Gaussian 09 GINC-KIMIK2068 CBGUSER 000210266 EM64L-G09RevD.01 11-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 332.2681999999998 0 1 AuxInfo=1/0/N:11,12,20,21,18,19,13,15,14,16,22,17,9,10,7,8,4,5,6,3,1,2/E:(3,4)(5,6)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:40SSOOO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s8;;s11;s9s11;s3s12;s9;s1s15;s3;s17;s17;s18;s19;s10s20s21;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31205.inp" -scrdir="/scratch/" chk=000210266.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 000210266 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 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 7 8 9 9 9 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 2 16 4 5 6 14 17 40 10 10 13 15 31 22 12 13 23 24 14 25 26 27 28 29 30 16 32 33 34 35 18 19 20 36 21 37 22 38 22 39 2.0579 1.8215 1.6792 1.4234 1.4219 1.4691 1.3598 0.9721 1.2225 1.2218 1.4959 1.497 1.0274 1.4657 1.5307 1.5381 1.1105 1.1075 1.5262 1.11 1.1102 1.1117 1.1136 1.1027 1.1028 1.5271 1.1146 1.1167 1.1104 1.1129 1.407 1.4177 1.3915 1.0857 1.3825 1.0895 1.4056 1.0972 1.4134 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 14 2 13 13 15 7 7 8 12 12 12 13 13 23 11 11 11 14 14 25 9 9 9 11 11 27 3 3 3 12 12 29 9 9 9 16 16 32 1 1 1 15 15 34 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 10 10 20 1 2 2 2 2 2 2 3 4 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 5 6 5 6 6 17 40 15 31 31 8 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 16 32 33 32 33 33 15 34 35 34 35 35 18 19 19 20 36 36 21 37 37 22 38 38 22 39 39 20 21 21 102.3671 97.386 109.9446 109.6086 105.6008 106.5616 124.205 118.9014 117.2497 111.7855 109.6751 109.4197 124.4267 117.7232 117.8501 110.7399 110.5118 110.3274 109.1415 110.201 105.8004 110.7303 110.8928 110.792 109.5735 109.552 105.1502 108.5873 113.2078 108.0639 110.3486 109.8273 106.7429 102.3074 108.3618 108.4768 113.1202 113.0394 110.9902 107.1641 108.8451 113.1566 110.2549 111.1437 106.2727 109.5968 110.8937 106.8916 112.3711 110.9505 105.9536 125.4305 112.8235 121.7461 118.6766 121.5732 119.7502 118.9644 119.2432 121.7923 119.9895 120.6179 119.3925 119.6951 121.066 119.2389 119.6298 119.442 120.9282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 2 2 2 1 5 6 17 17 17 14 14 15 15 15 31 31 31 13 13 13 31 31 31 7 7 8 8 13 13 13 23 23 23 24 24 24 12 12 12 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 9 9 9 32 32 32 33 33 33 3 3 19 19 3 3 18 18 17 17 36 36 17 17 37 37 18 18 38 38 19 19 39 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 16 16 16 4 4 4 14 14 14 17 17 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 5 6 15 34 35 40 40 40 12 29 30 18 19 11 27 28 11 27 28 16 32 33 16 32 33 20 21 20 21 14 25 26 14 25 26 14 25 26 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 1 34 35 1 34 35 1 34 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 10 21 10 21 10 20 10 20 73.1321 -177.2635 -37.4352 -81.4861 43.1491 158.1978 133.3629 20.2019 -113.5832 -179.5524 60.7204 -59.8666 -0.0564 179.9736 -179.4058 57.6819 -60.322 59.0493 -63.8631 178.133 168.6756 49.4484 -68.4564 -69.6321 171.1407 53.2359 -0.0131 179.9915 179.9946 -0.0009 -178.9354 59.2018 -57.1686 -57.8696 -179.7324 63.8973 58.7856 -63.0772 -179.4476 176.004 -59.3749 58.0339 54.1309 178.752 -63.8391 -61.6432 62.9779 -179.6133 -178.3433 -62.001 65.2156 -55.7096 60.6327 -172.1507 59.1645 175.5068 -57.2766 -178.253 57.9739 -60.441 -59.9375 176.2894 57.8745 57.6404 -66.1328 175.4524 -179.9623 0.0659 0.0052 -179.9666 179.9637 -0.0524 -0.0075 179.9763 0.0097 -179.9933 179.982 -0.021 -0.005 179.9956 -179.9884 0.0122 179.9823 -0.0223 -0.0148 179.9806 -179.9847 0.0199 0.0147 -179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 10365 LenP2D= 31767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.38D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00263 0.00338 0.00350 0.00390 0.00415 0.00435 0.00530 0.00686 0.00823 0.00902 0.01480 0.01636 0.01935 0.02007 0.02052 0.02073 0.02103 0.02112 0.02136 0.02181 0.02557 0.03566 0.03647 0.03919 0.04177 0.04718 0.04821 0.04886 0.05313 0.05428 0.05537 0.05601 0.05699 0.05875 0.08183 0.08208 0.08643 0.09001 0.10224 0.10875 0.11068 0.11524 0.12089 0.12117 0.12303 0.12618 0.12707 0.13758 0.13820 0.13893 0.15639 0.16001 0.16004 0.16078 0.16160 0.16649 0.18165 0.20295 0.20692 0.21921 0.21957 0.21970 0.22012 0.22015 0.22553 0.22967 0.23226 0.23319 0.24146 0.24619 0.25011 0.25017 0.25094 0.26415 0.26535 0.28706 0.29507 0.30037 0.30436 0.31148 0.31965 0.32160 0.32242 0.32390 0.32447 0.32543 0.32583 0.32613 0.32726 0.32821 0.32872 0.33377 0.33409 0.34009 0.34053 0.34272 0.34880 0.35219 0.35437 0.38216 0.40642 0.41750 0.43193 0.44254 0.44987 0.46071 0.49575 0.52996 0.54757 0.62779 0.87036 0.94459 1.07307 RFO step: Lambda=-1.03709943D-08. 1 2 0.00038471 0.00000024 0.00000024 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 4.66577 3.53686 3.51748 3.05296 3.06952 2.79835 2.62900 1.89691 2.44632 2.44562 2.78836 2.78340 1.94563 2.78417 2.92063 2.91293 2.09228 2.09916 2.89007 2.09126 2.09098 2.11337 2.09376 2.09636 2.09603 2.90396 2.09101 2.10778 2.09672 2.09015 2.68711 2.68754 2.65812 2.06535 2.64663 2.06650 2.66763 2.06589 2.67793 2.06521 1.63291 1.68259 2.02815 1.86733 1.88018 1.88007 2.07916 2.07079 1.87186 2.03416 1.96809 1.96505 2.16041 2.06229 2.06049 1.95342 1.93072 1.91138 1.89680 1.90483 1.86438 1.95057 1.92292 1.92238 1.89787 1.90015 1.86784 1.93882 1.95826 1.88384 1.90648 1.91423 1.86017 1.86222 1.90804 1.90773 1.93984 1.94270 1.90262 1.89654 1.89017 1.98623 1.91799 1.90493 1.86739 1.95632 1.86355 1.86473 1.93129 1.96013 1.88312 2.17206 2.01068 2.10044 2.08666 2.11479 2.08173 2.09647 2.06827 2.11844 2.08480 2.11892 2.07946 2.07767 2.12283 2.08269 2.08138 2.08147 2.12033 1.75976 -2.54467 -0.17347 -1.61774 0.49981 2.51127 2.78435 0.68720 -1.57627 3.12891 1.02959 -1.05171 0.00183 -3.13992 -3.09924 1.04428 -1.00006 0.87176 -1.26792 2.97093 2.95517 0.87232 -1.20177 -1.01444 -3.09729 1.11181 -0.00012 -3.14133 3.14136 0.00015 3.12182 1.00980 -1.04681 -1.04336 3.12780 1.07119 1.00700 -1.10502 3.12156 -3.12491 -0.95558 1.07721 1.02082 -3.09303 -1.06024 -1.00631 1.16302 -3.08738 -3.13236 -1.05359 1.07083 -1.00585 1.07292 -3.08584 1.02343 3.10220 -1.05656 -3.14020 1.06488 -1.04064 -1.07484 3.13024 1.02472 0.96790 -1.11021 3.06746 -3.14131 0.00063 0.00045 -3.14080 3.14153 -0.00004 -0.00022 3.14140 -0.00030 -3.14158 3.14096 -0.00032 -0.00016 3.14129 3.14141 -0.00033 -3.14129 -0.00008 0.00000 3.14120 3.14152 0.00032 0.00006 -3.14114 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 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0.00019 0.00001 0.00001 0.00001 0.00004 0.00007 0.00005 0.00024 0.00027 0.00025 0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00010 0.00004 0.00008 0.00010 0.00004 0.00007 0.00009 0.00002 -0.00005 -0.00001 0.00004 0.00007 0.00004 0.00005 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00011 0.00006 0.00018 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00008 -0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00022 0.00002 -0.00009 -0.00017 -0.00001 0.00006 0.00008 -0.00013 0.00006 0.00008 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00001 -0.00005 -0.00002 -0.00008 0.00007 0.00005 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00043 -0.00049 -0.00047 0.00007 0.00012 0.00009 -0.00177 -0.00183 -0.00178 -0.00004 -0.00002 -0.00004 0.00021 0.00011 0.00027 0.00026 0.00027 0.00007 0.00007 0.00007 0.00001 0.00004 0.00004 0.00022 0.00026 0.00025 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00001 0.00004 0.00006 0.00003 0.00003 0.00005 0.00001 0.00001 0.00002 -0.00008 0.00001 0.00002 -0.00008 -0.00001 -0.00001 -0.00011 -0.00006 -0.00002 0.00005 0.00008 0.00005 0.00006 -0.00005 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 4.66567 3.53692 3.51765 3.05299 3.06956 2.79832 2.62897 1.89689 2.44631 2.44560 2.78829 2.78335 1.94561 2.78419 2.92062 2.91295 2.09228 2.09916 2.89007 2.09126 2.09098 2.11337 2.09377 2.09636 2.09603 2.90391 2.09102 2.10778 2.09672 2.09016 2.68714 2.68755 2.65812 2.06535 2.64663 2.06650 2.66762 2.06589 2.67793 2.06521 1.63294 1.68281 2.02816 1.86724 1.88001 1.88005 2.07922 2.07086 1.87173 2.03422 1.96817 1.96508 2.16042 2.06228 2.06048 1.95340 1.93071 1.91140 1.89680 1.90483 1.86438 1.95058 1.92293 1.92237 1.89786 1.90016 1.86782 1.93883 1.95829 1.88385 1.90647 1.91422 1.86015 1.86224 1.90806 1.90774 1.93981 1.94269 1.90262 1.89656 1.89018 1.98623 1.91794 1.90494 1.86738 1.95627 1.86353 1.86465 1.93136 1.96019 1.88313 2.17209 2.01069 2.10041 2.08668 2.11479 2.08172 2.09648 2.06827 2.11844 2.08481 2.11891 2.07947 2.07769 2.12281 2.08268 2.08140 2.08148 2.12031 1.75933 -2.54516 -0.17394 -1.61767 0.49993 2.51136 2.78258 0.68537 -1.57806 3.12887 1.02956 -1.05174 0.00204 -3.13981 -3.09897 1.04454 -0.99980 0.87183 -1.26784 2.97101 2.95518 0.87236 -1.20173 -1.01422 -3.09703 1.11206 -0.00012 -3.14131 3.14135 0.00015 3.12180 1.00977 -1.04683 -1.04340 3.12775 1.07116 1.00698 -1.10505 3.12154 -3.12493 -0.95558 1.07717 1.02081 -3.09302 -1.06027 -1.00633 1.16303 -3.08741 -3.13233 -1.05354 1.07084 -1.00581 1.07298 -3.08582 1.02346 3.10225 -1.05655 -3.14019 1.06489 -1.04072 -1.07483 3.13026 1.02464 0.96789 -1.11022 3.06735 -3.14137 0.00061 0.00050 -3.14072 3.14157 0.00002 -0.00027 3.14136 -0.00031 -3.14158 3.14091 -0.00036 -0.00015 3.14131 3.14141 -0.00032 -3.14129 -0.00010 -0.00002 3.14117 3.14152 0.00034 0.00006 -3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.002066 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.642992e-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 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 7 8 9 9 9 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 2 16 4 5 6 14 17 40 10 10 13 15 31 22 12 13 23 24 14 25 26 27 28 29 30 16 32 33 34 35 18 19 20 36 21 37 22 38 22 39 2.469 1.8716 1.8614 1.6156 1.6243 1.4808 1.3912 1.0038 1.2945 1.2942 1.4755 1.4729 1.0296 1.4733 1.5455 1.5415 1.1072 1.1108 1.5294 1.1066 1.1065 1.1183 1.108 1.1093 1.1092 1.5367 1.1065 1.1154 1.1095 1.1061 1.422 1.4222 1.4066 1.0929 1.4005 1.0935 1.4116 1.0932 1.4171 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 14 2 13 13 15 7 7 8 12 12 12 13 13 23 11 11 11 14 14 25 9 9 9 11 11 27 3 3 3 12 12 29 9 9 9 16 16 32 1 1 1 15 15 34 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 10 10 20 1 2 2 2 2 2 2 3 4 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 5 6 5 6 6 17 40 15 31 31 8 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 16 32 33 32 33 33 15 34 35 34 35 35 18 19 19 20 36 36 21 37 37 22 38 38 22 39 39 20 21 21 93.5586 96.4056 116.2043 106.9901 107.7265 107.7199 119.1271 118.6475 107.2497 116.5488 112.7631 112.5889 123.7824 118.1603 118.0573 111.9226 110.6219 109.514 108.6784 109.139 106.8209 111.7594 110.175 110.1443 108.7398 108.8706 107.0191 111.0862 112.2003 107.9358 109.2334 109.6775 106.5801 106.6976 109.3228 109.3046 111.1444 111.3086 109.0123 108.6637 108.2986 113.8023 109.8925 109.1443 106.9933 112.0889 106.7734 106.8412 110.6549 112.3074 107.8946 124.45 115.2037 120.3463 119.5569 121.1687 119.2744 120.1187 118.5034 121.3778 119.4503 121.4053 119.1444 119.042 121.6289 119.3291 119.2546 119.2597 121.4857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 2 2 2 1 5 6 17 17 17 14 14 15 15 15 31 31 31 13 13 13 31 31 31 7 7 8 8 13 13 13 23 23 23 24 24 24 12 12 12 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 9 9 9 32 32 32 33 33 33 3 3 19 19 3 3 18 18 17 17 36 36 17 17 37 37 18 18 38 38 19 19 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 16 16 16 4 4 4 14 14 14 17 17 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 5 6 15 34 35 40 40 40 12 29 30 18 19 11 27 28 11 27 28 16 32 33 16 32 33 20 21 20 21 14 25 26 14 25 26 14 25 26 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 1 34 35 1 34 35 1 34 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 10 21 10 21 10 20 10 100.827 -145.7989 -9.9392 -92.6899 28.6369 143.8851 159.5313 39.3736 -90.3138 179.2732 58.9909 -60.2583 0.1051 -179.9039 -177.5732 59.8326 -57.2993 49.948 -72.6462 170.2219 169.3188 49.9802 -68.8563 -58.123 -177.4616 63.7019 -0.0071 -179.9852 179.9867 0.0085 178.8673 57.8571 -59.9778 -59.7802 179.2096 61.3748 57.6971 -63.3131 178.8521 -179.0442 -54.7508 61.7196 58.4888 -177.2178 -60.7475 -57.6575 66.6359 -176.8937 -179.4709 -60.3662 61.3543 -57.6309 61.4739 -176.8057 58.6384 177.7432 -60.5364 -179.9202 61.0131 -59.6242 -61.5837 179.3495 58.7123 55.4564 -63.6103 175.7524 -179.9838 0.036 0.0257 -179.9546 179.9962 -0.0024 -0.0124 179.989 -0.017 -179.9992 179.9636 -0.0185 -0.0092 179.9828 179.9893 -0.0187 -179.9825 -0.0049 0.0001 179.9777 179.9957 0.0181 0.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2681999999998 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12.654145 13.260318 2.375530 12.915380 14.860606 12.344864 4.804016 4.176144 8.624464 3.772942 6.184672 4.776622 7.325022 3.743755 9.832723 11.057598 1.422184 2.467387 0.000000 13.351849 13.872234 3.747925 13.875937 15.412772 12.735444 2.775592 3.649348 9.221640 2.489215 6.770887 5.803583 8.218931 4.314089 10.619734 11.575407 2.444143 1.406617 2.834351 0.000000 13.967758 14.544071 3.672350 14.242883 16.135311 13.568361 3.655699 2.776270 9.898606 2.493950 7.428828 6.087003 8.644472 4.914455 11.150366 12.330784 2.446034 2.843418 1.400537 2.467902 0.000000 14.276909 14.814888 4.190156 14.676227 16.380583 13.735634 2.376283 2.374700 10.151434 1.473319 7.666528 6.504197 9.024569 5.127571 11.493308 12.553828 2.802126 2.433904 2.428297 1.411649 1.417100 0.000000 6.684996 7.643682 4.151557 7.892521 9.189266 6.810844 9.498980 10.087027 2.715861 9.145728 1.107187 2.195425 2.166820 2.805680 4.097563 4.923558 5.207926 5.404667 6.459140 6.765021 7.630984 7.748678 0.000000 6.795320 7.166430 4.118663 7.303484 8.716274 6.103026 9.440976 10.033010 2.717983 9.090161 1.110825 2.183933 2.175503 2.773490 4.126101 5.037247 5.164186 5.353424 6.417187 6.710384 7.583438 7.695524 1.780901 0.000000 8.038745 8.510376 2.618449 8.109017 10.115949 7.715354 8.837158 8.848554 4.158129 8.162560 2.189316 1.106647 2.794078 2.156639 5.213806 6.552382 3.942958 4.781088 4.809661 6.132054 6.151312 6.700481 3.110398 2.545651 0.000000 7.976367 8.943870 2.628862 8.674278 10.554355 8.309256 8.857961 8.870693 4.178481 8.183896 2.188811 1.106497 2.810345 2.158224 5.220003 6.491507 3.958832 4.796559 4.827870 6.150176 6.171484 6.720768 2.547133 3.103136 1.779270 0.000000 5.588419 6.074642 5.044262 5.666823 7.686694 5.480351 11.191514 11.347323 2.162158 10.605764 2.182326 2.758224 1.118346 4.182907 2.823535 4.262170 6.378604 7.044257 7.314384 8.437187 8.660174 9.144057 3.091161 2.551218 2.529488 3.097664 0.000000 5.399137 6.578673 5.123724 6.380338 8.164359 6.200163 11.266584 11.440020 2.100412 10.689877 2.180339 2.816850 1.107972 4.235199 2.733587 4.059555 6.459015 7.109664 7.408686 8.506659 8.754222 9.227355 2.503604 3.093348 3.159704 2.615599 1.784788 0.000000 9.321469 9.704324 2.123821 9.694043 11.255922 8.602505 6.921785 7.467764 5.189085 6.524386 2.815063 2.189426 4.239305 1.109346 6.573320 7.575162 2.755749 2.848240 4.078812 4.191730 5.107053 5.137056 3.175925 2.583471 2.520840 3.092560 4.409953 4.797642 0.000000 9.279107 10.104419 2.123459 10.188398 11.669895 9.159539 6.938414 7.480626 5.217788 6.539022 2.825408 2.191361 4.259255 1.109171 6.589442 7.534873 2.764224 2.864038 4.084943 4.208228 5.116557 5.150848 2.631786 3.153607 3.092458 2.518966 4.770204 4.460119 1.806268 0.000000 4.435193 4.827759 6.408211 5.245574 6.362411 3.877643 11.853825 12.473735 1.029581 11.530192 2.666479 4.123875 2.100682 5.105991 2.096309 2.670555 7.553456 7.772250 8.763190 9.129125 9.982841 10.132576 2.940183 2.458465 4.364467 4.668821 2.580858 2.981896 5.040950 5.323767 0.000000 3.036715 4.574889 7.517571 4.513644 6.062637 4.657830 13.574919 13.847163 2.101727 13.059769 4.111747 5.138956 2.685529 6.520367 1.106515 2.177839 8.844139 9.402102 9.827453 10.804203 11.172049 11.602220 4.283564 4.643574 5.334822 5.057130 3.052582 2.442015 6.900775 6.694947 2.985374 0.000000 2.972945 3.427030 7.764507 3.169869 5.023792 3.292766 13.765502 14.070434 2.177067 13.269689 4.314522 5.387640 2.912319 6.742955 1.115389 2.174807 9.076531 9.603989 10.075805 11.000779 11.410794 11.818161 4.794094 4.464920 5.307123 5.616787 2.786004 3.258803 6.871136 7.126524 2.541876 1.786024 0.000000 2.435701 2.846972 8.862851 3.959273 4.202226 2.277838 14.268088 14.951760 2.716300 13.989605 5.068301 6.519817 4.157423 7.565061 2.189842 1.109538 10.027172 10.218874 11.230640 11.563246 12.462534 12.601284 5.129051 4.949380 6.737700 6.893237 4.532327 4.655303 7.526762 7.682290 2.500493 3.103548 2.545106 0.000000 2.434309 4.112012 8.728955 5.055744 5.343697 3.995346 14.178933 14.830409 2.728538 13.881986 4.981285 6.393948 4.068222 7.454313 2.207975 1.106059 9.903107 10.121652 11.089868 11.469816 12.328735 12.488976 4.747074 5.199366 6.830277 6.516469 4.754439 4.179913 7.643951 7.374498 3.029088 2.543012 3.114669 1.791259 0.000000 11.300504 11.832082 2.782698 11.957920 13.356662 10.685825 4.827543 5.770127 7.190799 4.649834 4.809240 4.124463 6.320490 2.603487 8.624503 9.493860 2.196626 1.092936 3.464042 2.162539 3.936323 3.421632 4.736173 4.684802 4.635946 4.647545 6.655246 6.703931 2.355612 2.373717 7.051980 8.880180 9.060906 9.449941 9.372173 0.000000 12.510277 13.144468 2.553881 12.660280 14.751990 12.330106 5.786228 4.856523 8.598540 4.670201 6.257981 4.751008 7.215304 4.033193 9.698289 11.010751 2.168590 3.446231 1.093543 3.927452 2.179962 3.432798 6.632373 6.597554 4.638027 4.654771 7.103368 7.205470 4.504842 4.506536 8.827449 9.612561 9.878217 11.255071 11.097987 4.354175 0.000000 13.801376 14.285823 4.663989 14.410131 15.791051 13.082178 2.426705 3.969564 9.699027 2.684493 7.315640 6.520031 8.816546 4.994610 11.135077 11.983743 3.446589 2.185475 3.927127 1.093221 3.447412 2.165881 7.216896 7.160198 6.914383 6.931849 9.100202 9.160658 4.743435 4.761605 9.528761 11.379503 11.556181 11.905727 11.830587 2.510800 5.020421 0.000000 14.831755 15.413064 4.556337 15.024340 17.009779 14.476545 3.978740 2.432495 10.805962 2.693137 8.360681 6.957896 9.503037 5.887338 12.010047 13.239318 3.448216 3.935880 2.182015 3.447515 1.092863 2.172488 8.599376 8.553192 6.943338 6.963989 9.459694 9.560227 6.118011 6.126158 10.927721 11.985682 12.233093 13.403124 13.259531 5.028682 2.543039 4.331722 0.000000 4.156110 2.362296 11.355434 1.003804 2.834381 3.220231 17.207707 17.481695 6.084727 16.717154 8.140986 9.122504 6.857040 10.419087 4.982344 4.927353 12.629555 13.158148 13.548215 14.510555 14.860744 15.297031 8.721473 7.997564 8.767463 9.462613 6.404233 7.262473 10.333809 10.948020 6.018954 5.493810 4.066515 4.760997 5.983618 12.621857 13.285824 15.039394 15.627033 0.000000 0.9210029 0.0360434 0.0358650 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= 238 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 10226 LenP2D= 31157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.64D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 238 238 238 242 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1822.41295820160 -1822.06039523783 0.352562963778 -1822.92621652019 -0.865821282365 -1823.20427437299 -0.278057852796 -1823.21110365074 -0.006829277756 -1823.23796492423 -0.026861273482 -1823.24060602199 -0.002641097762 -1823.24082215247 -0.000216130486 -1823.24099618582 -0.000174033351 -1823.24103601240 -0.000039826576 -1823.24103786426 -0.000001851858 -1823.24098849184 0.000049372417 -1823.24098968575 -0.000001193909 -1823.24098937124 0.000000314512 -1823.24098975293 -0.000000381698 -1823.24098976763 -0.000000014692 -1823.24098976939 -0.000000001764 -1823.24098976958 -0.000000000191 -1823.24098976964 -0.000000000057 -1823.24098976969 -0.000000000055 -1823.24098977 20 1.819083806378e+03 -8.114974523235e+03 2.562004797700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62627276e+00 -4.40895053e-01 -1.69774415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000591178 -0.054006888 0.075348075 0.085925192 -0.080329140 0.009522412 -0.011282978 -0.003230127 -0.001276446 0.052005510 -0.017852860 -0.033235529 -0.204311773 -0.063814726 -0.046924210 0.050890398 0.212354019 0.012821401 0.029715690 0.075594670 0.053430601 0.056065733 -0.061969608 -0.050199599 -0.003183265 -0.016862612 -0.008359983 -0.068361694 -0.010287818 -0.002152145 -0.003081805 -0.004748659 0.001666805 -0.001511523 0.003296278 0.001318953 -0.002236857 0.006060988 0.013195155 -0.000483290 -0.012807375 -0.009210786 0.013345204 0.003062109 -0.000682179 0.017695001 0.010833813 0.005653211 0.007066456 -0.008481108 -0.006961183 -0.005011421 0.000622943 0.000884048 -0.002107203 0.001905559 0.001622804 0.013279721 0.008744455 0.005368582 0.017293017 -0.004515723 -0.004693706 -0.013186039 -0.002480323 -0.000745861 -0.001733246 -0.001837458 -0.001867195 -0.000772657 0.001137955 -0.002323479 0.001438797 0.003158184 0.001836290 0.001008588 0.003169901 0.002211499 -0.000293088 0.000834331 -0.003409087 -0.000173567 0.004039088 -0.000096148 -0.003079731 0.004311383 0.001248319 -0.002844698 0.002265340 0.003816813 0.000512930 0.004888047 -0.000419856 0.000387736 0.005890576 0.001537043 -0.000305190 0.000280513 0.003616854 -0.002838745 -0.003629147 -0.002486974 -0.002896124 -0.001970206 -0.005368819 -0.003218103 0.002774995 0.002269407 -0.001956163 -0.001191205 -0.000732184 0.000245850 -0.002079699 -0.001562423 -0.000671901 0.001937050 0.001470135 -0.010743584 -0.005067515 -0.016130615 0.212354019 0.035314768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1823.36437925256 -1823.36438578138 -0.000006528819 -1823.36438445903 0.000001322346 -1823.36438564256 -0.000001183523 -1823.36438550532 0.000000137242 -1823.36438589793 -0.000000392619 -1823.36438590511 -0.000000007178 -1823.36438590626 -0.000000001148 -1823.36438590631 -0.000000000049 -1823.36438590630 0.000000000011 -1823.36438590633 -0.000000000035 -1823.36438591 11 1.816525271409e+03 -7.968333039232e+03 2.490929144118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.324123 -88.133736 -18.824507 -18.821678 -18.812800 -18.812196 -18.793731 -18.793501 -14.205546 -14.018252 -10.002266 -9.982938 -9.973363 -9.955625 -9.950027 -9.949285 -9.945613 -9.942893 -9.941121 -9.936235 -9.926229 -9.926131 -7.914715 -7.732303 -5.934812 -5.933823 -5.930803 -5.757193 -5.751640 -5.740275 -1.102156 -1.018303 -1.001734 -0.946486 -0.935863 -0.922056 -0.856604 -0.819925 -0.763908 -0.751914 -0.734661 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32412 -88.13374 -18.82451 -18.82168 -18.81280 -18.81220 -18.79373 -18.79350 -14.20555 -14.01825 -10.00227 -9.98294 -9.97336 -9.95563 -9.95003 -9.94929 -9.94561 -9.94289 -9.94112 -9.93624 -9.92623 -9.92613 -7.91471 -7.73230 -5.93481 -5.93382 -5.93080 -5.75719 -5.75164 -5.74027 -1.10216 -1.01830 -1.00173 -0.94649 -0.93586 -0.92206 -0.85660 -0.81993 -0.76391 -0.75191 -0.73466 -0.71612 -0.69153 -0.66148 -0.63788 -0.62053 -0.59857 -0.57911 -0.56710 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74118 1.22713 0.98029 1.00663 1.10622 0.89478 1.79436 1.79901 1.79736 0.21177 0.21204 0.21247 0.64311 0.68668 0.66241 0.48078 0.72588 0.70737 0.74118 1.22717 0.97937 1.00523 1.18725 0.57519 1.79520 1.79565 1.79664 0.20838 0.20993 0.21089 0.68552 0.67099 0.67055 0.24464 0.44137 0.58519 1.13234 0.85933 0.94609 0.90752 0.97403 1.20453 1.25004 0.16694 0.38815 0.41995 1.13269 0.85916 0.96902 0.96256 1.24442 1.10473 0.97741 0.51830 0.48600 0.30363 1.13292 0.85882 0.98911 1.01377 0.86028 1.19684 1.18475 0.29654 0.46883 0.48619 1.13290 0.85887 0.98537 1.01392 1.03835 1.02454 1.18320 0.38939 0.38320 0.48929 1.13276 0.85884 0.99015 0.93038 1.34414 0.92668 1.01626 0.44347 0.24392 0.33267 1.13276 0.85884 0.99036 0.93078 1.14584 1.10592 1.03478 0.33571 0.34075 0.34271 1.15932 0.83106 0.83170 0.74906 0.91281 0.94061 1.19515 0.08937 0.12480 0.44574 1.15966 0.83047 0.89412 0.64625 1.00069 0.95194 0.95648 0.16971 0.13223 0.23697 1.17428 0.81424 0.72262 0.62647 0.85262 0.88973 0.91932 0.06895 0.14226 0.17471 1.17426 0.81420 0.72338 0.62767 0.84770 0.90019 0.92448 0.04739 0.15058 0.18239 1.17434 0.81426 0.73211 0.62440 0.81625 0.89451 0.91571 0.03371 0.15548 0.20029 1.17443 0.81411 0.74610 0.63583 0.78209 0.88285 0.91434 0.05093 0.14128 0.17366 1.17434 0.81427 0.73407 0.59901 0.79393 0.90864 0.92651 0.00001 0.14636 0.17044 1.17435 0.81412 0.71706 0.83092 0.77962 0.92321 0.93717 0.10201 0.22212 0.26618 1.17449 0.81402 0.78255 0.29994 0.78882 0.89559 0.83799 -0.07101 0.00697 0.10625 1.17431 0.81416 0.74684 0.53508 0.93088 0.87566 0.83496 0.05333 0.11793 0.22614 1.17434 0.81411 0.74952 0.56130 0.90673 0.89761 0.82534 0.01674 0.18559 0.21213 1.17439 0.81401 0.75414 0.57727 0.91247 0.89910 0.79824 0.08638 0.16098 0.18346 1.17439 0.81407 0.75718 0.54981 0.94603 0.86931 0.79578 0.12233 0.12027 0.18461 1.17436 0.81404 0.76537 0.35953 0.78475 0.91291 0.88802 -0.07563 -0.09284 0.09311 0.51150 0.26798 0.51253 0.30113 0.51083 0.27109 0.51095 0.26981 0.51147 0.29001 0.51460 0.26497 0.51386 0.27139 0.51379 0.26839 0.50216 0.23114 0.51342 0.26398 0.50871 0.26070 0.49684 0.19686 0.50191 0.19584 0.51511 0.22466 0.50990 0.22642 0.50636 0.20823 0.50645 0.20463 0.47266 0.14555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.110507 0.969650 -0.248920 -0.557931 -0.488043 -0.499016 -0.219271 -0.218426 -0.279625 0.021487 -0.385198 -0.392240 -0.361077 -0.315613 -0.267584 -0.766761 0.364394 -0.309291 -0.343407 -0.360435 -0.333784 0.376401 0.220514 0.186340 0.218082 0.219239 0.198520 0.220436 0.214756 0.217824 0.266702 0.222604 0.230588 0.306298 0.302245 0.260233 0.263688 0.285407 0.288918 0.381787 0.00000 -1.41117512e+00 -7.94676103e-01 4.10521913e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5868 -2.0199 0.1043 4.1178 -269.6356 -149.3314 -138.2776 0.6174 5.9213 0.9005 -83.8874 36.4168 47.4706 0.6174 5.9213 0.9005 104.2655 4.1635 -26.7800 167.3855 -195.0679 -81.7629 71.2178 7.4226 2.8487 8.4641 -47021.7261 -911.0359 -660.5212 15.0654 939.2805 -7.5124 19.7639 335.6131 0.3989 -6261.0356 -5180.7321 -266.2007 -27.1372 -55.8468 -40.6142 0 -1823.3643859 4.374E-9 9.539E-6 -62.3682026,27.0749639,35.2932387,0.4589966,4.4023593,0.6694929 C01 [X(C12H18N2O6S2)] -1.4111751 -0.7946761 0.0410522 @ -0.000001921 0.000007511 -0.000015041 -0.000036813 -0.000023997 0.000032000 0.000010602 0.000006952 0.000009249 -0.000004119 0.000000876 -0.000025668 0.000012050 0.000001963 -0.000002128 0.000027334 0.000030293 0.000015998 0.000000299 -0.000001928 0.000010775 0.000000181 0.000001193 0.000001199 0.000005139 -0.000013251 -0.000017527 0.000008682 0.000003164 -0.000000196 0.000004515 -0.000002741 -0.000000639 -0.000004266 0.000005768 0.000000615 -0.000017634 0.000009615 0.000006789 -0.000001274 -0.000004854 -0.000007707 0.000002444 0.000013297 0.000002443 0.000021856 -0.000010852 -0.000008325 -0.000018155 -0.000006744 -0.000017668 0.000005554 0.000003063 0.000008695 0.000003546 0.000003873 -0.000003099 0.000005258 -0.000004231 0.000003672 0.000000399 0.000006708 0.000000337 -0.000011267 -0.000001208 0.000003263 0.000000382 -0.000007479 0.000000286 -0.000001020 -0.000000201 0.000004608 0.000000849 0.000003876 -0.000004528 -0.000000254 -0.000001722 -0.000008128 0.000001060 0.000003290 -0.000006226 0.000001291 -0.000003720 -0.000008954 -0.000003602 0.000000285 0.000004649 -0.000001093 -0.000006741 0.000000041 -0.000003373 -0.000005098 0.000009287 -0.000002889 -0.000004912 -0.000004202 -0.000001688 0.000002005 -0.000005462 -0.000001283 -0.000004209 0.000005029 -0.000005862 -0.000009681 0.000003490 0.000003943 -0.000005597 0.000007748 0.000000100 0.000006342 -0.000008853 -0.000001132 -0.000004613 0.000009998 -0.000000406 0.000005106 -0.000006347 0.000002567 0.000008600 0.000010528 332.2681999999998 AuxInfo=1/0/N:11,12,20,21,18,19,13,15,14,16,22,17,9,10,7,8,3,1;4,5,6,2/E:(3,4)(5,6)(15,16);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s8;;s11;s9s11;s3s12;s9;s1s15;s3;s17;s17;s18;s19;s10s20s21;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210266 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H18N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2681999999998 0 1 AuxInfo=1/0/N:11,12,20,21,18,19,13,15,14,16,22,17,9,10,7,8,3,1;4,5,6,2/E:(3,4)(5,6)(15,16);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s8;;s11;s9s11;s3s12;s9;s1s15;s3;s17;s17;s18;s19;s10s20s21;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32363.inp" -scrdir="/scratch/" chk=000210266-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 000210266 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 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.086809 0.023709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.645057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.5141823713 272 624 272 92 92 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2681999999998 AuxInfo=1/0/N:11,12,20,21,18,19,13,15,14,16,22,17,9,10,7,8,3,1;4,5,6,2/E:(3,4)(5,6)(15,16);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s8;;s11;s9s11;s3s12;s9;s1s15;s3;s17;s17;s18;s19;s10s20s21;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469020 0.000000 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9.898607 2.493950 7.428828 6.087003 8.644472 4.914455 11.150367 12.330785 2.446035 2.843419 1.400537 2.467902 0.000000 14.276909 14.814888 4.190156 14.676227 16.380583 13.735634 2.376283 2.374701 10.151434 1.473319 7.666527 6.504197 9.024569 5.127570 11.493308 12.553828 2.802126 2.433904 2.428297 1.411649 1.417100 0.000000 6.684996 7.643682 4.151557 7.892521 9.189267 6.810845 9.498980 10.087028 2.715861 9.145728 1.107187 2.195426 2.166820 2.805680 4.097563 4.923559 5.207926 5.404667 6.459140 6.765021 7.630984 7.748678 0.000000 6.795321 7.166431 4.118663 7.303485 8.716274 6.103026 9.440975 10.033010 2.717983 9.090161 1.110826 2.183934 2.175503 2.773490 4.126102 5.037248 5.164185 5.353423 6.417187 6.710383 7.583438 7.695523 1.780902 0.000000 8.038745 8.510376 2.618449 8.109017 10.115949 7.715354 8.837158 8.848554 4.158129 8.162560 2.189315 1.106646 2.794078 2.156639 5.213805 6.552382 3.942958 4.781088 4.809662 6.132054 6.151312 6.700481 3.110398 2.545650 0.000000 7.976367 8.943871 2.628861 8.674279 10.554356 8.309257 8.857961 8.870693 4.178482 8.183896 2.188811 1.106497 2.810345 2.158224 5.220003 6.491507 3.958832 4.796559 4.827870 6.150176 6.171484 6.720768 2.547133 3.103136 1.779271 0.000000 5.588419 6.074643 5.044262 5.666823 7.686694 5.480352 11.191515 11.347324 2.162158 10.605764 2.182326 2.758224 1.118346 4.182907 2.823535 4.262170 6.378604 7.044257 7.314385 8.437187 8.660175 9.144057 3.091160 2.551218 2.529488 3.097664 0.000000 5.399138 6.578674 5.123723 6.380338 8.164359 6.200163 11.266584 11.440020 2.100412 10.689877 2.180339 2.816850 1.107973 4.235198 2.733588 4.059555 6.459014 7.109664 7.408686 8.506659 8.754222 9.227354 2.503604 3.093348 3.159703 2.615599 1.784787 0.000000 9.321469 9.704324 2.123822 9.694043 11.255922 8.602505 6.921786 7.467765 5.189085 6.524386 2.815063 2.189426 4.239305 1.109347 6.573320 7.575162 2.755749 2.848240 4.078813 4.191730 5.107054 5.137056 3.175925 2.583470 2.520841 3.092561 4.409953 4.797642 0.000000 9.279107 10.104419 2.123459 10.188399 11.669895 9.159540 6.938414 7.480626 5.217789 6.539021 2.825408 2.191361 4.259256 1.109171 6.589442 7.534873 2.764223 2.864038 4.084943 4.208228 5.116557 5.150848 2.631787 3.153607 3.092458 2.518966 4.770204 4.460119 1.806268 0.000000 4.435194 4.827760 6.408211 5.245575 6.362411 3.877643 11.853826 12.473735 1.029582 11.530192 2.666479 4.123876 2.100682 5.105991 2.096310 2.670556 7.553456 7.772250 8.763190 9.129125 9.982842 10.132575 2.940183 2.458465 4.364467 4.668821 2.580858 2.981897 5.040950 5.323767 0.000000 3.036715 4.574890 7.517571 4.513644 6.062637 4.657831 13.574919 13.847163 2.101726 13.059768 4.111747 5.138957 2.685529 6.520367 1.106516 2.177839 8.844138 9.402102 9.827453 10.804203 11.172049 11.602220 4.283564 4.643575 5.334822 5.057130 3.052581 2.442015 6.900775 6.694948 2.985374 0.000000 2.972945 3.427031 7.764506 3.169869 5.023792 3.292767 13.765502 14.070434 2.177067 13.269689 4.314522 5.387640 2.912319 6.742955 1.115389 2.174808 9.076530 9.603989 10.075805 11.000778 11.410795 11.818160 4.794094 4.464920 5.307122 5.616786 2.786003 3.258803 6.871136 7.126524 2.541876 1.786024 0.000000 2.435701 2.846972 8.862851 3.959274 4.202226 2.277838 14.268089 14.951761 2.716301 13.989605 5.068302 6.519818 4.157423 7.565062 2.189843 1.109539 10.027172 10.218874 11.230641 11.563246 12.462534 12.601283 5.129052 4.949380 6.737700 6.893237 4.532327 4.655304 7.526762 7.682291 2.500493 3.103548 2.545107 0.000000 2.434309 4.112012 8.728955 5.055745 5.343697 3.995347 14.178933 14.830409 2.728537 13.881985 4.981285 6.393948 4.068222 7.454314 2.207976 1.106059 9.903106 10.121652 11.089868 11.469816 12.328735 12.488976 4.747074 5.199367 6.830277 6.516469 4.754438 4.179913 7.643951 7.374499 3.029088 2.543012 3.114669 1.791259 0.000000 11.300504 11.832082 2.782698 11.957920 13.356662 10.685825 4.827543 5.770127 7.190799 4.649834 4.809240 4.124463 6.320490 2.603487 8.624503 9.493860 2.196626 1.092936 3.464043 2.162539 3.936324 3.421632 4.736173 4.684801 4.635945 4.647545 6.655246 6.703931 2.355612 2.373717 7.051980 8.880180 9.060905 9.449941 9.372173 0.000000 12.510277 13.144469 2.553881 12.660280 14.751990 12.330107 5.786228 4.856523 8.598540 4.670200 6.257981 4.751007 7.215305 4.033192 9.698289 11.010752 2.168590 3.446231 1.093543 3.927452 2.179961 3.432797 6.632372 6.597554 4.638028 4.654771 7.103368 7.205470 4.504842 4.506535 8.827449 9.612561 9.878217 11.255071 11.097987 4.354174 0.000000 13.801375 14.285823 4.663989 14.410131 15.791051 13.082178 2.426705 3.969565 9.699027 2.684492 7.315639 6.520031 8.816546 4.994609 11.135077 11.983743 3.446589 2.185474 3.927127 1.093220 3.447412 2.165881 7.216895 7.160197 6.914383 6.931848 9.100202 9.160658 4.743434 4.761605 9.528761 11.379502 11.556181 11.905727 11.830587 2.510800 5.020420 0.000000 14.831755 15.413065 4.556337 15.024341 17.009779 14.476545 3.978740 2.432494 10.805962 2.693137 8.360681 6.957895 9.503037 5.887338 12.010048 13.239319 3.448217 3.935881 2.182015 3.447516 1.092863 2.172488 8.599376 8.553191 6.943339 6.963989 9.459694 9.560226 6.118012 6.126158 10.927721 11.985682 12.233093 13.403125 13.259532 5.028682 2.543039 4.331722 0.000000 4.156110 2.362297 11.355435 1.003804 2.834381 3.220232 17.207708 17.481696 6.084727 16.717154 8.140987 9.122504 6.857040 10.419087 4.982344 4.927354 12.629555 13.158148 13.548215 14.510555 14.860745 15.297031 8.721474 7.997565 8.767463 9.462614 6.404233 7.262474 10.333809 10.948021 6.018954 5.493810 4.066515 4.760998 5.983619 12.621857 13.285824 15.039394 15.627033 0.000000 C12H18N2O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2681999999998 AuxInfo=1/0/N:11,12,20,21,18,19,13,15,14,16,22,17,9,10,7,8,3,1;4,5,6,2/E:(3,4)(5,6)(15,16);(2,3)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1,18.1;2.1,3.1,4.3/rA:40S1S3OOO1O1O1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s8;;s11;s9s11;s3s12;s9;s1s15;s3;s17;s17;s18;s19;s10s20s21;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9210029 0.0360434 0.0358650 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= 15576 NPrTT= 77542 LenC2= 10226 LenP2D= 31157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.64D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 238 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1822.45906570932 -1821.99414844683 0.464917262497 -1822.64870330971 -0.654554862882 -1819.51033891781 3.138364391903 -1822.99939619532 -3.489057277514 -1823.09197829588 -0.092582100561 -1822.61753827088 0.474440024998 -1823.17154118966 -0.554002918782 -1823.35721549868 -0.185674309021 -1823.35784297943 -0.000627480742 -1823.35912345752 -0.001280478093 -1823.36375746911 -0.004634011592 -1823.36417245200 -0.000414982886 -1823.36423326304 -0.000060811044 -1823.36425522092 -0.000021957883 -1823.36425608941 -0.000000868489 -1823.36440335201 -0.000147262594 -1823.36440376816 -0.000000416149 -1823.36439739264 0.000006375515 -1823.36440088584 -0.000003493204 -1823.36440442962 -0.000003543777 -1823.36440461786 -0.000000188239 -1823.36440461834 -0.000000000481 -1823.36440461871 -0.000000000365 -1823.36440461870 0.000000000003 -1823.36440461876 -0.000000000054 -1823.36440461873 0.000000000032 -1823.36440461874 -0.000000000020 -1823.36440462 28 1.816525213616e+03 -7.968332832265e+03 2.490929031659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 2.75D+04 1.63D+02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 8.12D+03 1.63D+01. 120 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.00D+01 7.01D-01. 120 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.34D-02 2.13D-02. 87 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.06D-06 1.76D-04. 17 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.54D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 4.84D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.99D-13 Solved reduced A of dimension 587 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.528 12.398 184.946 22.960 -10.119 169.071 1788.804 130.189 528.573 173.358 8.613 418.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3330.100S 2017-11-11T06:23:43.000+01:00 -88.32412 -88.13374 -18.82451 -18.82168 -18.81280 -18.81220 -18.79373 -18.79350 -14.20555 -14.01825 -10.00227 -9.98294 -9.97337 -9.95563 -9.95003 -9.94928 -9.94562 -9.94289 -9.94112 -9.93624 -9.92623 -9.92613 -7.91472 -7.73230 -5.93481 -5.93382 -5.93080 -5.75719 -5.75164 -5.74027 -1.10216 -1.01830 -1.00173 -0.94649 -0.93586 -0.92206 -0.85660 -0.81993 -0.76391 -0.75191 -0.73466 -0.71612 -0.69153 -0.66148 -0.63788 -0.62053 -0.59857 -0.57911 -0.56710 -0.55270 -0.54378 -0.51250 -0.49102 -0.48390 -0.47530 -0.46840 -0.46343 -0.46310 -0.45743 -0.44054 -0.43503 -0.42999 -0.42738 -0.42476 -0.42187 -0.41099 -0.39318 -0.38745 -0.38416 -0.37990 -0.36978 -0.35585 -0.35204 -0.34663 -0.34053 -0.33618 -0.32567 -0.31748 -0.30893 -0.30807 -0.30315 -0.29594 -0.28443 -0.27945 -0.26936 -0.26657 -0.25843 -0.25192 -0.23799 -0.23263 -0.22992 -0.20345 -0.19278 -0.13228 -0.11510 -0.07018 -0.05598 -0.04184 -0.02970 0.01002 0.02161 0.03460 0.04590 0.05048 0.05734 0.07093 0.07727 0.07938 0.09270 0.09822 0.10716 0.11600 0.11902 0.12316 0.12876 0.13358 0.13895 0.14169 0.14682 0.15275 0.15683 0.15986 0.16705 0.17770 0.17901 0.18581 0.19496 0.19765 0.20672 0.20779 0.21776 0.23192 0.23655 0.23710 0.25570 0.26472 0.26569 0.27191 0.28204 0.28613 0.29174 0.29709 0.30824 0.31304 0.31973 0.32049 0.32556 0.33230 0.34460 0.34895 0.35736 0.36588 0.37102 0.37680 0.37858 0.38625 0.39596 0.40171 0.40628 0.41239 0.41807 0.43392 0.44466 0.44759 0.45489 0.46253 0.46892 0.47391 0.48625 0.48721 0.51226 0.52504 0.53273 0.53625 0.53960 0.54393 0.57574 0.58318 0.58637 0.59441 0.60490 0.60672 0.62425 0.62638 0.63818 0.65971 0.67716 0.68019 0.68874 0.69518 0.70518 0.73308 0.73549 0.73761 0.74406 0.76846 0.77777 0.80132 0.80512 0.80979 0.82305 0.83319 0.85417 0.86630 0.88369 0.88802 0.89256 0.89852 0.91732 0.93360 0.93679 0.96424 0.96651 0.97154 1.00633 1.01799 1.02246 1.02538 1.05792 1.08259 1.08514 1.10608 1.10779 1.12385 1.13651 1.14209 1.15272 1.18032 1.18245 1.23254 1.26046 1.28887 1.30904 1.33398 1.36860 1.40375 1.44787 1.50462 1.53405 1.54615 1.74556 1.78242 4.96626 5.00936 5.01899 5.09246 5.11615 5.15549 7.08645 7.32502 22.23670 22.45627 22.50120 22.50298 22.54003 22.54259 22.58967 22.59014 22.61516 22.64476 22.67821 22.73977 31.34970 31.47415 41.32309 41.35381 41.41192 41.45254 41.53548 41.55964 191.27753 191.55235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.110527 0.969609 -0.248919 -0.557916 -0.488037 -0.498995 -0.219268 -0.218425 -0.279641 0.021491 -0.385211 -0.392226 -0.361049 -0.315595 -0.267562 -0.766785 0.364384 -0.309279 -0.343439 -0.360474 -0.333748 0.376387 0.220514 0.186343 0.218078 0.219233 0.198513 0.220427 0.214753 0.217815 0.266702 0.222597 0.230581 0.306304 0.302247 0.260227 0.263710 0.285433 0.288909 0.381785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O O N N C C C C C C C C C C C C 0.110527 0.969609 -0.248919 -0.176131 -0.488037 -0.498995 -0.219268 -0.218425 -0.012939 0.021491 0.021647 0.045085 0.057891 0.116973 0.185617 -0.158234 0.364384 -0.049052 -0.079729 -0.075041 -0.044839 0.376387 0.00000 1.41100025e+00 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