Gaussian 09 GINC-KIMIK2033 CBGUSER 000216851 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 314.5984609999999 0 1 AuxInfo=1/0/N:15,19,12,17,16,11,14,18,13,1,10,9,5,7,8,6,4,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s13;s10;s1s14;s6s16;s2;s11;s11;s12;s12;s13;s14;s14;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31704.inp" -scrdir="/scratch/" chk=000216851.chk nprocshared=4 mem=7GB #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 000216851 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 17 6 7 8 19 4 5 9 10 13 18 11 14 16 27 12 20 21 13 22 23 15 24 17 25 26 28 29 30 18 31 32 33 34 35 36 37 38 39 1.8056 1.6941 1.4447 1.4355 1.7252 1.6526 1.4803 1.7407 1.7704 1.4614 1.4444 1.4909 1.4881 1.4862 1.034 1.5366 1.1159 1.1151 1.5337 1.1068 1.1129 1.5223 1.1158 1.5314 1.119 1.1174 1.0996 1.0938 1.0992 1.5413 1.1214 1.112 1.1045 1.1118 1.1082 1.1044 1.1013 1.1093 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 16 9 9 9 12 12 20 11 11 11 13 13 22 4 4 4 12 12 15 9 9 9 17 17 25 13 13 13 28 28 29 10 10 10 18 18 31 1 1 1 14 14 33 6 6 6 16 16 35 2 2 2 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 19 8 19 19 5 9 10 9 10 10 13 18 11 14 14 16 27 27 12 20 21 20 21 21 13 22 23 22 23 23 12 15 24 15 24 24 17 25 26 25 26 26 28 29 30 29 30 30 18 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 104.6048 107.4683 97.8224 119.7094 111.7026 112.6878 114.4461 105.5868 99.7775 113.5256 114.7728 107.4592 117.1674 117.7069 114.0919 114.8894 115.6821 115.1133 115.791 111.1657 108.3344 108.5259 113.3215 109.423 111.3383 105.7993 112.5576 109.6103 109.4127 109.7677 109.7498 105.4997 111.4299 102.3651 107.4427 112.6026 111.4379 111.1064 107.6866 110.3634 113.8151 110.495 109.8979 104.5878 110.5543 112.1253 111.3349 108.3495 105.8404 108.3881 108.6435 113.7883 111.1208 108.6242 109.8352 104.7335 107.3173 107.93 107.5075 112.5161 112.8187 108.518 104.7461 109.9108 107.2116 112.0988 112.4256 110.1836 114.1182 113.1256 113.5966 105.3154 106.2385 103.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 8 19 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 27 27 27 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 4 4 4 12 12 12 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 31 31 31 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 6 6 6 19 19 19 19 19 19 19 19 19 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 18 18 18 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 37 38 39 37 38 39 37 38 39 13 13 13 11 14 11 14 11 14 16 27 16 27 16 27 12 15 24 16 35 36 12 20 21 12 20 21 17 25 26 17 25 26 18 31 32 18 31 32 13 22 23 13 22 23 13 22 23 4 15 24 4 15 24 4 15 24 28 29 30 28 29 30 28 29 30 1 33 34 1 33 34 1 33 34 6 35 36 6 35 36 6 35 36 60.1082 -68.1283 175.039 115.768 -4.6217 -122.2332 -135.0473 104.563 -13.0485 3.072 -117.3177 125.0707 167.64 42.0473 -69.3076 -44.9085 178.1381 -171.0675 51.9791 60.9079 -76.0454 -162.675 -30.6562 -39.8534 92.1653 87.4467 -140.5346 -51.9902 -172.5697 70.3459 -159.8368 -39.2339 80.5262 56.7967 175.5158 -67.28 -166.6018 -47.8827 69.3214 -85.9046 153.408 36.1835 137.8395 17.1522 -100.0723 -112.4826 8.6526 126.572 113.3502 -125.5145 -7.5952 -64.8632 172.6725 57.4366 176.9874 54.5231 -60.7128 60.3916 -62.0727 -177.3086 62.1419 176.5093 -57.8625 -175.4825 -61.1151 64.5131 -59.9676 54.3998 -179.972 -54.5093 -175.533 62.8403 -174.2731 64.7032 -56.9234 59.9193 -61.1045 177.2689 -176.7383 -58.1615 65.0288 -56.1336 62.4432 -174.3666 58.7797 177.3565 -59.4533 123.3618 4.2217 -120.5577 -0.8962 -120.0363 115.1843 -114.9044 125.9555 1.1761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 13861 NPrTT= 66886 LenC2= 12148 LenP2D= 36785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.00D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00227 0.00297 0.00410 0.00472 0.00536 0.00624 0.00845 0.00922 0.01163 0.01312 0.01648 0.02005 0.03136 0.03444 0.03617 0.04219 0.04655 0.04717 0.05073 0.05193 0.05294 0.05517 0.05573 0.05696 0.05744 0.05795 0.05895 0.05973 0.06788 0.07056 0.07430 0.07681 0.07935 0.08223 0.08531 0.09016 0.09178 0.09244 0.09499 0.09754 0.10709 0.11008 0.12145 0.12576 0.12735 0.13208 0.13538 0.13904 0.14857 0.15169 0.15548 0.15850 0.15943 0.16001 0.16005 0.16089 0.16177 0.16323 0.16581 0.17534 0.18702 0.19235 0.20500 0.21419 0.22098 0.22413 0.22930 0.25198 0.25385 0.26494 0.27237 0.28112 0.28155 0.28547 0.29358 0.29817 0.30279 0.31342 0.31721 0.31803 0.31939 0.31995 0.32053 0.32174 0.32321 0.32375 0.32490 0.32602 0.32697 0.32845 0.32940 0.33063 0.33193 0.33225 0.33493 0.33718 0.33735 0.33778 0.34363 0.34582 0.35775 0.35889 0.38832 0.39957 0.41957 0.47813 0.61295 0.80343 0.96911 1.21787 RFO step: Lambda=-1.80005409D-07. 1 2 3 0.00116675 0.00000153 0.00000000 0.00000058 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.60250 3.55395 3.06344 3.06213 3.58733 3.29593 3.00554 3.29943 3.29914 2.83985 2.79620 2.80145 2.78954 2.77189 1.92943 2.91531 2.08778 2.10355 2.90918 2.09319 2.08988 2.88767 2.10424 2.89711 2.09121 2.08444 2.08400 2.08939 2.08527 2.91664 2.09072 2.09307 2.07897 2.07651 2.09021 2.09120 2.07366 2.07686 2.07689 1.89931 1.90174 1.66478 2.08678 1.92304 1.94056 2.07095 1.77907 1.71235 1.93403 1.96804 1.98545 2.10144 1.99287 2.08941 2.06830 2.06969 2.14588 2.02964 2.05346 1.94204 1.87532 1.93794 1.91269 1.93125 1.86189 1.96344 1.90502 1.91099 1.88968 1.90594 1.88719 1.94187 1.82650 1.87882 1.98956 1.89998 1.92353 1.92432 1.90458 1.91738 1.93250 1.90165 1.88296 1.92747 1.92651 1.92245 1.89752 1.88878 1.90035 1.99161 1.91105 1.90755 1.90718 1.87722 1.86482 1.88359 1.83915 1.84976 1.97770 1.95498 1.94884 1.83898 1.93545 1.91183 1.92164 1.93861 1.91631 1.84646 1.86242 1.84320 1.96782 1.96934 1.96255 1.61816 -0.68454 -2.68462 1.05762 -1.04195 -3.13375 3.01813 0.91856 -1.17324 -0.91009 -3.00966 1.18173 2.74887 0.62025 -1.41290 -0.64880 2.85015 -2.86898 0.62997 1.17528 -1.60896 -2.73459 0.05048 -0.53879 2.24628 1.68260 -1.81551 -0.86181 -3.01822 1.21856 -2.82459 -0.74581 1.37200 0.91932 3.01312 -1.24011 -2.57992 -0.48611 1.54384 -1.85025 2.30684 0.24580 1.64462 -0.48147 -2.54252 -1.76310 0.38058 2.41777 1.73955 -2.39995 -0.36276 -1.08031 3.10499 1.04228 3.13135 1.03347 -1.02923 1.08291 -1.01497 -3.07767 1.04470 3.10507 -1.02299 -3.13176 -1.07139 1.08373 -1.08077 0.97960 3.13473 -0.98154 -3.08033 1.10377 -3.10694 1.07745 -1.02163 1.03393 -1.06486 3.11924 -3.06724 -1.03770 1.18631 -0.95777 1.07177 -2.98740 1.11044 3.13997 -0.91920 1.33896 -0.74899 -2.87548 -0.80683 -2.89478 1.26191 -2.82505 1.37018 -0.75631 0.00001 -0.00002 0.00004 0.00006 0.00000 -0.00006 -0.00009 -0.00001 0.00002 0.00000 0.00009 -0.00003 -0.00004 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00005 0.00004 0.00002 -0.00011 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00007 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 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-0.00011 -0.00038 -0.00003 0.00004 0.00012 -0.00002 0.00002 -0.00006 0.00014 0.00012 -0.00022 -0.00216 -0.00194 -0.00193 -0.00022 -0.00039 -0.00012 -0.00011 -0.00028 -0.00001 -0.00040 -0.00057 -0.00029 -0.00074 -0.00113 -0.00042 0.00050 -0.00055 0.00034 -0.00071 0.00028 -0.00077 0.00036 -0.00256 0.00038 -0.00255 0.00035 -0.00257 0.00113 0.00105 0.00105 0.00077 0.00089 0.00071 0.00021 0.00030 0.00037 0.00120 0.00130 0.00137 0.00080 0.00059 0.00064 -0.00016 -0.00037 -0.00032 0.00045 0.00065 0.00066 0.00347 0.00368 0.00368 -0.00042 -0.00031 -0.00036 -0.00048 -0.00038 -0.00042 -0.00058 -0.00048 -0.00052 -0.00031 -0.00015 -0.00023 -0.00034 -0.00018 -0.00026 -0.00035 -0.00019 -0.00027 0.00014 0.00016 0.00015 -0.00003 -0.00001 -0.00003 0.00009 0.00011 0.00010 -0.00028 -0.00028 -0.00016 -0.00004 -0.00005 0.00007 -0.00017 -0.00017 -0.00005 0.00060 0.00054 0.00038 0.00026 0.00020 0.00004 0.00031 0.00025 0.00009 3.60241 3.55393 3.06349 3.06201 3.58731 3.29583 3.00538 3.29920 3.29926 2.83975 2.79649 2.80134 2.78935 2.77215 1.92948 2.91535 2.08775 2.10353 2.90923 2.09318 2.08990 2.88769 2.10423 2.89726 2.09117 2.08444 2.08401 2.08940 2.08527 2.91653 2.09074 2.09303 2.07895 2.07651 2.09018 2.09119 2.07363 2.07685 2.07687 1.89935 1.90190 1.66483 2.08650 1.92323 1.94050 2.07087 1.77929 1.71226 1.93424 1.96838 1.98475 2.10175 1.99265 2.08936 2.06834 2.07002 2.14598 2.02898 2.05312 1.94198 1.87535 1.93788 1.91278 1.93119 1.86196 1.96339 1.90506 1.91102 1.88960 1.90600 1.88720 1.94198 1.82658 1.87874 1.98953 1.89990 1.92353 1.92467 1.90459 1.91723 1.93249 1.90141 1.88298 1.92748 1.92650 1.92246 1.89751 1.88877 1.90036 1.99168 1.91128 1.90734 1.90717 1.87714 1.86482 1.88344 1.83916 1.84976 1.97785 1.95494 1.94886 1.83935 1.93533 1.91145 1.92161 1.93865 1.91643 1.84645 1.86244 1.84314 1.96796 1.96946 1.96233 1.61600 -0.68648 -2.68655 1.05740 -1.04234 -3.13387 3.01802 0.91828 -1.17325 -0.91048 -3.01022 1.18143 2.74813 0.61912 -1.41332 -0.64830 2.84960 -2.86864 0.62926 1.17555 -1.60973 -2.73423 0.04792 -0.53842 2.24374 1.68295 -1.81808 -0.86068 -3.01716 1.21961 -2.82382 -0.74492 1.37271 0.91952 3.01342 -1.23974 -2.57872 -0.48482 1.54521 -1.84945 2.30743 0.24644 1.64446 -0.48185 -2.54284 -1.76266 0.38124 2.41843 1.74302 -2.39627 -0.35908 -1.08073 3.10467 1.04193 3.13087 1.03309 -1.02966 1.08233 -1.01545 -3.07820 1.04440 3.10492 -1.02322 -3.13210 -1.07157 1.08347 -1.08112 0.97941 3.13445 -0.98140 -3.08017 1.10392 -3.10697 1.07744 -1.02166 1.03402 -1.06475 3.11934 -3.06752 -1.03799 1.18615 -0.95781 1.07172 -2.98733 1.11027 3.13980 -0.91925 1.33956 -0.74846 -2.87510 -0.80657 -2.89458 1.26196 -2.82474 1.37043 -0.75622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000022 0.004073 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.193377e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 17 6 7 8 19 4 5 9 10 13 18 11 14 16 27 12 20 21 13 22 23 15 24 17 25 26 28 29 30 18 31 32 33 34 35 36 37 38 39 1.9064 1.8807 1.6211 1.6204 1.8983 1.7441 1.5905 1.746 1.7458 1.5028 1.4797 1.4825 1.4762 1.4668 1.021 1.5427 1.1048 1.1132 1.5395 1.1077 1.1059 1.5281 1.1135 1.5331 1.1066 1.103 1.1028 1.1057 1.1035 1.5434 1.1064 1.1076 1.1001 1.0988 1.1061 1.1066 1.0973 1.099 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 16 9 9 9 12 12 20 11 11 11 13 13 22 4 4 4 12 12 15 9 9 9 17 17 25 13 13 13 28 28 29 10 10 10 18 18 31 1 1 1 14 14 33 6 6 6 16 16 35 2 2 2 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 19 8 19 19 5 9 10 9 10 10 13 18 11 14 14 16 27 27 12 20 21 20 21 21 13 22 23 22 23 23 12 15 24 15 24 24 17 25 26 25 26 26 28 29 30 29 30 30 18 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 108.8227 108.9618 95.3851 119.5636 110.1823 111.1861 118.6568 101.9333 98.1104 110.812 112.7604 113.7582 120.4038 114.1832 119.7145 118.5047 118.5844 122.9499 116.2898 117.6544 111.2705 107.4478 111.0359 109.5891 110.6526 106.6784 112.4968 109.1497 109.4916 108.2707 109.2021 108.1283 111.261 104.6507 107.6485 113.9932 108.8608 110.2101 110.2555 109.1244 109.8576 110.7243 108.9566 107.8856 110.4361 110.3809 110.1485 108.7197 108.2191 108.8822 114.1111 109.4948 109.2948 109.2736 107.557 106.8463 107.9216 105.3758 105.9835 113.3139 112.0124 111.6602 105.366 110.893 109.5398 110.1018 111.0743 109.7964 105.7945 106.7087 105.6075 112.7478 112.835 112.4456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 8 19 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 27 27 27 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 4 4 4 12 12 12 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 31 31 31 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 6 6 6 19 19 19 19 19 19 19 19 19 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 18 18 18 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 37 38 39 37 38 39 37 38 39 13 13 13 11 14 11 14 11 14 16 27 16 27 16 27 12 15 24 16 35 36 12 20 21 12 20 21 17 25 26 17 25 26 18 31 32 18 31 32 13 22 23 13 22 23 13 22 23 4 15 24 4 15 24 4 15 24 28 29 30 28 29 30 28 29 30 1 33 34 1 33 34 1 33 34 6 35 36 6 35 36 6 35 92.7138 -39.2215 -153.8174 60.5972 -59.6992 -179.5506 172.9259 52.6295 -67.2219 -52.1442 -172.4406 67.708 157.4984 35.5375 -80.9533 -37.1734 163.3018 -164.3806 36.0946 67.3383 -92.1865 -156.6806 2.8925 -30.8705 128.7026 96.4058 -104.0211 -49.378 -172.9311 69.8184 -161.8373 -42.732 78.6098 52.6731 172.6391 -71.053 -147.8183 -27.8523 88.4556 -106.0116 132.1723 14.0833 94.2297 -27.5864 -145.6754 -101.0184 21.8059 138.528 99.669 -137.5068 -20.7846 -61.8975 177.9026 59.7185 179.4133 59.2134 -58.9707 62.0463 -58.1537 -176.3378 59.857 177.9075 -58.613 -179.4367 -61.3862 62.0933 -61.9235 56.127 179.6065 -56.2382 -176.4899 63.2416 -178.0148 61.7335 -58.535 59.2398 -61.0119 178.7195 -175.7401 -59.4561 67.9706 -54.8762 61.4077 -171.1655 63.6233 179.9073 -52.666 76.7168 -42.9142 -164.7531 -46.2279 -165.8588 72.3023 -161.8636 78.5054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:15,19,12,17,16,11,14,18,13,1,10,9,5,7,8,6,4,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s13;s10;s1s14;s6s16;s2;s11;s11;s12;s12;s13;s14;s14;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.362993 0.000000 4.973185 5.383527 0.000000 6.411555 6.787833 1.652554 0.000000 4.694467 5.863480 1.480279 2.635689 0.000000 4.317505 1.694118 4.197686 5.673877 4.529293 0.000000 4.254320 1.444695 4.998469 6.227383 5.738600 2.488262 0.000000 5.733914 1.435453 6.475275 7.799034 7.002147 2.527948 2.490625 0.000000 4.026958 4.749535 1.740722 2.703135 2.697852 4.076375 4.002343 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5.000115 4.484503 0.000000 8.970820 8.685926 4.314759 2.602065 5.363332 7.495723 8.115543 9.668313 5.045525 4.647457 4.733620 3.521128 2.174404 6.507082 1.102806 6.027995 7.089172 7.078676 9.768134 5.640899 4.950498 3.823405 3.792845 2.516995 7.066033 6.904126 4.038284 0.000000 8.858024 8.738430 4.953773 3.384549 6.209368 7.880515 7.857154 9.791301 5.072445 5.417874 4.283458 2.849363 2.175851 6.506090 1.105658 6.871649 7.001798 7.636179 9.847656 4.959438 4.505729 2.645023 3.165048 2.529109 6.867631 7.150266 4.884812 1.794803 0.000000 8.077533 8.770353 4.282418 2.658386 5.187141 7.688768 8.059870 9.977768 4.577255 5.210852 4.240654 2.819981 2.171255 5.947257 1.103475 6.642344 6.174147 7.613566 9.596454 4.916295 4.818223 3.177770 2.585036 3.096262 6.560480 6.525014 4.905761 1.787395 1.797170 0.000000 6.235847 4.394498 2.855940 4.263301 2.697289 2.521503 5.179066 5.070296 3.986271 2.111578 5.088913 5.855392 5.334435 4.166070 6.544113 1.106364 5.321779 2.175650 5.031631 5.892620 4.976053 6.776972 6.289133 5.180276 4.703177 3.369973 2.938087 6.476593 7.406874 6.918411 0.000000 7.743490 4.962597 3.643590 4.535512 4.018452 3.341525 5.635716 5.242924 4.868551 2.109983 5.590285 6.175793 5.363037 5.378666 6.457644 1.107607 6.692175 2.154132 6.087221 6.525824 5.194780 6.934225 6.826062 4.891927 5.742659 4.784620 2.337476 6.195386 7.206918 7.065121 1.777948 0.000000 2.440636 5.753244 4.217375 4.951188 4.432916 5.419016 5.079863 7.370849 2.768514 5.629022 3.220155 3.978424 5.117036 2.212619 6.170490 6.365865 1.100142 6.492714 5.493663 2.692651 4.141896 4.646542 3.543022 5.750969 2.580917 3.103393 6.297330 7.011594 6.670496 5.908051 6.193359 7.425780 0.000000 2.448533 5.832509 3.582371 4.597507 3.159457 5.011447 5.636617 7.397616 2.815900 5.112437 3.936431 4.608919 5.287079 2.195592 6.316303 5.657938 1.098843 6.050402 5.398992 3.883528 4.818347 5.542597 4.154781 5.965529 3.106818 2.478328 5.908081 6.943568 7.065839 5.992085 5.206417 6.678162 1.819387 0.000000 6.921578 2.898360 4.049374 5.101146 4.928697 2.140155 3.349428 3.105981 4.315331 2.683068 4.617881 5.639980 5.361234 4.574727 6.748359 2.186103 6.099848 1.106094 4.552435 5.305558 3.865334 6.158100 6.482557 4.701144 4.414068 4.227104 3.014117 6.839590 7.228648 7.459993 3.084128 2.618025 6.685713 6.515700 0.000000 7.175592 3.192158 4.753188 6.069986 5.089386 2.123530 4.332735 3.034423 5.282091 3.461325 5.966639 7.027191 6.678083 5.230764 8.029192 2.198869 6.644177 1.106613 4.355665 6.620682 5.406809 7.695291 7.727621 6.153518 5.214084 4.521725 3.994675 8.013691 8.657275 8.636947 2.611763 2.402657 7.442963 6.902418 1.810286 0.000000 4.725636 2.437581 6.047847 7.734670 5.920723 2.883230 3.770425 3.030292 5.614007 5.874361 6.479282 7.933992 8.316226 4.512538 9.808544 5.091212 5.355332 4.089982 1.097333 6.518049 6.297903 8.626525 8.300133 8.175196 4.189612 3.777074 6.780320 10.176531 10.429493 10.101188 4.812275 5.909483 6.216273 5.829104 4.705299 4.071829 0.000000 3.065347 2.451773 5.190740 6.793225 5.187352 2.888070 3.028494 3.792561 4.337687 5.457584 5.144967 6.617284 7.249932 3.034653 8.723443 5.125539 3.710632 4.354935 1.099027 4.995894 5.161948 7.289476 6.865925 7.267702 2.611845 2.586956 6.378582 9.246699 9.299492 8.911835 4.886470 6.140391 4.477610 4.358620 4.817014 4.780371 1.828842 0.000000 4.538646 2.436022 6.714143 8.264997 6.871664 3.769527 3.125580 3.149018 5.826734 6.664314 6.357746 7.893311 8.557660 4.647282 10.070189 6.171507 5.379659 5.026638 1.099041 6.122764 6.133668 8.405624 8.274999 8.405108 3.943053 4.310096 7.494725 10.594387 10.536626 10.371927 6.100943 7.065224 5.988646 6.129479 5.302703 5.203436 1.829777 1.827047 0.000000 0.3282342 0.1969246 0.1549052 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 246 246 247 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 66886 LenC2= 12042 LenP2D= 36027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.37D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2037.53906085020 -2037.42281794982 0.116242900382 -2038.04209146406 -0.619273514245 -2037.97382876508 0.068262698982 -2038.30114329708 -0.327314531994 -2038.36443635594 -0.063293058860 -2038.36851685148 -0.004080495542 -2038.37043376911 -0.001916917631 -2038.37051004668 -0.000076277576 -2038.37053272021 -0.000022673524 -2038.37053525533 -0.000002535121 -2038.37064341835 -0.000108163023 -2038.37064421784 -0.000000799488 -2038.37064407113 0.000000146711 -2038.37064458153 -0.000000510406 -2038.37064461398 -0.000000032445 -2038.37064461622 -0.000000002243 -2038.37064461645 -0.000000000226 -2038.37064461653 -0.000000000082 -2038.37064461645 0.000000000075 -2038.37064462 20 2.033387126452e+03 -9.219090005348e+03 2.944393464820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01931129e-01 7.38298108e-01 -8.42183084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021157645 -0.028303813 0.003027054 0.017396401 -0.049136259 0.099938986 -0.022706861 0.034655170 -0.077509396 0.019210982 0.009025011 0.004560812 -0.005115372 -0.052790743 0.106777329 0.008689253 -0.000889847 0.053783970 0.139085762 -0.011871934 -0.128264858 -0.172782692 0.084660931 -0.055628194 -0.009097799 0.001656977 -0.016500135 -0.002273577 0.007472416 0.016357850 0.005340832 -0.008665864 -0.008375580 0.003041369 -0.002958287 -0.007568189 0.016725750 0.013571562 -0.011927074 0.000096166 -0.005467508 -0.000160015 0.004314819 0.006366715 0.001256335 -0.006317204 0.004160711 -0.004335640 0.021476823 0.016430518 0.007040973 -0.007567299 0.014122564 0.000914531 -0.011299564 -0.077936040 0.045134159 -0.000108336 0.002611885 0.006530256 0.000573092 0.000701902 0.003858527 -0.002216063 0.003532883 0.000266553 -0.004152966 0.002585567 0.002048693 0.002679126 -0.003382841 -0.003058602 0.006514835 0.004508967 0.007841797 0.008388370 -0.002267209 -0.000419126 0.005192285 -0.006949954 -0.003414624 -0.002250328 0.003096150 0.000960875 0.001059025 0.002744341 -0.006985896 0.000143440 -0.005030376 -0.000605647 0.004411931 0.006620317 -0.006623063 0.003975816 -0.001092981 -0.003541023 -0.002998688 0.002149057 -0.001761791 -0.001889816 0.000888530 -0.007541688 0.002170276 0.002570451 0.003854609 0.001050504 0.003814185 -0.001853502 -0.002417001 0.009785492 -0.005417614 0.001130572 0.008989886 -0.006674183 0.001683783 0.010021468 -0.005987470 0.172782692 0.033019243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2038.48834987903 -2038.48836492879 -0.000015049760 -2038.48836236183 0.000002566967 -2038.48836522867 -0.000002866842 -2038.48836529671 -0.000000068042 -2038.48836533393 -0.000000037221 -2038.48836534086 -0.000000006929 -2038.48836534181 -0.000000000955 -2038.48836534200 -0.000000000187 -2038.48836534195 0.000000000051 -2038.48836534 10 2.031125305547e+03 -9.056818895757e+03 2.865255108053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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0.44545 0.31687 0.29364 -0.37170 -0.30466 0.57856 0.01687 0.49091 -1.15803 -0.04459 0.09507 -0.19698 -0.48550 -0.00587 0.14729 0.36969 -0.39221 -0.49151 0.57739 -0.12483 -1.05219 -0.68916 -0.03988 -0.96665 -0.18466 -0.31532 -0.74983 -0.15815 0.01354 0.56363 -0.71933 -0.15319 0.35291 -0.39857 -0.14980 0.16244 -0.13338 -0.14684 -0.19276 -0.06101 -0.07291 -0.06515 0.03994 -0.08705 -0.01405 -0.03101 -0.01095 -0.00271 -0.01201 -0.06912 0.01961 0.05983 -0.02861 -0.00598 0.01273 0.00299 0.00222 0.00712 0.00171 0.00712 0.01543 -0.16932 -0.01062 -0.00217 -0.00623 0.00150 -0.00328 0.00710 -0.00409 0.00619 0.00118 -0.00638 0.00148 -0.00577 0.00028 0.00188 0.00122 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74382 1.22405 0.97382 1.01261 1.07845 0.93037 1.79549 1.78909 1.80290 0.22845 0.22891 0.22790 0.82435 0.74329 0.91888 0.85384 0.73113 0.98756 0.74109 1.22730 0.97813 1.00532 1.17261 0.51779 1.79608 1.79774 1.79573 0.20844 0.20961 0.20961 0.69506 0.70205 0.67643 0.29846 0.49466 0.41978 0.74220 1.22739 0.95332 1.02801 1.01925 0.23980 1.82815 1.82967 1.83220 0.16611 0.16562 0.16430 0.53735 0.55918 0.59574 0.31660 0.22800 0.15379 1.13246 0.85933 0.93714 0.97032 1.12014 1.22741 1.04571 0.42139 0.47079 0.34197 1.13271 0.85905 0.96471 1.01210 1.16998 1.16271 0.98488 0.49499 0.46410 0.37108 1.13268 0.85909 0.96257 0.96446 1.24652 1.00829 1.05580 0.49312 0.28396 0.41723 1.13288 0.85889 0.98129 1.01923 1.02832 1.22533 1.00185 0.39174 0.50655 0.37146 1.13289 0.85887 0.98288 1.02139 0.88697 1.14948 1.21639 0.32175 0.46216 0.48486 1.15923 0.83115 0.79827 0.80028 1.15681 0.95190 0.95101 0.42803 0.21877 0.20538 1.15917 0.83130 0.80029 0.79777 0.94330 0.97666 1.18235 0.22818 0.29099 0.50417 1.17433 0.81422 0.73174 0.64197 0.89023 0.94336 0.79225 0.10920 0.20515 0.07419 1.17427 0.81420 0.72558 0.61573 0.88079 0.87866 0.91445 0.09947 0.08248 0.17305 1.17453 0.81406 0.74928 0.53192 0.90305 0.90753 0.70199 0.09877 0.06739 0.04088 1.17433 0.81423 0.73646 0.61746 0.87933 0.77748 0.97836 0.13587 0.00324 0.18968 1.17423 0.81429 0.72677 0.69120 0.87051 0.92129 0.92632 0.14235 0.21922 0.20162 1.17432 0.81428 0.73262 0.63260 0.77287 0.95581 0.90293 0.02358 0.21527 0.13535 1.17454 0.81400 0.74263 0.76301 0.85675 0.72326 0.98228 0.14129 0.07298 0.28370 1.17447 0.81421 0.75394 0.59258 0.94652 0.68018 0.94792 0.13164 0.00514 0.14783 1.17431 0.81421 0.74008 0.80590 0.98971 0.76553 0.93309 0.21770 0.11562 0.17894 0.51432 0.25073 0.51094 0.25415 0.50926 0.29099 0.50869 0.26505 0.51738 0.29077 0.50987 0.24005 0.51067 0.22236 0.49033 0.16845 0.50827 0.25451 0.50759 0.28820 0.50760 0.25792 0.50509 0.22098 0.51034 0.26679 0.51189 0.23189 0.50758 0.19272 0.51117 0.26635 0.51265 0.26111 0.49989 0.21157 0.49652 0.19386 0.50010 0.21446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.094930 1.054101 1.413311 -0.526676 -0.616308 -0.423719 -0.517538 -0.517652 -0.500826 -0.714188 -0.376647 -0.358667 0.010602 -0.306434 -0.687807 -0.359618 -0.554449 -0.194424 -0.735075 0.234942 0.234906 0.199751 0.226259 0.191847 0.250078 0.266970 0.341221 0.237225 0.204215 0.234484 0.273930 0.222874 0.256222 0.299704 0.222479 0.226236 0.288549 0.309616 0.285435 0.00000 1.79014510e-01 9.88986858e-01 -1.02311046e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4550 2.5138 -2.6005 3.6453 -132.4700 -127.1904 -155.1990 8.0689 -21.9654 0.4571 5.8165 11.0961 -16.9125 8.0689 -21.9654 0.4571 104.5127 90.3364 -29.3837 -22.0586 -34.6064 15.4015 19.8145 2.3940 -14.2019 -26.5189 -5119.2746 -3525.0165 -1396.1533 -343.8856 -456.1802 -468.6379 -29.7804 -328.4406 -109.7210 -1196.3711 -1081.9251 -772.2688 -17.0459 -92.9366 -195.4664 0 -2038.4883653 6.377E-9 3.208E-5 4.324405,8.2496586,-12.5740636,5.9989941,-16.3307054,0.3398393 C01 [X(C9H20Cl1N2O5P1S1)] 0.1790145 0.9889869 -1.0231105 @ -0.000008618 0.000000678 0.000023551 0.000038833 -0.000056006 0.000088487 0.000082411 -0.000029689 0.000131047 -0.000084716 -0.000030628 -0.000006897 0.000024184 0.000066038 -0.000066829 -0.000011669 -0.000079745 -0.000075329 0.000037860 0.000003338 -0.000027023 -0.000046777 0.000002996 -0.000043620 -0.000054314 0.000000590 -0.000028247 0.000021741 0.000006718 -0.000106516 -0.000010781 -0.000020135 0.000033062 0.000009145 -0.000008755 -0.000005587 0.000020831 0.000015707 0.000025052 0.000014385 0.000045398 -0.000032964 0.000003100 0.000009763 -0.000005693 -0.000015657 0.000023204 -0.000031775 0.000017512 -0.000001347 0.000027837 -0.000038313 0.000084037 0.000048487 0.000005094 -0.000003299 -0.000000225 0.000004047 0.000006005 0.000012739 0.000006251 -0.000006482 0.000000084 0.000005084 -0.000000851 0.000010605 0.000002760 0.000006754 0.000011980 -0.000000114 -0.000001054 -0.000007326 0.000002593 -0.000005122 0.000026689 0.000013539 0.000005095 -0.000006391 0.000006897 0.000007162 0.000036723 -0.000008815 0.000010594 -0.000004196 0.000003749 0.000006742 -0.000007681 -0.000006931 0.000010204 0.000004910 -0.000023500 0.000018050 -0.000010491 -0.000012494 -0.000001820 -0.000039858 0.000004068 0.000001051 0.000026596 0.000001674 0.000005404 0.000013667 -0.000001603 -0.000027210 -0.000001745 -0.000013721 -0.000031923 -0.000014625 0.000006507 -0.000007249 -0.000003377 -0.000011545 -0.000014335 -0.000003832 0.000017305 -0.000009879 0.000008710 314.5984609999999 AuxInfo=1/0/N:15,19,12,17,16,11,14,18,13,1,10,9,5,7,8,6,4,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s13;s10;s1s14;s6s16;s2;s11;s11;s12;s12;s13;s14;s14;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000216851 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C9H20ClN2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.5984609999999 0 1 AuxInfo=1/0/N:15,19,12,17,16,11,14,18,13,1,10,9,5,7,8,6,4,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s13;s10;s1s14;s6s16;s2;s11;s11;s12;s12;s13;s14;s14;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14784.inp" -scrdir="/scratch/" chk=000216851-Freq.chk nprocshared=4 mem=7GB #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 000216851 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000434 0.000095 0.136529 0.027403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.564553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.9501129284 254 572 254 88 88 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:15,19,12,17,16,11,14,18,13,1,10,9,5,7,8,6,4,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s13;s10;s1s14;s6s16;s2;s11;s11;s12;s12;s13;s14;s14;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184432 0.000000 5.314971 5.092492 0.000000 6.588095 6.530565 1.744129 0.000000 5.046029 5.617692 1.590464 2.869172 0.000000 5.097267 1.880667 3.634942 5.203275 3.983715 0.000000 5.028475 1.621101 4.997944 6.164539 5.850680 2.851697 0.000000 6.720093 1.620408 6.302624 7.676117 6.831741 2.853609 2.801036 0.000000 4.139922 4.497306 1.745982 2.711047 2.747968 3.612113 3.981411 5.944230 0.000000 6.438389 4.606280 1.745829 2.636111 2.779562 3.061899 4.733970 5.444591 2.924459 0.000000 4.979037 4.915147 2.795021 3.023599 4.102735 4.432644 3.945627 6.274895 1.482464 3.572746 0.000000 6.097672 6.385610 3.190045 2.511205 4.513153 5.717946 5.433123 7.674062 2.497397 4.085919 1.542714 0.000000 7.044178 6.761650 2.820162 1.502781 4.200721 5.768735 6.062276 7.884867 3.034282 3.395669 2.562696 1.539472 0.000000 2.789845 3.839653 2.772635 4.091149 3.141630 3.223664 3.500779 5.420698 1.476164 3.786907 2.543778 3.801977 4.507209 0.000000 8.262002 8.287131 4.067718 2.398963 5.217109 7.246381 7.565501 9.381345 4.430696 4.656906 3.940322 2.572579 1.528086 5.884365 0.000000 6.649155 4.132927 2.825805 4.022737 3.247472 2.404564 4.751760 4.695110 3.879563 1.466822 4.707144 5.454828 4.860829 4.285415 6.109360 0.000000 1.906362 5.136162 3.702266 4.768758 3.671781 4.620477 4.755281 6.744425 2.469091 5.065107 3.378946 4.313253 5.208358 1.533086 6.373481 5.616781 0.000000 6.480201 2.829550 3.768722 5.077818 4.310690 1.479685 3.664946 3.169506 4.220662 2.526531 4.866973 5.923988 5.627087 4.295642 7.017690 1.543417 5.757448 0.000000 4.146381 1.898334 5.763843 7.375453 5.844720 2.794760 2.890518 2.907366 5.045086 5.710204 5.750186 7.255390 7.795187 3.896725 9.303635 5.171378 4.753550 4.132169 0.000000 4.521074 5.037539 3.709236 4.026144 4.818962 4.892772 3.871841 6.473412 2.097729 4.571739 1.104808 2.177945 3.511124 2.593380 4.743695 5.580971 3.116955 5.552968 5.665962 0.000000 5.597720 4.408264 3.147133 3.434236 4.590940 4.089173 3.363966 5.596420 2.149766 3.345470 1.113152 2.197826 2.844552 3.063726 4.278257 4.386713 4.191232 4.327570 5.567499 1.779220 0.000000 6.817041 6.891053 4.229242 3.453517 5.606504 6.446687 5.749876 8.105492 3.444562 4.905832 2.174399 1.107670 2.160117 4.637179 2.817695 6.265984 5.132659 6.599997 7.870849 2.499148 2.512691 0.000000 5.841767 7.003621 3.471928 2.769252 4.495853 6.278169 6.097351 8.396788 2.746456 4.720840 2.177515 1.105919 2.170936 3.897182 2.790683 6.061617 4.008098 6.630637 7.630387 2.501938 3.106319 1.792288 0.000000 7.504175 6.404420 3.114883 2.124364 4.633226 5.492052 5.712960 7.356219 3.391851 3.090223 2.788582 2.172143 1.113515 4.816032 2.179589 4.501238 5.770272 5.137176 7.666970 3.791229 2.612498 2.495369 3.086100 0.000000 2.916801 3.207546 3.569409 4.802779 4.148786 3.156005 2.580708 4.813565 2.115192 4.245988 2.620580 4.090250 4.953311 1.106620 6.389300 4.656242 2.185333 4.307299 3.368085 2.399001 2.867578 4.721093 4.346424 5.095421 0.000000 2.972822 3.492079 2.747161 4.356809 2.725657 2.543514 3.643255 4.990786 2.121779 3.535559 3.399396 4.613224 5.040941 1.103040 6.429107 3.686759 2.160032 3.705798 3.389586 3.626963 3.742377 5.514788 4.751892 5.266990 1.786356 0.000000 7.326801 5.313343 2.381046 2.576021 3.547234 3.914979 5.299108 6.014316 3.538212 1.021013 3.855471 4.073467 3.095865 4.602661 4.195051 2.141089 5.853592 3.137132 6.586251 4.924488 3.511636 4.760483 4.814455 2.568513 5.000114 4.484503 0.000000 8.970820 8.685926 4.314759 2.602065 5.363332 7.495723 8.115543 9.668314 5.045525 4.647456 4.733621 3.521128 2.174404 6.507082 1.102806 6.027995 7.089172 7.078676 9.768134 5.640899 4.950499 3.823405 3.792845 2.516995 7.066033 6.904126 4.038284 0.000000 8.858024 8.738431 4.953773 3.384549 6.209368 7.880515 7.857154 9.791302 5.072445 5.417874 4.283458 2.849362 2.175851 6.506090 1.105659 6.871649 7.001798 7.636179 9.847656 4.959438 4.505730 2.645022 3.165048 2.529110 6.867631 7.150266 4.884812 1.794804 0.000000 8.077533 8.770354 4.282419 2.658386 5.187142 7.688768 8.059871 9.977769 4.577256 5.210852 4.240655 2.819981 2.171256 5.947258 1.103475 6.642344 6.174147 7.613567 9.596455 4.916295 4.818224 3.177770 2.585037 3.096263 6.560480 6.525015 4.905761 1.787395 1.797170 0.000000 6.235847 4.394498 2.855940 4.263301 2.697289 2.521503 5.179066 5.070297 3.986271 2.111578 5.088913 5.855392 5.334435 4.166070 6.544112 1.106364 5.321779 2.175650 5.031631 5.892620 4.976053 6.776971 6.289133 5.180275 4.703176 3.369973 2.938087 6.476593 7.406874 6.918411 0.000000 7.743490 4.962596 3.643590 4.535512 4.018453 3.341525 5.635716 5.242924 4.868550 2.109983 5.590285 6.175793 5.363037 5.378666 6.457644 1.107607 6.692176 2.154131 6.087221 6.525824 5.194780 6.934225 6.826063 4.891926 5.742658 4.784620 2.337476 6.195386 7.206918 7.065121 1.777948 0.000000 2.440636 5.753244 4.217375 4.951189 4.432916 5.419016 5.079863 7.370849 2.768514 5.629022 3.220154 3.978425 5.117036 2.212618 6.170490 6.365865 1.100142 6.492714 5.493662 2.692650 4.141896 4.646542 3.543022 5.750969 2.580917 3.103393 6.297330 7.011595 6.670496 5.908052 6.193359 7.425780 0.000000 2.448533 5.832510 3.582371 4.597507 3.159457 5.011447 5.636618 7.397616 2.815900 5.112437 3.936431 4.608919 5.287078 2.195592 6.316303 5.657938 1.098843 6.050402 5.398992 3.883527 4.818346 5.542597 4.154781 5.965529 3.106818 2.478328 5.908080 6.943567 7.065838 5.992085 5.206417 6.678163 1.819387 0.000000 6.921578 2.898360 4.049375 5.101147 4.928697 2.140155 3.349428 3.105981 4.315331 2.683068 4.617882 5.639980 5.361235 4.574728 6.748359 2.186103 6.099849 1.106094 4.552435 5.305558 3.865334 6.158100 6.482557 4.701144 4.414067 4.227104 3.014118 6.839591 7.228648 7.459994 3.084129 2.618025 6.685713 6.515701 0.000000 7.175591 3.192157 4.753188 6.069986 5.089385 2.123530 4.332735 3.034424 5.282090 3.461326 5.966638 7.027191 6.678083 5.230765 8.029191 2.198869 6.644177 1.106613 4.355665 6.620682 5.406809 7.695291 7.727621 6.153517 5.214083 4.521724 3.994676 8.013691 8.657275 8.636947 2.611763 2.402657 7.442962 6.902418 1.810286 0.000000 4.725636 2.437582 6.047848 7.734671 5.920723 2.883230 3.770426 3.030292 5.614007 5.874361 6.479282 7.933993 8.316227 4.512539 9.808544 5.091212 5.355333 4.089983 1.097333 6.518050 6.297903 8.626525 8.300133 8.175196 4.189612 3.777074 6.780320 10.176531 10.429493 10.101189 4.812276 5.909484 6.216273 5.829104 4.705300 4.071829 0.000000 3.065346 2.451773 5.190740 6.793225 5.187351 2.888070 3.028495 3.792562 4.337687 5.457584 5.144967 6.617284 7.249931 3.034652 8.723442 5.125539 3.710632 4.354935 1.099027 4.995894 5.161947 7.289476 6.865925 7.267701 2.611845 2.586955 6.378582 9.246699 9.299492 8.911835 4.886471 6.140391 4.477609 4.358620 4.817015 4.780371 1.828842 0.000000 4.538646 2.436023 6.714143 8.264997 6.871663 3.769527 3.125580 3.149018 5.826734 6.664315 6.357746 7.893312 8.557660 4.647282 10.070189 6.171507 5.379659 5.026639 1.099041 6.122765 6.133668 8.405624 8.274999 8.405108 3.943052 4.310095 7.494725 10.594387 10.536625 10.371928 6.100943 7.065224 5.988645 6.129479 5.302704 5.203436 1.829777 1.827047 0.000000 C9H20ClN2O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:15,19,12,17,16,11,14,18,13,1,10,9,5,7,8,6,4,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s13;s10;s1s14;s6s16;s2;s11;s11;s12;s12;s13;s14;s14;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3282342 0.1969245 0.1549052 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= 13861 NPrTT= 66886 LenC2= 12042 LenP2D= 36027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.37D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2037.59192161071 -2037.77132800057 -0.179406389856 -2035.12465384929 2.646674151273 -2037.89185637684 -2.767202527551 -2036.33042283875 1.561433538094 -2038.40213305686 -2.071710218113 -2038.42893814819 -0.026805091329 -2038.45835694047 -0.029418792275 -2038.48506719874 -0.026710258269 -2038.48731250825 -0.002245309519 -2038.48760022121 -0.000287712955 -2038.48761561698 -0.000015395774 -2038.48762038046 -0.000004763477 -2038.48816770431 -0.000547323854 -2038.48815897513 0.000008729188 -2038.48817013136 -0.000011156237 -2038.48817019761 -0.000000066246 -2038.48817028928 -0.000000091672 -2038.48817040584 -0.000000116557 -2038.48817041333 -0.000000007488 -2038.48817041346 -0.000000000134 -2038.48817041371 -0.000000000256 -2038.48817041374 -0.000000000025 -2038.48817041 23 2.031126170508e+03 -9.056819836510e+03 2.865255382660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712444. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.29D+02 6.90D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.66D+02 3.64D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.04D+00 1.77D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 4.65D-04 2.46D-03. 79 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.40D-08 2.22D-05. 11 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 4.74D-12 3.73D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.62D-16 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 561 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.633 -14.396 183.169 7.202 5.243 159.507 362.223 -4.025 330.908 7.267 8.753 351.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3663.800S 2017-11-21T22:22:03.000+01:00 -100.68677 -88.32196 -76.49572 -18.81323 -18.79327 -18.79227 -18.78381 -18.73177 -14.01916 -14.01454 -9.97729 -9.96802 -9.96629 -9.95475 -9.95173 -9.94699 -9.94015 -9.91615 -9.89914 -9.16533 -7.91292 -6.99062 -6.97798 -6.97735 -6.46514 -5.93265 -5.93144 -5.93001 -4.68233 -4.68079 -4.68057 -1.00705 -0.94970 -0.93032 -0.90600 -0.88348 -0.84341 -0.82762 -0.76563 -0.74051 -0.73541 -0.69063 -0.68143 -0.64713 -0.61174 -0.59603 -0.58162 -0.56219 -0.55289 -0.51751 -0.49380 -0.47856 -0.46769 -0.45803 -0.45319 -0.44841 -0.44459 -0.42299 -0.41650 -0.41532 -0.40865 -0.40315 -0.39851 -0.39194 -0.37756 -0.37405 -0.37005 -0.36001 -0.35070 -0.34565 -0.34086 -0.33565 -0.33223 -0.32432 -0.31486 -0.28430 -0.27990 -0.27349 -0.26952 -0.26355 -0.25850 -0.25394 -0.25236 -0.24972 -0.24200 -0.23390 -0.22189 -0.19621 -0.13078 -0.07247 -0.03509 -0.02444 -0.02002 0.00146 0.00711 0.04375 0.05075 0.05378 0.06880 0.07576 0.08570 0.09386 0.09928 0.10266 0.10589 0.11114 0.11435 0.11831 0.12097 0.12551 0.13023 0.13556 0.14375 0.15279 0.15906 0.16612 0.17328 0.17553 0.18386 0.18446 0.18737 0.19168 0.19641 0.20494 0.20731 0.21264 0.22328 0.22976 0.23714 0.24353 0.25154 0.26334 0.26768 0.27007 0.28604 0.29248 0.29917 0.31197 0.31573 0.33309 0.33859 0.34738 0.36092 0.36697 0.37518 0.38762 0.39861 0.40488 0.41184 0.41409 0.43775 0.44446 0.46312 0.46776 0.48533 0.50371 0.50996 0.54071 0.54415 0.56257 0.57465 0.60295 0.62226 0.62846 0.63364 0.64693 0.65585 0.66818 0.69021 0.70124 0.71648 0.72130 0.72757 0.74138 0.75641 0.76644 0.78148 0.79752 0.81429 0.82081 0.83341 0.85004 0.85432 0.87001 0.87936 0.89708 0.90516 0.90808 0.91977 0.92841 0.94952 0.95795 0.98069 0.98922 1.00367 1.01784 1.03027 1.03619 1.04543 1.04924 1.07361 1.07606 1.09035 1.09888 1.10861 1.11561 1.12532 1.13188 1.13764 1.15672 1.20984 1.21842 1.25742 1.26843 1.33919 1.36359 1.37359 1.41967 1.46583 1.48255 1.61833 1.64007 1.67212 4.67751 4.70064 4.80648 5.02724 5.05058 5.09741 5.90691 5.92264 5.92698 6.27199 7.21246 8.65814 22.45777 22.45924 22.48402 22.49807 22.56093 22.58841 22.61621 22.62342 22.65193 31.45616 31.51306 41.37336 41.38502 41.46569 41.51008 41.52967 166.63404 191.42889 217.52992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.094899 1.053921 1.415201 -0.526791 -0.616600 -0.423779 -0.517533 -0.517655 -0.501416 -0.714921 -0.376570 -0.358616 0.010430 -0.306387 -0.687722 -0.359428 -0.554400 -0.194369 -0.735022 0.234895 0.234841 0.199746 0.226238 0.191864 0.250115 0.266806 0.341241 0.237209 0.204190 0.234465 0.273811 0.222875 0.256204 0.299687 0.222500 0.226296 0.288537 0.309604 0.285433 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 Cl S P O O O O O N N C C C C C C C C C -0.094899 1.053921 1.415201 -0.526791 -0.616600 -0.423779 -0.517533 -0.517655 -0.501416 -0.373680 0.093166 0.067368 0.202294 0.210534 -0.011858 0.137258 0.001491 0.254426 0.148553 0.00000 5.01187420e-01 -8.30086795e-01 1.05665304e+00 2.20633432e+02 -1.43957369e+01 1.83169114e+02 7.20205930e+00 5.24285443e+00 1.59506570e+02 -15.9084 -0.9567 0.0004 0.0015 0.0015 5.6847 11.5333 19.2396 36.9634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1906 18.4962 36.9397 39.6814 48.4946 56.2300 64.2568 77.4628 89.7317 106.1304 124.1754 150.6900 164.4261 192.3138 206.2946 209.8958 218.0193 222.0356 229.0424 239.1588 251.1711 256.9149 272.8023 284.4820 291.6852 311.1196 352.6469 370.3569 373.1409 404.6830 414.7037 445.7689 448.7741 471.7135 554.8685 560.9440 591.2037 600.7076 654.6722 677.2477 730.1103 781.9224 805.0697 830.8680 833.8043 858.9389 876.5822 903.5769 910.8869 946.7392 972.8580 979.8797 1004.9415 1018.9706 1035.0948 1037.9637 1047.1730 1060.9260 1077.2763 1078.3101 1116.8221 1124.0674 1137.7230 1173.4778 1199.9415 1210.4372 1232.2144 1245.5195 1255.0051 1256.6539 1301.2571 1311.3851 1319.8938 1320.3008 1343.8390 1354.5514 1360.1650 1364.7571 1371.3317 1388.2243 1389.6885 1412.6791 1421.6519 1434.0468 1445.3453 1450.1287 1456.1365 1460.9067 1473.7734 1476.2014 1487.6609 2932.0605 2936.8317 2986.3337 2991.2108 2994.0498 2995.1062 2998.9855 3029.8615 3043.9212 3052.7145 3063.5602 3064.9802 3065.4354 3078.9801 3091.9784 3106.6023 3160.5053 3174.4416 3192.6239 3565.5572 4.9955 5.5563 5.9147 6.7158 4.9593 8.0544 4.3711 5.6526 3.4267 2.9513 3.4996 4.4268 1.0606 4.9356 1.1523 4.0456 4.1267 4.4531 2.4621 2.2933 3.6805 3.0244 2.2175 5.3789 5.6338 2.2619 7.9189 5.0876 5.2984 4.4281 5.1400 3.4297 3.9080 3.2406 3.5299 2.9989 9.0459 5.4492 5.6663 5.4927 4.2626 1.1408 3.1324 3.3887 11.0497 2.2455 2.8463 2.4967 2.6464 1.3721 1.6041 1.6538 1.9664 1.3366 2.2901 3.1215 5.3014 2.7710 2.4521 2.7513 1.9264 3.4204 2.1216 2.3922 1.4498 1.1757 1.7297 1.1646 1.3397 1.1133 1.2764 1.2051 1.1706 1.1563 1.2356 1.2620 1.6288 1.2726 1.3057 1.2315 1.2167 1.0515 1.0515 1.0937 1.0722 1.0968 1.0482 1.0819 1.0765 1.0517 1.0716 1.0723 1.0810 1.0566 1.0457 1.0598 1.0512 1.0628 1.0252 1.0927 1.1030 1.0968 1.0639 1.1080 1.0993 1.0989 1.1006 1.1128 1.1081 1.1077 1.0765 0.0003 0.0011 0.0048 0.0062 0.0069 0.0150 0.0106 0.0200 0.0163 0.0196 0.0318 0.0592 0.0169 0.1075 0.0289 0.1050 0.1156 0.1293 0.0761 0.0773 0.1368 0.1176 0.0972 0.2565 0.2824 0.1290 0.5802 0.4112 0.4346 0.4273 0.5208 0.4015 0.4637 0.4249 0.6403 0.5560 1.8628 1.1585 1.4309 1.4843 1.3388 0.4110 1.1962 1.3783 4.5262 0.9761 1.2886 1.2010 1.2937 0.7246 0.8945 0.9356 1.1700 0.8177 1.4457 1.9814 3.4251 1.8377 1.6766 1.8848 1.4157 2.5463 1.6180 1.9409 1.2299 1.0149 1.5473 1.0644 1.2432 1.0358 1.2734 1.2210 1.2015 1.1875 1.3146 1.3642 1.7754 1.3965 1.4467 1.3983 1.3844 1.2363 1.2521 1.3252 1.3197 1.3589 1.3095 1.3604 1.3777 1.3503 1.3973 5.4314 5.4931 5.5521 5.5126 5.5975 5.5558 5.6319 5.5450 5.9649 6.0559 6.0651 5.8888 6.1344 6.1400 6.1898 6.2580 6.5491 6.5789 6.6524 8.0634 4.9400 3.4321 1.4557 1.1805 3.9504 2.6287 2.2612 2.2134 2.7879 0.9631 5.8934 3.9718 0.1374 3.3667 0.8240 0.9458 2.5326 8.0878 23.9659 23.4141 6.0454 13.9725 4.7401 8.7972 16.7943 24.5074 25.5664 9.6030 32.3718 41.4240 28.9604 1.2897 10.7500 2.9737 41.3413 29.4715 26.4921 21.1399 26.4667 137.0349 119.8075 14.8474 76.7653 59.0382 56.2493 59.5702 100.2518 5.6521 62.5240 20.4234 6.2243 32.9680 37.3914 11.9402 71.1427 49.6033 65.5125 19.3029 30.6220 33.0617 59.7168 128.0256 13.2392 38.2086 14.5578 34.2738 24.5524 14.1580 15.5223 30.2103 1.6159 25.0899 4.0418 1.3782 2.2073 7.7935 12.3677 3.4392 4.7460 34.1498 25.9624 9.0481 10.0810 9.2698 16.3848 6.8558 12.4291 17.2177 13.8676 6.4754 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