Gaussian 09 GINC-KIMIK2063 CBGUSER 000283941 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:17,18,19,10,14,12,13,15,16,7,9,5,11,6,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s5;s2s6;s7s9;s10;s11s13;s3s7;s4s9;s13;s15;s16;s10;s12;s14;s17;s17;s17;s18;s18;s18;s1;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9632.inp" -scrdir="/scratch/" chk=000283941.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 000283941 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 8 29 11 33 15 16 6 7 10 8 11 12 15 9 12 16 13 20 14 21 14 17 22 18 19 23 24 25 26 27 28 30 31 32 1.3375 1.1048 1.353 1.0105 1.2103 1.2454 1.4348 1.4457 1.4073 1.4286 1.4319 1.3702 1.4978 1.4107 1.4248 1.4536 1.397 1.0879 1.3926 1.0947 1.4071 1.4912 1.088 1.5016 1.4909 1.1008 1.1019 1.0983 1.0977 1.1 1.0994 1.101 1.0997 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 6 6 7 5 5 8 5 5 12 1 1 6 8 8 12 5 5 13 2 2 6 7 7 9 10 10 14 11 11 13 3 3 7 4 4 9 13 13 13 23 23 24 15 15 15 26 26 27 16 16 16 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 33 7 10 10 8 11 11 12 15 15 6 9 9 12 16 16 13 20 20 6 14 14 9 21 21 14 17 17 13 22 22 7 18 18 9 19 19 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 112.4184 114.4223 118.2057 119.5584 122.2307 118.3891 117.5969 124.002 121.3906 120.5038 118.0974 116.2012 121.1609 122.6372 117.5447 119.1723 123.2825 121.2505 119.6036 119.1268 123.3833 114.6299 121.9867 121.6722 119.9639 118.3602 120.2418 120.727 119.031 119.3331 119.4066 121.2576 121.8332 122.0746 116.0021 119.6429 119.1201 121.2369 111.452 110.9701 113.2399 106.7174 107.1813 106.9352 113.4078 110.1611 111.3087 106.8099 108.2503 106.5783 111.9548 112.1175 111.1085 107.4596 106.9354 106.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 33 33 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 15 15 5 5 12 12 1 1 6 6 8 8 16 16 8 8 12 12 5 5 20 20 2 2 6 6 10 10 17 17 10 10 10 14 14 14 3 3 3 7 7 7 4 4 4 9 9 9 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 9 6 14 8 11 8 11 12 15 12 15 13 20 13 20 1 9 1 9 2 14 2 14 9 21 9 21 3 18 3 18 12 16 12 16 7 21 7 21 4 19 4 19 14 17 14 17 13 22 13 22 11 22 11 22 23 24 25 23 24 25 26 27 28 26 27 28 30 31 32 30 31 32 -178.8935 0.809 0.5321 -179.3744 2.4163 -178.7942 -176.7736 2.0159 -4.7591 176.2983 174.4079 -4.5348 -1.4922 176.9063 179.3518 -2.2498 -179.5358 0.7665 1.7582 -177.9395 179.0637 -1.0364 -2.2208 177.679 3.8631 -176.8479 -177.1696 2.1194 117.2773 -66.107 -61.6995 114.9162 178.5511 -1.6824 -1.7659 178.0006 -0.5668 -179.8668 179.6771 0.3771 1.5421 -178.3108 -178.7056 1.4415 -0.1051 179.7389 -178.511 1.333 179.3858 -0.0252 -0.5222 -179.9332 1.1151 -179.4852 -178.7316 0.6681 124.2278 -116.9833 3.2872 -55.9263 62.8626 -176.8669 -153.0129 87.3409 -30.6587 30.3804 -89.2659 152.7345 -120.6666 118.4682 -1.1764 59.1871 -61.6781 178.6773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9123 LenP2D= 30000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.75D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00274 0.00882 0.00971 0.01452 0.01497 0.01583 0.01658 0.01722 0.01781 0.01850 0.01938 0.01988 0.02018 0.02048 0.02082 0.02104 0.02135 0.02152 0.02335 0.02997 0.03313 0.03640 0.06783 0.07152 0.07176 0.07284 0.07331 0.07365 0.07497 0.14374 0.15090 0.15824 0.15964 0.15988 0.15996 0.16000 0.16003 0.16035 0.16074 0.16103 0.16225 0.18263 0.20344 0.21679 0.22902 0.23242 0.23530 0.23803 0.24140 0.24837 0.24925 0.25034 0.25112 0.25410 0.27205 0.30022 0.31659 0.32812 0.33172 0.33302 0.33358 0.33413 0.33524 0.33586 0.33618 0.33649 0.33721 0.33864 0.33942 0.34291 0.34414 0.35018 0.35134 0.35428 0.37997 0.39696 0.40649 0.41217 0.42347 0.43477 0.44596 0.45103 0.45815 0.47228 0.48764 0.50133 0.58377 0.64592 0.71731 0.84476 0.93170 2.88653 RFO step: Lambda=-2.55890002D-08. 1 2 0.00072542 0.00000068 0.00000065 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.59001 2.17163 2.60660 1.92443 2.39889 2.48639 2.74540 2.76713 2.68871 2.70291 2.73576 2.64132 2.85178 2.71454 2.69938 2.74217 2.67116 2.06099 2.65229 2.06900 2.68011 2.86692 2.06778 2.88773 2.84790 2.09044 2.08973 2.08403 2.08148 2.08414 2.09216 2.08855 2.08893 2.07858 1.82871 1.89867 2.06520 2.05534 2.16176 2.09205 2.08929 2.10139 2.08934 2.19762 1.99569 2.09029 2.07710 2.11572 2.05896 2.06523 2.15889 2.12871 2.09237 2.06170 2.12295 2.06228 2.09791 2.14303 2.04574 2.09427 2.09293 2.10410 2.08616 2.10128 2.06592 2.11580 2.08663 2.07305 2.12028 2.07793 2.06038 2.14487 1.93642 1.93814 1.95101 1.86604 1.88372 1.88525 1.97716 1.87832 1.92490 1.92063 1.89655 1.86295 1.93827 1.93774 1.90681 1.86821 1.90681 1.90533 -3.12325 0.00575 0.00856 -3.12251 0.03214 3.14153 -3.06613 0.04326 -0.06779 3.03647 3.02764 -0.15129 -0.03751 3.07320 -3.13317 -0.02247 -3.13613 0.01834 0.03789 -3.09082 3.13519 -0.01714 -0.03878 3.09207 0.05446 -3.10513 -3.05394 0.06965 2.69250 -0.53640 -0.48468 2.56961 3.12082 -0.00596 -0.03355 3.12285 -0.00349 -3.12660 3.12243 -0.00068 0.00075 -3.13775 -3.12512 0.01956 0.00469 -3.14034 -3.10654 0.03161 3.11461 -0.00681 -0.01662 -3.13804 0.02325 -3.13910 -3.11494 0.00589 2.07737 -2.13304 -0.02627 -1.06765 1.00512 3.11190 2.69691 0.56968 -1.45626 -0.35804 -2.48527 1.77197 -2.11140 2.09535 -0.00694 1.02713 -1.04931 3.13159 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00001 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00241 0.00007 -0.00020 0.00005 -0.00035 0.00000 -0.00006 0.00004 -0.00005 0.00002 0.00003 -0.00008 -0.00016 -0.00005 0.00032 -0.00006 0.00000 -0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00008 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00026 0.00013 0.00001 0.00003 -0.00004 -0.00009 -0.00005 0.00014 -0.00001 -0.00006 0.00007 -0.00016 0.00003 0.00013 -0.00005 0.00006 -0.00001 -0.00001 -0.00004 0.00004 0.00009 -0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00009 0.00019 -0.00028 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00002 0.00009 -0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00004 0.00009 0.00001 0.00000 0.00005 0.00003 0.00006 0.00004 -0.00008 -0.00016 -0.00009 -0.00017 -0.00004 -0.00007 -0.00003 -0.00006 0.00006 0.00000 0.00008 0.00003 -0.00003 -0.00002 -0.00006 -0.00005 0.00005 0.00001 0.00013 0.00008 -0.00014 -0.00022 -0.00022 -0.00030 -0.00008 -0.00004 -0.00003 0.00001 0.00000 0.00005 -0.00004 0.00001 -0.00004 0.00004 0.00000 0.00008 0.00002 0.00010 0.00005 0.00012 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00008 -0.00010 -0.00156 -0.00156 -0.00150 -0.00148 -0.00148 -0.00142 0.00023 0.00012 0.00020 0.00030 0.00019 0.00028 -0.00014 -0.00015 -0.00012 -0.00022 -0.00022 -0.00020 0.00009 -0.00027 0.00003 0.00003 -0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00008 -0.00005 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00011 -0.00011 -0.00005 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00008 -0.00010 0.00000 0.00009 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00007 -0.00008 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00006 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00003 -0.00005 -0.00023 -0.00032 -0.00016 -0.00025 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 0.00007 0.00002 0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00071 -0.00070 -0.00068 -0.00065 -0.00065 -0.00062 0.00033 0.00049 0.00034 0.00042 0.00059 0.00044 0.00003 0.00002 0.00002 0.00005 0.00004 0.00004 0.00031 -0.00268 0.00010 -0.00017 -0.00003 -0.00034 0.00001 -0.00007 0.00004 -0.00007 0.00001 0.00000 0.00000 -0.00021 -0.00002 0.00029 -0.00007 0.00001 -0.00006 0.00000 0.00005 0.00000 0.00000 0.00002 0.00009 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00026 0.00014 0.00001 0.00004 -0.00006 -0.00012 -0.00005 0.00017 0.00001 -0.00007 0.00006 -0.00019 0.00003 0.00016 -0.00005 0.00008 -0.00002 -0.00001 -0.00004 0.00005 0.00008 -0.00009 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00008 -0.00011 0.00004 0.00020 -0.00024 -0.00005 0.00004 -0.00001 0.00001 -0.00004 0.00005 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00004 -0.00006 -0.00007 0.00004 0.00004 0.00007 0.00007 -0.00009 -0.00010 -0.00012 -0.00012 -0.00007 -0.00009 -0.00004 -0.00007 0.00006 0.00001 0.00007 0.00002 -0.00005 -0.00004 -0.00006 -0.00004 0.00009 0.00002 0.00010 0.00003 -0.00037 -0.00054 -0.00038 -0.00055 -0.00006 -0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00006 0.00001 -0.00006 0.00000 -0.00004 0.00002 0.00004 0.00017 0.00006 0.00019 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00014 -0.00015 -0.00227 -0.00226 -0.00218 -0.00213 -0.00213 -0.00205 0.00055 0.00061 0.00055 0.00073 0.00078 0.00072 -0.00011 -0.00013 -0.00011 -0.00017 -0.00019 -0.00016 2.59032 2.16895 2.60670 1.92426 2.39886 2.48605 2.74541 2.76706 2.68875 2.70284 2.73578 2.64132 2.85177 2.71433 2.69936 2.74246 2.67110 2.06100 2.65224 2.06900 2.68016 2.86692 2.06778 2.88776 2.84799 2.09046 2.08970 2.08403 2.08148 2.08414 2.09214 2.08855 2.08894 2.07858 1.82897 1.89882 2.06522 2.05538 2.16171 2.09194 2.08924 2.10156 2.08935 2.19755 1.99575 2.09010 2.07714 2.11588 2.05891 2.06531 2.15886 2.12870 2.09233 2.06175 2.12303 2.06219 2.09791 2.14301 2.04579 2.09424 2.09290 2.10414 2.08614 2.10132 2.06591 2.11578 2.08665 2.07313 2.12017 2.07797 2.06058 2.14463 1.93637 1.93817 1.95100 1.86605 1.88368 1.88530 1.97711 1.87830 1.92496 1.92063 1.89654 1.86298 1.93827 1.93774 1.90676 1.86823 1.90684 1.90535 -3.12326 0.00579 0.00850 -3.12258 0.03218 3.14156 -3.06606 0.04332 -0.06788 3.03637 3.02752 -0.15141 -0.03758 3.07311 -3.13322 -0.02253 -3.13607 0.01835 0.03796 -3.09080 3.13514 -0.01717 -0.03884 3.09203 0.05455 -3.10511 -3.05385 0.06968 2.69213 -0.53694 -0.48506 2.56906 3.12076 -0.00600 -0.03356 3.12286 -0.00353 -3.12657 3.12237 -0.00067 0.00069 -3.13776 -3.12516 0.01958 0.00473 -3.14017 -3.10648 0.03181 3.11462 -0.00678 -0.01662 -3.13802 0.02324 -3.13913 -3.11508 0.00574 2.07510 -2.13531 -0.02845 -1.06978 1.00299 3.10985 2.69746 0.57028 -1.45572 -0.35731 -2.48449 1.77269 -2.11151 2.09522 -0.00705 1.02696 -1.04949 3.13143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.004606 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.147945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 8 29 11 33 15 16 6 7 10 8 11 12 15 9 12 16 13 20 14 21 14 17 22 18 19 23 24 25 26 27 28 30 31 32 1.3706 1.1492 1.3794 1.0184 1.2694 1.3157 1.4528 1.4643 1.4228 1.4303 1.4477 1.3977 1.5091 1.4365 1.4285 1.4511 1.4135 1.0906 1.4035 1.0949 1.4183 1.5171 1.0942 1.5281 1.507 1.1062 1.1058 1.1028 1.1015 1.1029 1.1071 1.1052 1.1054 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 11 6 6 7 5 5 8 5 5 12 1 1 6 8 8 12 5 5 13 2 2 6 7 7 9 10 10 14 11 11 13 3 3 7 4 4 9 13 13 13 23 23 24 15 15 15 26 26 27 16 16 16 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 33 7 10 10 8 11 11 12 15 15 6 9 9 12 16 16 13 20 20 6 14 14 9 21 21 14 17 17 13 22 22 7 18 18 9 19 19 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 104.7775 108.786 118.3275 117.7621 123.86 119.8658 119.7074 120.4009 119.7104 125.9141 114.3447 119.7649 119.0093 121.2218 117.9699 118.3291 123.6952 121.9662 119.8842 118.1268 121.636 118.1601 120.2011 122.7867 117.2125 119.9927 119.9159 120.5558 119.528 120.3945 118.3686 121.2266 119.5549 118.777 121.4832 119.0568 118.051 122.8919 110.9486 111.0471 111.7846 106.9163 107.9292 108.0167 113.2829 107.6197 110.2887 110.0442 108.6644 106.739 111.0545 111.0245 109.2521 107.0407 109.252 109.1674 -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 = -0.0001|-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 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 29 29 33 33 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 15 15 5 5 12 12 1 1 6 6 8 8 16 16 8 8 12 12 5 5 20 20 2 2 6 6 10 10 17 17 10 10 10 14 14 14 3 3 3 7 7 7 4 4 4 9 9 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 9 9 9 9 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 6 9 6 14 8 11 8 11 12 15 12 15 13 20 13 20 1 9 1 9 2 14 2 14 9 21 9 21 3 18 3 18 12 16 12 16 7 21 7 21 4 19 4 19 14 17 14 17 13 22 13 22 11 22 11 22 23 24 25 23 24 25 26 27 28 26 27 28 30 31 32 30 31 -178.949 0.3295 0.4905 -178.9066 1.8413 179.9962 -175.6765 2.4784 -3.884 173.9769 173.4709 -8.6683 -2.149 176.0814 -179.5177 -1.2873 -179.687 1.0509 2.1711 -177.0909 179.6331 -0.982 -2.2221 177.1628 3.1204 -177.9109 -174.9781 3.9906 154.269 -30.7332 -27.7702 147.2276 178.8101 -0.3414 -1.9224 178.9261 -0.2 -179.1411 178.9022 -0.0388 0.0429 -179.7801 -179.0563 1.1207 0.2686 -179.9284 -177.9916 1.8114 178.4538 -0.3904 -0.9523 -179.7965 1.332 -179.8574 -178.473 0.3376 119.0245 -122.2144 -1.5051 -61.1717 57.5894 178.2986 154.5215 32.64 -83.4377 -20.5142 -142.3957 101.5267 -120.9742 120.0545 -0.3978 58.8504 -60.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:17,18,19,10,14,12,13,15,16,7,9,5,11,6,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s8;s5;s2s6;s7s9;s10;s11s13;s3s7;s4s9;s13;s15;s16;s10;s12;s14;s17;s17;s17;s18;s18;s18;s1;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.611343 0.000000 6.373308 7.114890 0.000000 2.472285 5.082913 6.589012 0.000000 3.655162 3.719892 3.466989 5.037207 0.000000 2.348834 2.452118 4.717132 4.189777 1.434829 0.000000 4.134652 4.920784 2.370769 4.776159 1.445745 2.471799 0.000000 1.337517 2.976074 5.049081 2.761398 2.459403 1.428565 2.797926 0.000000 2.394100 4.385816 4.387230 2.335504 2.872592 2.490914 2.440818 1.410707 0.000000 4.804187 4.142811 3.799366 6.412070 1.407287 2.455890 2.498166 3.746520 4.278465 0.000000 2.820118 1.353005 5.882566 5.125344 2.452038 1.431877 3.768667 2.525645 3.818335 2.793077 0.000000 3.663860 5.169827 3.012712 3.646774 2.455831 2.840955 1.370162 2.424724 1.424835 3.744932 4.271738 0.000000 5.031177 3.610455 5.170025 7.027115 2.443737 2.840524 3.777676 4.267666 5.140079 1.396991 2.416503 4.898537 0.000000 4.212117 2.310977 6.079416 6.478646 2.835798 2.470293 4.281269 3.795413 4.960185 2.431405 1.392640 5.116796 1.407138 0.000000 5.630987 6.254025 1.210294 6.092987 2.555769 3.852207 1.497809 4.294500 3.793438 2.959892 5.006599 2.460462 4.355846 5.218483 0.000000 2.814319 5.279851 5.429246 1.245372 4.325325 3.802674 3.784888 2.470245 1.453595 5.730387 4.994671 2.533029 6.550851 6.245783 4.991481 0.000000 6.490551 4.807298 5.969802 8.517011 3.810703 4.331595 5.008675 5.758460 6.597176 2.510818 3.775253 6.235586 1.491232 2.498083 5.264827 8.020879 0.000000 6.403158 6.756916 2.376919 7.014846 3.219189 4.518329 2.543672 5.117552 4.760978 3.257967 5.491666 3.536211 4.521621 5.504694 1.501598 5.962703 5.205985 0.000000 4.305059 6.739095 5.461626 2.362347 5.278822 5.055147 4.380090 3.843778 2.565779 6.655579 6.348492 3.009945 7.650271 7.523154 5.254901 1.490859 9.074777 6.244595 0.000000 5.768351 5.229474 3.295742 7.160812 2.162567 3.441828 2.730201 4.617802 4.909477 1.087930 3.880517 4.090122 2.148188 3.411046 2.595203 6.347782 2.708962 2.719869 7.090675 0.000000 4.554419 6.245006 2.886593 3.988928 3.447948 3.935556 2.138664 3.412853 2.170308 4.631167 5.366258 1.094670 5.871560 6.184132 2.649035 2.754056 7.141096 3.721355 2.640023 4.792386 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1.397725 2.455333 1.428451 3.797484 4.295700 0.000000 5.096047 3.692423 5.735712 7.050654 2.480303 2.849557 3.841219 4.278677 5.174023 1.413519 2.448590 4.952529 0.000000 4.247242 2.387430 6.535162 6.454587 2.874194 2.471840 4.337648 3.776616 4.968064 2.451348 1.403533 5.146496 1.418252 0.000000 5.728299 6.379799 1.269436 6.144975 2.648382 3.933531 1.509096 4.360351 3.797998 3.147740 5.151568 2.443362 4.559677 5.390886 0.000000 2.790846 5.184850 5.116106 1.315742 4.348929 3.803743 3.823278 2.479397 1.451093 5.766636 4.975198 2.538904 6.575629 6.237840 4.974788 0.000000 6.577891 4.922439 6.659336 8.565999 3.866486 4.366529 5.092812 5.795166 6.658647 2.545595 3.830809 6.318691 1.517110 2.536520 5.506286 8.073787 0.000000 6.699349 6.914144 2.411292 7.397428 3.236028 4.632682 2.649760 5.357934 5.044109 3.140460 5.598429 3.797928 4.430855 5.506465 1.528123 6.292380 5.039907 0.000000 4.296597 6.674278 5.046598 2.422250 5.347076 5.094246 4.460687 3.887118 2.598468 6.749077 6.369842 3.063034 7.730894 7.562120 5.257524 1.507046 9.187809 6.646662 0.000000 5.862881 5.301019 3.959868 7.250105 2.181778 3.457970 2.795274 4.665997 4.975725 1.090627 3.922966 4.174844 2.154303 3.426762 2.832386 6.415883 2.721073 2.472356 7.225232 0.000000 4.602502 6.229808 2.379362 4.094994 3.453497 3.943080 2.133537 3.454603 2.191536 4.672634 5.390319 1.094868 5.918891 6.210953 2.553492 2.792835 7.216696 3.982992 2.730974 4.866845 0.000000 4.877071 2.586849 7.618095 7.199325 3.968318 3.454464 5.431504 4.645720 5.927777 3.450809 2.150965 6.207814 2.194955 1.094222 6.467747 7.123267 2.760130 6.502844 8.501993 4.337608 7.281563 0.000000 6.977811 5.143902 7.391492 9.052081 4.507730 4.879563 5.760661 6.293688 7.232894 3.269936 4.191552 6.960943 2.173793 2.860267 6.182905 8.627175 1.106213 5.573848 9.784541 3.486732 7.877803 2.825153 0.000000 6.925541 5.096441 7.344887 8.981308 4.523131 4.864336 5.780282 6.255523 7.190346 3.289090 4.162616 6.942434 2.174746 2.837562 6.260736 8.566938 1.105835 5.923000 9.721618 3.502032 7.858942 2.786555 1.777209 0.000000 7.230306 5.831119 6.267927 9.041953 4.073875 4.887321 5.069145 6.292715 6.961887 2.652194 4.628391 6.398923 2.181667 3.462729 5.175120 8.406809 1.102820 4.509128 9.388594 2.363444 7.183279 3.833041 1.786344 1.787029 0.000000 6.390594 6.375642 3.304977 7.327250 2.988175 4.273630 2.795050 5.122452 5.035919 2.765750 5.081623 3.989011 3.893440 4.917394 2.208851 6.337571 4.502160 1.101471 6.870537 2.278027 4.377572 5.863693 4.863442 5.492121 4.086776 0.000000 7.510116 7.894659 2.547404 7.973830 4.240438 5.586572 3.453622 6.174170 5.688420 4.231177 6.609922 4.375369 5.498167 6.561336 2.138175 6.806944 6.040805 1.102879 6.957560 3.548422 4.316750 7.550547 6.503020 6.947984 5.443384 1.806186 0.000000 7.268172 7.233374 2.901455 8.113080 3.602587 5.051910 3.249528 5.931373 5.728649 3.139217 5.868430 4.502131 4.323637 5.564615 2.175812 7.028604 4.665996 1.107122 7.423485 2.190398 4.728218 6.500394 5.296124 5.456429 3.956448 1.794289 1.773527 0.000000 1.149177 3.662712 6.557676 1.310890 4.493328 3.342133 4.648463 2.000637 2.364772 5.760690 3.969264 3.790305 6.131023 5.367539 6.080010 2.086991 7.632435 7.196456 3.513433 6.665248 4.479331 6.023919 8.062879 7.998568 8.220845 6.987286 7.906044 7.842044 0.000000 4.820957 7.064062 4.618235 3.163805 5.393493 5.322671 4.387590 4.254877 2.914769 6.732993 6.642501 3.052516 7.790389 7.747065 5.025496 2.165511 9.194146 6.501724 1.105213 7.104067 2.535603 8.719462 9.891663 9.673736 9.312205 6.888258 6.805560 7.171137 4.146451 0.000000 4.820797 7.089886 4.730364 3.158396 5.414068 5.339950 4.385419 4.261605 2.922621 6.783792 6.673966 3.054949 7.850621 7.795714 4.977922 2.165290 9.271634 6.259266 1.105415 7.171208 2.526677 8.773152 9.808924 9.911717 9.399733 6.470986 6.424960 7.134927 4.143072 1.777495 0.000000 4.742089 7.238990 6.120669 2.491498 6.334634 5.930688 5.530800 4.616924 3.486704 7.748633 7.110358 4.134994 8.658634 8.374078 6.357138 2.138735 10.138903 7.738238 1.099937 8.275301 3.827026 9.258668 10.713937 10.639732 10.394420 7.935644 8.030386 8.522828 3.770405 1.798060 1.797283 0.000000 1.632601 1.018363 7.238439 3.998511 3.924794 2.481234 4.887344 2.361123 3.749968 4.661151 1.960710 4.789174 4.408040 3.234439 6.367538 4.392067 5.751595 7.080015 5.898190 5.739428 5.813255 3.580176 6.027220 5.976773 6.585237 6.610890 8.004544 7.505663 2.700815 6.357892 6.371674 6.374118 0.000000 0.4639568 0.3278468 0.1950544 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9106 LenP2D= 29831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.428188774987 -879.538924293146 -0.110735518159 -879.582412192955 -0.043487899809 -877.522821842273 2.059590350682 -879.578766043686 -2.055944201413 -879.679956218286 -0.101190174600 -879.783672818397 -0.103716600112 -879.802294732866 -0.018621914468 -879.804330974003 -0.002036241137 -879.804645284681 -0.000314310678 -879.804668362011 -0.000023077330 -879.804673549603 -0.000005187592 -879.804715783482 -0.000042233878 -879.804715357466 0.000000426016 -879.804716112875 -0.000000755409 -879.804716171578 -0.000000058703 -879.804716196289 -0.000000024711 -879.804716197263 -0.000000000974 -879.804716197432 -0.000000000168 -879.804716197433 -0.000000000002 -879.804716197390 0.000000000044 -879.804716197 21 8.766213593153e+02 -4.855577815523e+03 1.698475908885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.86467192e-02 -3.40899282e-01 7.70615432e-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 8 8 8 8 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 0.032183838 0.049359256 0.004196737 0.015040632 0.033577843 0.003174687 0.019398366 -0.048675005 -0.058255545 0.024298754 0.071959122 0.006049477 0.008358160 -0.002743431 0.003203050 -0.001821082 -0.008759162 -0.000777127 -0.010018920 -0.001712342 -0.002563208 -0.010689804 -0.008611783 -0.000158316 0.000994580 -0.007662042 -0.001259151 -0.002896023 -0.005188181 -0.000530254 0.001970013 0.000386622 -0.000076100 0.014054561 -0.002906560 -0.001400146 -0.003524763 -0.001188853 0.000111161 -0.000826408 -0.007082044 -0.000316200 -0.014245366 0.040543327 0.045534578 -0.022213371 -0.046206762 -0.003281623 -0.013680238 -0.002368301 -0.002074284 -0.014240598 -0.005951621 0.012333769 0.016210896 -0.010528421 -0.002481567 -0.002077803 -0.003631426 -0.000638333 -0.001367239 -0.001291294 -0.000012122 -0.000874491 0.003581503 0.000212273 -0.001732293 0.002002850 0.002549827 -0.001536805 0.001928568 -0.002366649 0.001109360 -0.003590379 -0.000003650 0.000431483 0.003451510 0.001346108 0.005243109 -0.000851804 0.001954625 -0.000642131 -0.003201998 -0.002486510 -0.022688715 -0.021384217 -0.001837873 -0.002724280 -0.002273137 -0.001848444 -0.002654273 -0.003077408 0.002448787 -0.003069130 0.003429698 0.000552108 -0.005770020 -0.011334128 -0.001300088 0.071959122 0.016361085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.828164132221 -879.828172574603 -0.000008442382 -879.828167408265 0.000005166339 -879.828174410005 -0.000007001740 -879.828174616567 -0.000000206562 -879.828174624681 -0.000000008114 -879.828174625608 -0.000000000928 -879.828174625636 -0.000000000028 -879.828174625674 -0.000000000038 -879.828174625675 -0.000000000001 -879.828174626 10 8.756727861225e+02 -4.824458235696e+03 1.683353643180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 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 -18.804791 -18.795021 -18.785156 -18.755387 -10.020235 -10.007924 -9.997365 -9.986324 -9.947828 -9.940876 -9.939371 -9.938251 -9.935240 -9.933243 -9.919912 -9.912723 -9.910479 -9.905116 -9.904994 -1.007980 -0.977893 -0.956871 -0.951123 -0.815593 -0.776927 -0.732083 -0.722830 -0.694709 -0.678799 -0.673099 -0.651957 -0.589969 -0.585260 -0.570490 -0.554344 -0.526070 -0.486483 -0.477737 -0.462589 -0.460003 -0.450290 -0.427987 -0.425756 -0.411260 -0.404168 -0.400528 -0.397312 -0.392730 -0.383932 -0.383245 -0.370373 -0.367003 -0.359944 -0.354260 -0.352472 -0.343052 -0.332883 -0.331884 -0.329498 -0.326935 -0.306066 -0.295422 -0.282763 -0.244963 -0.242528 -0.236085 -0.207323 -0.194803 -0.119652 -0.100506 -0.057918 -0.038129 0.002941 0.043343 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85949 0.93363 0.92835 1.17363 1.06122 1.21366 0.41497 0.30818 0.50494 1.13228 0.85945 0.94672 0.89531 1.13587 1.06721 1.26028 0.29669 0.30831 0.50611 1.13254 0.85916 0.97467 0.87718 1.12220 1.21396 1.02791 0.33134 0.34092 0.34752 1.13243 0.85928 0.95721 0.90689 1.28478 1.04189 1.07559 0.44975 0.20733 0.43354 1.17438 0.81372 0.75195 0.49088 0.93130 0.89898 0.76000 -0.12836 -0.27402 0.19778 1.17420 0.81380 0.73879 0.49080 0.89583 0.91296 0.84401 -0.04361 -0.11335 0.26657 1.17432 0.81379 0.74495 0.48508 0.91371 0.89155 0.80568 -0.09441 -0.15961 0.24077 1.17448 0.81365 0.77358 0.37034 0.95426 0.80702 0.75032 0.08106 0.01186 0.18086 1.17418 0.81393 0.73904 0.46060 0.89096 0.91582 0.85861 -0.07350 -0.24243 0.27048 1.17429 0.81389 0.74270 0.59292 0.90414 0.93708 0.80025 0.19890 0.21220 0.26156 1.17446 0.81380 0.77370 0.34024 0.95607 0.79404 0.77571 0.03813 0.03058 0.18797 1.17438 0.81379 0.75032 0.63598 0.94704 0.93722 0.72159 0.17729 0.20426 0.21856 1.17446 0.81394 0.76146 0.39350 0.91193 0.92413 0.72345 -0.12362 -0.29573 0.20771 1.17429 0.81402 0.74288 0.58630 0.91092 0.93230 0.80372 0.17722 0.12868 0.25074 1.17465 0.81376 0.78808 0.39861 0.83374 0.89319 0.71901 0.09342 0.08906 0.13333 1.17464 0.81378 0.79081 0.33508 0.94502 0.84006 0.66806 0.01743 0.02032 0.17127 1.17418 0.81430 0.72319 0.73943 0.87157 0.93650 0.92787 0.15214 0.24970 0.22738 1.17421 0.81423 0.72747 0.72006 0.89223 0.93586 0.90604 0.17611 0.23852 0.20333 1.17416 0.81429 0.72584 0.72446 0.90378 0.91610 0.93127 0.19445 0.18943 0.20301 0.51953 0.22387 0.50992 0.20229 0.51044 0.22558 0.50640 0.25639 0.50669 0.25551 0.51150 0.26258 0.50840 0.24008 0.50424 0.23472 0.50383 0.25763 0.40655 0.18482 0.50235 0.24214 0.50258 0.24713 0.50463 0.22881 0.44557 0.13378 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 O O O O 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 -0.530363 -0.408222 -0.227402 -0.348701 0.383405 0.020006 0.184165 0.082552 0.192317 -0.637932 0.115318 -0.580438 0.508764 -0.521069 0.063144 0.223527 -0.816278 -0.788055 -0.776782 0.256600 0.287791 0.263982 0.237212 0.237799 0.225919 0.251517 0.261040 0.238536 0.408628 0.255517 0.250288 0.266565 0.420648 0.00000 -5.45913960e-01 -5.04218907e-01 3.83247348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3876 -1.2816 0.9741 2.1253 -92.5727 -129.2091 -112.2118 1.2547 0.3806 -5.0728 18.7585 -17.8779 -0.8806 1.2547 0.3806 -5.0728 -45.1156 44.7511 -55.4162 -34.8226 -31.5225 -20.1768 -2.1366 2.4740 -2.0324 -0.9005 -3812.6847 -3067.1405 -197.2314 -228.2099 19.9003 156.7884 -28.2771 20.0236 46.4381 -1157.7548 -728.2815 -478.6343 13.0781 14.2653 -4.9039 0 -879.8281746 4.28E-9 1.257E-5 13.9464688,-13.2917744,-0.6546944,0.9328476,0.2829613,-3.7715383 C01 [X(C15H14O4)] -0.545914 -0.5042189 0.3832473 @ 0.000052364 0.000018720 -0.000001810 -0.000004227 0.000004937 -0.000000533 -0.000018801 0.000029651 0.000014931 -0.000017023 0.000035560 -0.000003689 0.000002810 0.000000350 -0.000000671 -0.000001926 0.000005378 0.000000907 0.000004270 0.000017463 0.000005240 0.000000286 -0.000023527 -0.000004730 0.000001682 0.000023373 0.000002173 0.000000915 -0.000002556 0.000006133 -0.000007553 -0.000011468 -0.000003036 -0.000006427 -0.000009263 -0.000001005 -0.000001899 -0.000009337 -0.000002249 -0.000002496 -0.000000887 -0.000004955 0.000031657 -0.000051231 -0.000020571 -0.000013313 -0.000013560 0.000001079 -0.000001765 -0.000004744 -0.000005716 0.000000722 0.000000134 -0.000009189 0.000001158 0.000010198 0.000003472 0.000002437 -0.000006106 -0.000001435 0.000005022 0.000005395 0.000001413 -0.000004755 -0.000005335 -0.000001573 -0.000001284 -0.000011909 0.000003521 -0.000001660 -0.000003769 0.000003453 0.000000885 -0.000007680 -0.000004032 0.000003588 -0.000002012 0.000002972 0.000007362 -0.000000446 0.000006154 0.000005556 0.000000364 0.000004120 -0.000040539 -0.000017134 0.000005485 0.000001438 0.000006825 0.000000562 0.000001565 0.000006024 0.000000467 -0.000000504 0.000010210 0.000001208 0.000000456 0.000006382 0.000001902 244.15809999999988 AuxInfo=1/0/N:17,18,19,10,14,12,13,15,16,7,9,5,11,6,8,3,2,4,1,29/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,20.2/rA:33OOO1OC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH2HHHH/rB:;;;;s5;s5;s1s6;s8;s5;s2s6;s7s9;s10;s11s13;s3s7;s4s9;s13;s15;s16;s10;s12;s14;s17;s17;s17;s18;s18;s18;s1s4;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000283941 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:17,18,19,10,14,12,13,15,16,7,9,5,11,6,8,3,2,4,1,29/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,20.2/rA:33OOO1OC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH2HHHH/rB:;;;;s5;s5;s1s6;s8;s5;s2s6;s7s9;s10;s11s13;s3s7;s4s9;s13;s15;s16;s10;s12;s14;s17;s17;s17;s18;s18;s18;s1s4;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10904.inp" -scrdir="/scratch/" chk=000283941-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 000283941 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000036 0.049310 0.009572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.916612e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1385.6036487344 218 512 218 68 68 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 33 33 33 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,19,10,14,12,13,15,16,7,9,5,11,6,8,3,2,4,1,29/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,20.2/rA:33OOO1OC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH2HHHH/rB:;;;;s5;s5;s1s6;s8;s5;s2s6;s7s9;s10;s11s13;s3s7;s4s9;s13;s15;s16;s10;s12;s14;s17;s17;s17;s18;s18;s18;s1s4;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.541752 0.000000 6.395934 7.359328 0.000000 2.395357 4.936041 6.385215 0.000000 3.746088 3.780748 3.735016 5.092721 0.000000 2.422950 2.468458 4.894963 4.204290 1.452806 0.000000 4.230888 4.973033 2.403893 4.866604 1.464301 2.504739 0.000000 1.370572 2.895995 5.062858 2.774129 2.495195 1.430318 2.860590 0.000000 2.418978 4.332081 4.197387 2.385670 2.898631 2.497855 2.481221 1.436471 0.000000 4.884011 4.212245 4.325741 6.465576 1.422804 2.461847 2.547579 3.772869 4.317756 0.000000 2.844320 1.379351 6.198383 5.085510 2.508205 1.447704 3.833104 2.497474 3.819115 2.833512 0.000000 3.705532 5.154557 2.775681 3.711880 2.475188 2.848398 1.397725 2.455334 1.428451 3.797484 4.295700 0.000000 5.096047 3.692423 5.735711 7.050654 2.480303 2.849558 3.841219 4.278678 5.174023 1.413519 2.448591 4.952529 0.000000 4.247242 2.387430 6.535161 6.454587 2.874193 2.471841 4.337648 3.776617 4.968064 2.451347 1.403533 5.146496 1.418252 0.000000 5.728299 6.379799 1.269435 6.144975 2.648382 3.933532 1.509095 4.360351 3.797998 3.147741 5.151569 2.443361 4.559678 5.390886 0.000000 2.790845 5.184850 5.116106 1.315742 4.348930 3.803742 3.823278 2.479397 1.451094 5.766636 4.975198 2.538905 6.575630 6.237840 4.974788 0.000000 6.577891 4.922439 6.659336 8.565999 3.866485 4.366529 5.092812 5.795167 6.658647 2.545595 3.830809 6.318690 1.517110 2.536520 5.506287 8.073787 0.000000 6.699349 6.914144 2.411292 7.397428 3.236027 4.632682 2.649760 5.357935 5.044108 3.140460 5.598429 3.797927 4.430855 5.506464 1.528124 6.292380 5.039906 0.000000 4.296596 6.674278 5.046598 2.422250 5.347076 5.094245 4.460687 3.887118 2.598468 6.749077 6.369842 3.063034 7.730894 7.562119 5.257523 1.507046 9.187809 6.646662 0.000000 5.862881 5.301019 3.959867 7.250105 2.181777 3.457970 2.795273 4.665997 4.975724 1.090628 3.922966 4.174844 2.154303 3.426762 2.832385 6.415883 2.721073 2.472355 7.225232 0.000000 4.602501 6.229808 2.379362 4.094994 3.453497 3.943080 2.133537 3.454603 2.191536 4.672634 5.390319 1.094868 5.918891 6.210953 2.553492 2.792836 7.216695 3.982992 2.730974 4.866844 0.000000 4.877071 2.586848 7.618095 7.199325 3.968318 3.454465 5.431504 4.645720 5.927777 3.450809 2.150965 6.207814 2.194955 1.094222 6.467748 7.123266 2.760131 6.502844 8.501992 4.337608 7.281563 0.000000 6.977811 5.143902 7.391492 9.052081 4.507729 4.879563 5.760660 6.293689 7.232894 3.269935 4.191553 6.960943 2.173793 2.860267 6.182906 8.627174 1.106213 5.573847 9.784541 3.486732 7.877803 2.825154 0.000000 6.925542 5.096441 7.344887 8.981308 4.523131 4.864337 5.780283 6.255524 7.190346 3.289090 4.162617 6.942435 2.174746 2.837562 6.260737 8.566938 1.105836 5.923001 9.721619 3.502033 7.858942 2.786556 1.777210 0.000000 7.230306 5.831119 6.267926 9.041953 4.073874 4.887322 5.069144 6.292715 6.961887 2.652193 4.628391 6.398922 2.181666 3.462728 5.175120 8.406809 1.102819 4.509127 9.388593 2.363444 7.183279 3.833041 1.786343 1.787030 0.000000 6.390593 6.375642 3.304976 7.327250 2.988175 4.273630 2.795050 5.122453 5.035918 2.765750 5.081623 3.989010 3.893440 4.917394 2.208852 6.337571 4.502160 1.101471 6.870537 2.278027 4.377572 5.863693 4.863442 5.492122 4.086776 0.000000 7.510116 7.894659 2.547404 7.973830 4.240438 5.586572 3.453622 6.174171 5.688419 4.231178 6.609922 4.375369 5.498168 6.561336 2.138176 6.806944 6.040805 1.102879 6.957560 3.548422 4.316750 7.550547 6.503020 6.947985 5.443384 1.806185 0.000000 7.268172 7.233374 2.901455 8.113081 3.602587 5.051911 3.249528 5.931374 5.728648 3.139218 5.868430 4.502131 4.323637 5.564615 2.175813 7.028605 4.665995 1.107122 7.423485 2.190397 4.728218 6.500395 5.296123 5.456429 3.956447 1.794290 1.773528 0.000000 1.149176 3.662712 6.557676 1.310890 4.493328 3.342133 4.648464 2.000637 2.364773 5.760690 3.969264 3.790306 6.131023 5.367540 6.080010 2.086991 7.632435 7.196456 3.513433 6.665248 4.479332 6.023919 8.062879 7.998569 8.220845 6.987286 7.906044 7.842044 0.000000 4.820956 7.064061 4.618235 3.163805 5.393493 5.322670 4.387590 4.254877 2.914768 6.732993 6.642500 3.052516 7.790389 7.747065 5.025495 2.165511 9.194146 6.501724 1.105213 7.104066 2.535602 8.719461 9.891662 9.673736 9.312204 6.888258 6.805560 7.171137 4.146451 0.000000 4.820796 7.089886 4.730364 3.158396 5.414068 5.339950 4.385419 4.261605 2.922621 6.783793 6.673966 3.054950 7.850622 7.795714 4.977921 2.165290 9.271634 6.259266 1.105415 7.171207 2.526677 8.773152 9.808924 9.911718 9.399732 6.470986 6.424960 7.134928 4.143073 1.777495 0.000000 4.742088 7.238990 6.120669 2.491497 6.334634 5.930687 5.530800 4.616923 3.486704 7.748633 7.110357 4.134995 8.658634 8.374078 6.357138 2.138735 10.138902 7.738238 1.099937 8.275300 3.827026 9.258667 10.713937 10.639733 10.394420 7.935644 8.030386 8.522828 3.770406 1.798060 1.797283 0.000000 1.632601 1.018363 7.238438 3.998511 3.924794 2.481234 4.887344 2.361122 3.749968 4.661151 1.960709 4.789174 4.408040 3.234439 6.367538 4.392067 5.751595 7.080015 5.898190 5.739427 5.813255 3.580175 6.027219 5.976773 6.585237 6.610890 8.004544 7.505662 2.700815 6.357892 6.371674 6.374118 0.000000 C15H14O4 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 0 244.15809999999988 AuxInfo=1/0/N:17,18,19,10,14,12,13,15,16,7,9,5,11,6,8,3,2,4,1,29/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,20.2/rA:33OOO1OC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHH2HHHH/rB:;;;;s5;s5;s1s6;s8;s5;s2s6;s7s9;s10;s11s13;s3s7;s4s9;s13;s15;s16;s10;s12;s14;s17;s17;s17;s18;s18;s18;s1s4;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4639568 0.3278468 0.1950544 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= 10153 NPrTT= 52444 LenC2= 9106 LenP2D= 29831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.461706108678 -879.467764929000 -0.006058820321 -878.342715460771 1.125049468228 -879.711036171143 -1.368320710371 -879.752862590761 -0.041826419618 -879.816257667243 -0.063395076482 -879.826918380769 -0.010660713526 -879.827924409816 -0.001006029046 -879.828036236693 -0.000111826877 -879.828045148330 -0.000008911638 -879.828046017856 -0.000000869526 -879.828142509887 -0.000096492031 -879.828128653490 0.000013856397 -879.828143982098 -0.000015328608 -879.828144603968 -0.000000621870 -879.828144637642 -0.000000033674 -879.828144663961 -0.000000026320 -879.828144665078 -0.000000001116 -879.828144665190 -0.000000000112 -879.828144665208 -0.000000000018 -879.828144665206 0.000000000002 -879.828144665 21 8.756730028178e+02 -4.824458778729e+03 1.683353982512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.29D+03 2.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.68D+02 2.09D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.10D+00 9.66D-02. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.04D-04 1.69D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 8.32D-08 2.18D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.20D-11 3.50D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 5.15D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.329 -6.176 223.069 0.518 -3.300 85.834 669.443 -1.408 511.649 0.017 -24.854 139.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2399.600S 2018-03-26T20:07:20.000+02:00 -18.80479 -18.79502 -18.78515 -18.75539 -10.02023 -10.00792 -9.99736 -9.98632 -9.94782 -9.94087 -9.93936 -9.93825 -9.93523 -9.93323 -9.91991 -9.91272 -9.91048 -9.90512 -9.90499 -1.00798 -0.97789 -0.95687 -0.95112 -0.81559 -0.77693 -0.73208 -0.72283 -0.69471 -0.67880 -0.67310 -0.65195 -0.58997 -0.58526 -0.57049 -0.55434 -0.52607 -0.48648 -0.47773 -0.46259 -0.46000 -0.45029 -0.42798 -0.42575 -0.41126 -0.40417 -0.40053 -0.39731 -0.39273 -0.38393 -0.38324 -0.37037 -0.36700 -0.35994 -0.35426 -0.35247 -0.34305 -0.33288 -0.33188 -0.32950 -0.32693 -0.30606 -0.29542 -0.28276 -0.24496 -0.24253 -0.23608 -0.20732 -0.19480 -0.11965 -0.10050 -0.05792 -0.03812 0.00294 0.04334 0.06646 0.07335 0.07533 0.08872 0.09873 0.11044 0.11570 0.12121 0.12627 0.13346 0.13423 0.13988 0.14554 0.15263 0.15877 0.15990 0.17206 0.18223 0.18408 0.19196 0.20427 0.20779 0.21828 0.22441 0.22706 0.22971 0.23817 0.23882 0.24456 0.24713 0.25291 0.25956 0.26394 0.27287 0.28326 0.28865 0.29358 0.29846 0.30388 0.31604 0.32563 0.33667 0.34044 0.35191 0.35656 0.35829 0.35971 0.37113 0.37170 0.37554 0.38943 0.39929 0.40786 0.40888 0.42238 0.42749 0.43519 0.44600 0.44897 0.45967 0.46737 0.48033 0.48805 0.50214 0.50879 0.52161 0.53387 0.54011 0.54543 0.55821 0.58736 0.59018 0.61518 0.62733 0.63754 0.65930 0.67680 0.69732 0.70319 0.72596 0.73695 0.73881 0.74957 0.78032 0.78889 0.81467 0.83367 0.83988 0.86299 0.87514 0.88520 0.90049 0.91911 0.96547 0.97421 0.98785 1.00625 1.02204 1.03113 1.03582 1.04229 1.04583 1.05788 1.06724 1.07608 1.08453 1.10990 1.12158 1.13242 1.14403 1.15666 1.17752 1.19190 1.21857 1.22991 1.27680 1.28658 1.30926 1.34191 1.38981 1.44610 1.63867 1.66054 1.73204 1.77731 22.24911 22.46178 22.50573 22.52008 22.55752 22.59040 22.60545 22.61056 22.62178 22.64035 22.69847 22.70682 22.73437 22.77512 22.79569 41.51181 41.52593 41.53233 41.54379 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 O O O O 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 -0.530381 -0.408217 -0.227423 -0.348690 0.383303 0.020040 0.184262 0.082672 0.192758 -0.637966 0.115347 -0.580700 0.508752 -0.521131 0.063096 0.223398 -0.816224 -0.788059 -0.776734 0.256572 0.287799 0.263975 0.237192 0.237781 0.225904 0.251507 0.261046 0.238541 0.408629 0.255491 0.250263 0.266551 0.420643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.121752 0.012426 -0.227423 -0.348690 0.383303 0.020040 0.184262 0.082672 0.192758 -0.381393 0.115347 -0.292900 0.508752 -0.257156 0.063096 0.223398 -0.115347 -0.036965 -0.004429 0.00000 5.74648578e-01 4.88887907e-01 3.60542523e-01 2.99329453e+02 -6.17572063e+00 2.23068647e+02 5.18241770e-01 -3.29955318e+00 8.58337911e+01 -9.7652 -5.8526 -1.4382 0.0001 0.0003 0.0008 43.4225 47.9118 54.9204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3959 47.8957 54.9190 83.2861 89.5278 100.6632 149.6476 164.3470 174.8690 183.3939 198.7799 219.3800 274.0630 288.1821 295.1667 319.3226 326.1927 370.3293 384.2098 394.9027 471.4832 477.2741 514.3145 522.3931 547.6689 553.6946 570.1259 579.7405 603.9977 623.1412 660.2185 683.7956 706.6321 724.4591 786.0472 821.6196 843.3524 856.9077 869.5115 889.9848 912.2831 932.2185 976.9554 979.5527 986.9812 1006.0679 1021.7711 1029.7085 1046.3635 1075.4389 1101.8348 1161.3700 1206.9943 1212.2780 1232.9899 1252.5477 1287.2962 1333.3979 1361.5073 1373.3690 1380.0430 1386.8866 1397.9684 1399.1848 1416.7095 1430.8271 1447.4462 1450.5437 1453.7122 1455.8120 1461.2576 1467.0821 1477.9681 1539.0785 1539.6572 1555.1358 1573.3349 1609.7788 1644.3349 1903.2109 2980.7397 2986.2899 2993.7373 3058.0723 3059.7995 3074.6532 3078.2747 3090.9526 3117.3620 3130.6253 3153.8014 3161.1734 3191.5846 1.4170 1.9502 4.3894 1.2290 3.5801 3.8281 4.1794 3.6509 6.0611 3.4055 1.8727 1.8649 3.4793 4.2888 4.2872 4.9730 6.4936 6.5883 3.2133 4.6427 5.0782 3.8175 5.4810 4.8736 6.2784 4.2282 3.4122 3.8798 3.9336 3.4710 4.0170 3.4998 4.5845 5.6245 3.3930 5.5477 1.1429 4.9140 1.5453 1.4075 3.8042 1.4773 2.2080 1.8349 3.0291 1.4544 1.7869 1.6985 1.5804 3.4157 4.3359 1.8415 2.2160 1.0590 1.8150 3.2817 2.2371 2.6663 3.5985 1.2305 2.3003 1.4648 2.3075 1.8968 4.1222 2.0759 2.4782 1.4624 1.4440 1.0466 1.0933 1.0501 1.3005 3.1876 3.6215 6.7832 4.1752 5.9404 4.4354 1.0852 1.0374 1.0385 1.0383 1.0674 1.0972 1.0964 1.0933 1.0991 1.1020 1.0993 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