925001 1.542552 3.742602 4.422293 0.000000 2.129119 4.323142 1.107364 3.357807 2.195514 3.391604 2.898189 2.172682 4.442889 2.918034 0.000000 2.161401 5.048445 2.992917 1.118896 3.236137 2.199666 2.665796 3.281372 2.168041 4.182362 4.003125 0.000000 2.734972 6.138650 2.177157 2.987730 1.104448 2.197139 4.151466 3.490930 3.717395 4.676152 2.389199 3.951485 0.000000 3.333665 6.719106 2.217474 3.413517 1.104434 2.230105 4.648304 2.706237 4.607910 5.339044 2.726316 3.985973 1.789455 0.000000 3.152519 6.749585 2.983912 2.207382 2.205438 1.104830 4.318220 3.217491 3.341775 5.581387 4.021976 2.315784 3.068286 2.429892 0.000000 3.208847 6.964121 3.367472 2.216558 2.215793 1.104179 4.566448 4.279144 2.603285 5.686026 4.176177 2.936009 2.405059 2.803431 1.779105 0.000000 2.168250 2.688708 2.869281 2.916769 4.153370 4.081048 1.122805 2.810790 3.862425 2.183514 3.359050 2.654126 4.778138 4.879760 4.365137 5.017873 0.000000 2.105436 2.662157 3.463537 2.648725 4.436618 4.132584 1.104334 4.088998 2.833773 2.144773 3.865360 2.730291 4.739963 5.414580 4.722679 4.769472 1.781499 0.000000 2.879431 5.367136 2.215310 3.022816 2.814300 2.927680 3.415037 1.105800 4.559252 4.404253 3.106734 2.766223 3.874590 2.888052 2.605705 4.016033 2.958420 4.237323 0.000000 2.882465 4.082607 2.215983 3.767343 3.542338 4.097622 2.840751 1.105856 5.172441 3.263041 2.544580 3.669074 4.351057 3.777451 4.147362 5.179860 2.322370 3.875764 1.788746 0.000000 3.511958 5.633006 2.194234 4.158705 2.866423 3.788092 4.117488 1.105945 5.648362 4.553013 2.489440 4.271796 3.716205 2.582950 3.710027 4.785663 3.866130 5.146787 1.789862 1.783531 0.000000 3.472830 6.366100 4.550036 2.192719 4.194381 2.887694 4.172257 5.409329 1.106586 5.472257 5.369812 2.490328 4.370418 5.077613 3.393484 2.642722 4.657590 3.736943 5.039731 5.921859 6.292184 0.000000 2.776314 5.680156 3.839141 2.181539 3.522152 2.814804 3.663851 5.104470 1.104682 4.588647 4.358767 3.090163 3.302366 4.556324 3.769877 2.562157 4.503811 3.379036 5.106316 5.611883 5.909614 1.798961 0.000000 2.782702 4.800339 4.208801 2.203661 4.424117 3.557468 2.955587 5.142344 1.105679 4.083767 4.824376 2.542680 4.539979 5.467215 4.246810 3.695693 3.626284 2.229590 5.023080 5.360741 6.146117 1.786977 1.787643 0.000000 2.743583 2.109391 3.483650 4.044678 4.612779 5.065700 2.158440 4.434094 4.299043 1.105018 3.119040 4.592050 4.524594 5.531561 5.887229 5.651816 3.085392 2.451050 5.119416 4.147938 5.188902 5.394765 4.221983 3.949337 0.000000 2.755335 2.180739 2.807435 4.223647 4.261630 4.991976 2.186504 3.248439 5.043058 1.117138 2.311751 4.578905 4.462623 4.925946 5.589214 5.827135 2.575891 3.076143 4.116407 2.728233 3.854316 6.086311 5.143901 4.902986 1.785824 0.000000 4.144525 1.025007 4.714360 5.233952 6.191308 6.432720 2.763387 4.683737 5.838836 2.113700 4.635442 5.125992 6.579527 6.905260 6.843576 7.307208 2.544073 3.062029 5.164208 3.799272 5.489463 6.749843 6.274888 5.285494 2.998045 2.534790 0.000000 4.594462 1.023680 5.220476 5.833536 6.613573 7.013522 3.385358 5.598715 6.168215 2.118462 4.860357 6.011446 6.727051 7.413975 7.639203 7.747489 3.691554 3.542217 6.254838 4.860794 6.328170 7.182050 6.339766 5.559431 2.392614 2.617918 1.698445 0.000000 C8H18N2 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 0 124.099 AuxInfo=1/0/N:8,9,5,6,10,7,3,4,2,1/E:(1,2)(3,4)(7,8)/rA:28NNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s3;s4;s2s7;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8425637 0.8709490 0.6668843 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= 4656 NPrTT= 22842 LenC2= 4520 LenP2D= 15790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.82D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -424.278222137776 -424.353882384363 -0.075660246587 -424.537508852841 -0.183626468478 -424.538227639095 -0.000718786254 -424.540814425222 -0.002586786128 -424.540849665663 -0.000035240441 -424.540856922286 -0.000007256623 -424.540766533201 0.000090389085 -424.540766735437 -0.000000202236 -424.540766753894 -0.000000018457 -424.540766790924 -0.000000037030 -424.540766791853 -0.000000000929 -424.540766791887 -0.000000000034 -424.540766791881 0.000000000007 -424.540766792 14 4.222470420021e+02 -2.153939877768e+03 7.233174383634e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692301. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 8.70D+01 1.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 4.27D+00 2.80D-01. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 9.44D-03 8.82D-03. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 1.52D-06 1.53D-04. 32 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 4.25D-11 5.25D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 1.61D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.707 -0.290 99.539 -0.976 -0.720 85.021 157.590 0.924 149.459 -1.117 -2.574 145.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.200S 2017-12-15T18:56:44.000+01:00 -13.96968 -13.96575 -9.91610 -9.91527 -9.90990 -9.90315 -9.88450 -9.88384 -9.87678 -9.87025 -0.83260 -0.78852 -0.70208 -0.68498 -0.62904 -0.61858 -0.57416 -0.53979 -0.50098 -0.47630 -0.44285 -0.42447 -0.41749 -0.39854 -0.38105 -0.37358 -0.35836 -0.34483 -0.33954 -0.33153 -0.32273 -0.30995 -0.30903 -0.28955 -0.28086 -0.27688 -0.27194 -0.26511 -0.16910 -0.14547 0.06385 0.07865 0.09614 0.10467 0.10991 0.11240 0.11642 0.12979 0.13345 0.13726 0.14413 0.14625 0.16029 0.16347 0.17168 0.18412 0.19015 0.19502 0.20052 0.20654 0.21075 0.21915 0.22322 0.23222 0.24153 0.24605 0.26004 0.26765 0.27993 0.29201 0.30947 0.32109 0.33139 0.33717 0.34580 0.35819 0.37438 0.37894 0.38433 0.41018 0.42477 0.44066 0.44511 0.46371 0.46870 0.47786 0.48996 0.50935 0.52337 0.53061 0.55302 0.57397 0.59582 0.65101 0.68563 0.74558 0.82013 0.85546 0.88483 0.92769 0.93406 0.94513 0.95610 0.96341 0.97221 0.99376 1.01597 1.03288 1.03758 1.07390 1.08336 1.09022 1.11826 1.12791 1.13764 1.17278 1.18178 1.20384 1.21786 1.23835 1.30054 1.33337 1.35869 1.44713 1.47229 1.60189 22.47627 22.55876 22.57146 22.61909 22.64840 22.66153 22.67214 22.69612 31.47197 31.57024 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 N N 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 -0.142394 -0.576351 -0.047224 -0.002095 -0.475296 -0.498239 -0.324380 -0.740245 -0.719757 -0.411487 0.224050 0.193191 0.225469 0.208567 0.217383 0.223638 0.165924 0.228563 0.224759 0.218891 0.217240 0.203949 0.222864 0.213517 0.223645 0.191285 0.258629 0.275903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.142394 -0.041819 0.176826 0.191096 -0.041260 -0.057218 0.070107 -0.079355 -0.079427 0.003443 0.00000 5.74372715e-02 -6.16642188e-01 -1.15549935e-01 1.11707061e+02 -2.90245663e-01 9.95389413e+01 -9.75842770e-01 -7.20064284e-01 8.50214987e+01 -22.2739 -12.3337 0.0008 0.0009 0.0009 10.4276 41.7016 62.5671 83.3617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8062 62.5077 83.3078 131.6839 153.9409 196.2766 213.1209 235.5613 272.4415 282.2578 336.3284 359.0843 388.7409 411.9593 497.0554 590.1959 639.1960 655.0366 729.8802 777.7866 801.9072 853.3611 873.3718 921.4531 945.9286 951.2071 971.2713 1013.5967 1044.8859 1054.4604 1080.8541 1102.9980 1126.0167 1126.7011 1142.2812 1169.6211 1179.9145 1200.6603 1211.3588 1258.8720 1276.4103 1287.4414 1290.3018 1302.7213 1322.9193 1336.7650 1339.2358 1352.0179 1371.9287 1380.4852 1393.0002 1459.0609 1461.4994 1467.0487 1470.7906 1476.6509 1483.9073 1486.4328 1493.4570 1635.8385 2824.7410 2853.0744 2881.3691 2974.1026 2975.4897 2987.5827 3004.4828 3017.9306 3035.9514 3052.6616 3057.0022 3066.4437 3069.2476 3073.4694 3080.1949 3084.3975 3459.9840 3588.1982 2.3743 2.7881 2.0606 2.9073 2.2612 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