Gaussian 09 GINC-KIMIK2069 CBGUSER 000231312 EM64L-G09RevD.01 3-Jan-2018 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 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,10,12,7,6,8,9,5,11,13,14,4,1,3,2/CRV:11.3,12.3,14.1,15.1/rA:35O1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8;s9s10;s1s4s11;s2s3s11;s2;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14443.inp" -scrdir="/scratch/" chk=000231312.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 000231312 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 13 14 15 14 5 9 13 6 7 17 8 18 19 10 20 21 11 22 23 12 24 25 12 26 27 13 14 28 29 30 16 31 32 33 34 35 1.2212 1.3709 1.4653 1.2089 1.4968 1.4943 1.3941 1.5452 1.5462 1.1239 1.5282 1.1063 1.1131 1.5329 1.1137 1.1044 1.5338 1.1075 1.11 1.5362 1.1113 1.1165 1.5339 1.1069 1.1068 1.5337 1.5154 1.1274 1.1054 1.1092 1.5134 1.1039 1.1054 1.0959 1.099 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 9 4 4 4 6 6 7 5 5 5 8 8 18 5 5 5 10 10 20 6 6 6 11 11 22 4 4 4 12 12 24 7 7 7 12 12 26 8 8 8 13 13 14 9 9 9 10 10 29 1 1 4 2 2 3 2 2 2 16 16 31 15 15 15 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 9 13 13 6 7 17 7 17 17 8 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 13 14 28 14 28 28 10 29 30 29 30 30 4 11 11 3 11 11 16 31 32 31 32 32 33 34 35 34 35 35 118.3014 113.5969 123.7151 117.6937 113.6387 109.5013 105.3611 110.2632 108.5779 109.322 113.5436 109.1007 109.6686 109.9457 108.7665 105.5047 111.2154 109.1903 110.0417 110.0212 110.2487 105.9851 110.5107 110.47 110.4257 110.3361 108.9584 106.0375 111.3184 107.7737 108.9402 110.9567 110.4428 107.2751 111.0334 109.6855 110.1417 109.8172 110.0408 105.9984 110.8477 110.8875 109.6504 109.7443 106.9335 108.6721 111.1626 109.7386 109.539 110.4922 109.7871 105.9869 121.7744 120.7335 117.1538 122.581 107.9385 129.4579 109.6163 108.5329 100.6731 112.8417 113.3461 111.0525 111.6459 111.4607 111.3243 107.7942 107.59 106.7906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 14 14 14 9 9 9 13 13 13 5 5 5 13 13 13 5 5 9 9 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 14 14 28 28 8 8 13 13 28 28 2 2 2 31 31 31 32 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 11 16 31 32 6 7 17 6 7 17 12 24 25 12 24 25 1 11 1 11 8 18 19 8 18 19 8 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 26 27 12 26 27 12 26 27 13 14 28 13 14 28 13 14 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 1 4 1 4 1 4 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 -4.3271 177.2519 -76.7691 46.8813 163.5429 179.4044 -56.8112 60.6601 -26.2807 97.5037 -145.025 56.0612 -65.8279 178.0875 -99.9116 138.1993 22.1147 -165.9125 20.7225 -12.5645 174.0706 -11.9065 -134.9088 109.9914 -135.2758 101.722 -13.3779 104.9767 -18.0256 -133.1254 55.9301 -65.669 178.3959 -178.3252 60.0757 -55.8593 -59.0288 179.3721 63.4371 52.4713 174.863 -68.1566 175.0081 -62.6003 54.3802 -69.9269 52.4647 169.4452 -55.4243 -176.9808 66.7235 65.6891 -55.8674 -172.1631 -177.7705 60.673 -55.6227 -57.8404 64.3167 -175.6749 179.6896 -58.1533 61.8551 63.6594 -174.1835 -54.1752 -53.2836 -175.8133 68.2214 66.74 -55.7896 -171.7549 -174.4354 63.0349 -52.9304 53.654 175.7472 -67.706 175.1334 -62.7734 53.7733 -68.5525 53.5408 170.0875 -151.1738 22.2642 86.0045 -100.5575 -31.6957 141.7423 108.581 -69.6958 -128.6208 53.1024 -12.0091 169.7142 -169.8468 -49.2304 69.8916 69.0708 -170.3128 -51.1908 -58.2557 62.3608 -178.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8418 LenP2D= 27961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.78D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00431 0.00485 0.00551 0.00563 0.00613 0.00733 0.00803 0.01119 0.02075 0.02109 0.02351 0.02554 0.03191 0.03641 0.03933 0.04014 0.04302 0.04311 0.04601 0.04717 0.04825 0.04899 0.05032 0.05098 0.05191 0.05526 0.05592 0.05672 0.05798 0.05837 0.06030 0.06221 0.06671 0.06917 0.07604 0.07884 0.07901 0.07956 0.08187 0.08257 0.08496 0.09226 0.10831 0.11204 0.11737 0.12005 0.13760 0.14407 0.15310 0.15918 0.16020 0.16052 0.16386 0.17532 0.19243 0.20535 0.21056 0.22387 0.23615 0.24981 0.25476 0.26572 0.26860 0.27507 0.27891 0.28082 0.28350 0.28550 0.28956 0.29937 0.30720 0.30976 0.31011 0.31270 0.31901 0.32174 0.32278 0.32455 0.32558 0.32628 0.32689 0.32857 0.32934 0.32963 0.33072 0.33079 0.33096 0.33205 0.33218 0.33548 0.33687 0.33803 0.34175 0.37020 0.45465 0.49607 0.81239 0.98715 RFO step: Lambda=-1.39874541D-07. 1 2 3 0.00188005 0.00000158 0.00000000 0.00000354 0.00000338 0.00000338 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.40594 2.63480 2.83229 2.37115 2.82328 2.80591 2.61673 2.91780 2.93235 2.10705 2.90535 2.08915 2.08820 2.91890 2.09313 2.09310 2.93495 2.08926 2.09252 2.91464 2.10051 2.08192 2.92075 2.09028 2.09811 2.91437 2.88862 2.08263 2.09149 2.09166 2.89276 2.08696 2.08195 2.08991 2.08495 2.08379 2.03398 1.99727 2.21630 2.06853 1.97730 1.91320 1.85122 1.93385 1.90007 1.88417 1.95502 1.88733 1.90594 1.93070 1.90941 1.87345 1.95907 1.88279 1.89332 1.91578 1.93355 1.87678 1.91655 1.93682 1.92780 1.92404 1.88761 1.86994 1.94393 1.89223 1.86912 1.91098 1.95287 1.89285 1.92097 1.92386 1.91328 1.93098 1.90875 1.86515 1.95708 1.93768 1.92622 1.91906 1.85102 1.86885 1.92949 1.90231 1.90354 1.93367 1.91755 1.87625 2.14159 2.08576 2.05557 2.15369 1.92474 2.20429 1.92624 1.89438 1.80664 1.94486 1.95961 1.92646 1.91483 1.93527 1.93336 1.89142 1.88962 1.89824 -0.04229 3.13013 -1.49708 0.63893 2.68583 -3.12956 -0.95966 1.07035 0.06299 2.23290 -2.02028 0.98676 -1.11692 3.12713 -2.20116 1.97834 -0.06079 -3.13831 0.02774 0.05609 -3.06105 -0.59877 -2.73073 1.51915 -2.75741 1.39381 -0.63949 1.45625 -0.67571 -2.70901 0.94081 -1.17197 3.08314 3.13580 1.02302 -1.00505 -1.06826 3.10215 1.07408 1.03838 -3.11321 -1.04197 -3.13781 -1.00621 1.06503 -1.07755 1.05405 3.12529 -0.95840 -3.09308 1.14171 1.13529 -0.99938 -3.04777 -3.07786 1.07065 -0.97774 -0.93620 1.21811 -2.99566 -3.07539 -0.92107 1.14834 1.16863 -2.96024 -0.89083 -0.96170 -3.09106 1.14844 1.13092 -0.99845 -3.04213 -3.05317 1.10065 -0.94303 0.95229 3.06311 -1.14949 3.08276 -1.08961 0.98097 -1.15056 0.96026 3.03084 -2.70232 0.41562 1.41613 -1.74911 -0.59870 2.51924 1.78306 -1.32660 -2.32416 0.84936 -0.32065 2.85287 -3.06558 -0.97694 1.13240 1.11154 -3.08301 -0.97366 -1.05977 1.02887 3.13821 0.00010 0.00011 -0.00002 -0.00004 0.00001 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00022 -0.00003 0.00002 0.00008 0.00007 0.00005 0.00018 0.00008 0.00000 0.00001 -0.00004 -0.00001 0.00008 -0.00004 0.00001 -0.00012 0.00001 -0.00002 0.00006 -0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00011 -0.00011 0.00005 -0.00002 -0.00001 0.00005 -0.00001 0.00003 -0.00001 -0.00003 -0.00007 0.00001 -0.00006 -0.00004 0.00007 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00018 0.00006 -0.00010 -0.00022 -0.00008 0.00017 -0.00005 0.00003 0.00003 0.00009 -0.00013 0.00004 0.00008 -0.00003 -0.00003 -0.00009 0.00001 0.00006 -0.00011 -0.00007 0.00012 0.00001 -0.00003 0.00008 0.00012 0.00002 -0.00016 -0.00006 0.00000 0.00008 -0.00002 -0.00014 -0.00001 0.00008 0.00009 0.00002 -0.00002 0.00011 -0.00006 -0.00006 -0.00001 0.00004 0.00006 -0.00008 0.00003 -0.00005 -0.00003 0.00007 0.00024 -0.00004 -0.00012 -0.00001 -0.00005 -0.00003 -0.00019 -0.00004 0.00002 -0.00004 0.00012 0.00014 -0.00003 0.00030 0.00099 0.00110 0.00099 -0.00027 -0.00025 -0.00028 -0.00083 -0.00081 -0.00084 0.00030 0.00040 0.00028 0.00081 0.00091 0.00079 0.00082 0.00022 0.00023 -0.00037 0.00090 0.00103 0.00085 0.00090 0.00102 0.00085 0.00088 0.00100 0.00083 -0.00006 -0.00016 -0.00024 -0.00007 -0.00016 -0.00025 -0.00002 -0.00012 -0.00020 -0.00046 -0.00054 -0.00051 -0.00042 -0.00050 -0.00047 -0.00040 -0.00047 -0.00045 0.00018 0.00016 0.00015 0.00025 0.00023 0.00022 0.00027 0.00026 0.00025 -0.00013 -0.00014 -0.00022 -0.00008 -0.00010 -0.00017 -0.00011 -0.00012 -0.00020 -0.00012 -0.00011 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0.00018 -0.00004 0.00008 -0.00011 -0.00005 0.00005 0.00007 -0.00006 0.00016 -0.00010 -0.00015 0.00002 0.00013 0.00032 0.00006 -0.00003 -0.00013 -0.00019 -0.00002 -0.00015 -0.00015 0.00014 -0.00009 0.00015 0.00011 -0.00063 -0.00078 0.00094 0.00103 0.00102 -0.00019 -0.00043 -0.00043 -0.00032 -0.00055 -0.00056 0.00029 0.00025 0.00009 0.00041 0.00037 0.00021 -0.00025 -0.00005 -0.00037 -0.00018 0.00033 0.00033 0.00030 0.00048 0.00048 0.00046 0.00042 0.00042 0.00039 0.00024 0.00031 0.00020 0.00020 0.00027 0.00016 0.00034 0.00041 0.00030 -0.00010 -0.00011 -0.00028 -0.00016 -0.00017 -0.00035 -0.00004 -0.00005 -0.00022 -0.00006 -0.00006 -0.00006 -0.00027 -0.00026 -0.00027 -0.00005 -0.00004 -0.00005 -0.00037 -0.00041 -0.00027 -0.00008 -0.00012 0.00002 -0.00020 -0.00024 -0.00010 -0.00006 -0.00002 -0.00009 -0.00009 -0.00005 -0.00012 0.00034 0.00037 0.00030 -0.00002 0.00003 0.00011 -0.00008 -0.00004 0.00004 -0.00005 -0.00001 0.00008 0.00059 0.00041 0.00074 0.00056 0.00054 0.00035 -0.00013 -0.00028 -0.00022 -0.00036 -0.00017 -0.00032 0.00135 0.00105 0.00117 0.00114 0.00083 0.00096 0.00140 0.00110 0.00122 0.00016 0.00043 -0.00007 0.00000 0.00007 -0.00005 -0.00019 0.00010 0.00003 -0.00006 0.00008 -0.00005 -0.00002 0.00010 -0.00003 -0.00001 0.00010 0.00000 0.00001 0.00016 -0.00007 -0.00005 0.00003 0.00000 -0.00002 -0.00022 -0.00021 -0.00009 -0.00004 -0.00001 0.00008 0.00004 0.00002 0.00003 -0.00002 -0.00010 -0.00014 -0.00013 0.00006 0.00010 0.00012 -0.00008 -0.00011 -0.00018 0.00021 0.00005 0.00011 0.00001 -0.00013 -0.00016 -0.00005 0.00022 -0.00017 -0.00011 0.00008 0.00017 -0.00014 0.00018 -0.00003 -0.00031 0.00009 0.00011 0.00016 -0.00001 -0.00021 -0.00009 -0.00015 0.00011 0.00001 0.00035 0.00015 -0.00006 -0.00013 -0.00004 -0.00003 0.00011 -0.00004 -0.00028 -0.00001 0.00014 0.00002 0.00020 -0.00006 0.00020 -0.00017 -0.00011 0.00003 0.00011 0.00000 0.00007 -0.00006 -0.00020 -0.00001 0.00020 0.00056 0.00002 -0.00015 -0.00013 -0.00024 -0.00004 -0.00034 -0.00019 0.00016 -0.00013 0.00027 0.00025 -0.00066 -0.00047 0.00193 0.00213 0.00202 -0.00046 -0.00067 -0.00071 -0.00115 -0.00136 -0.00140 0.00059 0.00065 0.00037 0.00122 0.00128 0.00100 0.00057 0.00017 -0.00014 -0.00054 0.00123 0.00135 0.00115 0.00139 0.00151 0.00131 0.00131 0.00143 0.00123 0.00017 0.00014 -0.00005 0.00014 0.00011 -0.00008 0.00032 0.00029 0.00010 -0.00056 -0.00065 -0.00079 -0.00058 -0.00067 -0.00082 -0.00043 -0.00052 -0.00067 0.00012 0.00010 0.00009 -0.00002 -0.00003 -0.00005 0.00023 0.00021 0.00020 -0.00050 -0.00056 -0.00049 -0.00016 -0.00022 -0.00015 -0.00031 -0.00037 -0.00030 -0.00017 -0.00013 -0.00028 -0.00035 -0.00030 -0.00045 0.00016 0.00021 0.00006 -0.00007 0.00006 0.00015 -0.00007 0.00006 0.00015 0.00002 0.00015 0.00024 0.00029 0.00067 0.00058 0.00096 0.00026 0.00065 0.00004 0.00024 -0.00011 0.00009 0.00008 0.00028 0.00217 0.00167 0.00195 0.00185 0.00135 0.00163 0.00219 0.00169 0.00197 2.40610 2.63523 2.83222 2.37116 2.82334 2.80586 2.61653 2.91791 2.93238 2.10700 2.90542 2.08909 2.08818 2.91900 2.09310 2.09309 2.93505 2.08926 2.09254 2.91480 2.10045 2.08187 2.92078 2.09029 2.09809 2.91416 2.88841 2.08254 2.09145 2.09166 2.89284 2.08699 2.08197 2.08994 2.08493 2.08369 2.03384 1.99714 2.21637 2.06863 1.97742 1.91312 1.85111 1.93366 1.90028 1.88423 1.95513 1.88734 1.90581 1.93054 1.90936 1.87367 1.95890 1.88268 1.89341 1.91595 1.93341 1.87696 1.91652 1.93651 1.92789 1.92415 1.88778 1.86994 1.94372 1.89214 1.86897 1.91109 1.95287 1.89319 1.92112 1.92380 1.91314 1.93094 1.90872 1.86526 1.95704 1.93740 1.92621 1.91919 1.85104 1.86905 1.92943 1.90251 1.90337 1.93356 1.91758 1.87636 2.14159 2.08584 2.05551 2.15349 1.92473 2.20449 1.92681 1.89440 1.80649 1.94472 1.95937 1.92642 1.91449 1.93508 1.93351 1.89129 1.88989 1.89848 -0.04294 3.12965 -1.49515 0.64106 2.68785 -3.13002 -0.96033 1.06963 0.06184 2.23153 -2.02169 0.98735 -1.11627 3.12750 -2.19994 1.97962 -0.05980 -3.13774 0.02791 0.05595 -3.06159 -0.59754 -2.72938 1.52030 -2.75602 1.39532 -0.63818 1.45756 -0.67428 -2.70778 0.94098 -1.17183 3.08309 3.13595 1.02313 -1.00513 -1.06794 3.10244 1.07417 1.03782 -3.11386 -1.04276 -3.13839 -1.00688 1.06422 -1.07798 1.05353 3.12462 -0.95829 -3.09298 1.14181 1.13527 -0.99942 -3.04782 -3.07763 1.07086 -0.97754 -0.93670 1.21756 -2.99615 -3.07555 -0.92129 1.14819 1.16832 -2.96061 -0.89113 -0.96187 -3.09119 1.14816 1.13057 -0.99875 -3.04258 -3.05301 1.10086 -0.94298 0.95222 3.06318 -1.14934 3.08268 -1.08955 0.98112 -1.15054 0.96042 3.03108 -2.70204 0.41630 1.41670 -1.74815 -0.59844 2.51990 1.78310 -1.32636 -2.32427 0.84945 -0.32056 2.85316 -3.06341 -0.97527 1.13436 1.11339 -3.08166 -0.97203 -1.05758 1.03055 3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.008798 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.005507e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 13 14 15 14 5 9 13 6 7 17 8 18 19 10 20 21 11 22 23 12 24 25 12 26 27 13 14 28 29 30 16 31 32 33 34 35 1.2732 1.3943 1.4988 1.2548 1.494 1.4848 1.3847 1.544 1.5517 1.115 1.5374 1.1055 1.105 1.5446 1.1076 1.1076 1.5531 1.1056 1.1073 1.5424 1.1115 1.1017 1.5456 1.1061 1.1103 1.5422 1.5286 1.1021 1.1068 1.1069 1.5308 1.1044 1.1017 1.1059 1.1033 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 14 5 5 9 4 4 4 6 6 7 5 5 5 8 8 18 5 5 5 10 10 20 6 6 6 11 11 22 4 4 4 12 12 24 7 7 7 12 12 26 8 8 8 13 13 14 9 9 9 10 10 29 1 1 4 2 2 3 2 2 2 16 16 31 15 15 15 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 9 13 13 6 7 17 7 17 17 8 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 13 14 28 14 28 28 10 29 30 29 30 30 4 11 11 3 11 11 16 31 32 31 32 32 33 34 35 34 35 35 116.5385 114.4353 126.9848 118.5183 113.2908 109.6185 106.0672 110.8013 108.8661 107.9552 112.0144 108.136 109.2024 110.6208 109.4014 107.3408 112.2465 107.876 108.4795 109.766 110.784 107.5313 109.8102 110.9716 110.4549 110.2397 108.1524 107.1398 111.3792 108.4166 107.0927 109.4914 111.8909 108.4522 110.0632 110.2293 109.6226 110.637 109.3631 106.8654 112.1322 111.0206 110.3643 109.9539 106.0556 107.0774 110.5514 108.9944 109.0646 110.7914 109.8674 107.5013 122.7042 119.5054 117.7758 123.3975 110.2796 126.2965 110.3656 108.5397 103.5128 111.4322 112.2773 110.378 109.7118 110.883 110.7732 108.3702 108.2672 108.761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 14 14 14 9 9 9 13 13 13 5 5 5 13 13 13 5 5 9 9 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 14 14 28 28 8 8 13 13 28 28 2 2 2 31 31 31 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 14 14 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 11 16 31 32 6 7 17 6 7 17 12 24 25 12 24 25 1 11 1 11 8 18 19 8 18 19 8 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 26 27 12 26 27 12 26 27 13 14 28 13 14 28 13 14 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 1 4 1 4 1 4 2 3 2 3 2 3 33 34 35 33 34 35 33 34 -2.4228 179.3431 -85.7762 36.6078 153.8867 -179.3108 -54.9844 61.3263 3.6092 127.9356 -115.7537 56.537 -63.9949 179.1712 -126.1174 113.3507 -3.4831 -179.812 1.5893 3.2136 -175.3851 -34.3072 -156.4594 87.0409 -157.9881 79.8596 -36.6401 83.4371 -38.7151 -155.2148 53.9044 -67.1491 176.6511 179.6683 58.6148 -57.585 -61.2066 177.74 61.5402 59.4946 -178.3738 -59.7005 -179.783 -57.6514 61.0219 -61.7388 60.3928 179.0661 -54.9125 -177.2205 65.4154 65.0475 -57.2604 -174.6246 -176.3483 61.3437 -56.0204 -53.6405 69.7927 -171.6386 -176.2067 -52.7734 65.7952 66.9574 -169.6093 -51.0407 -55.1012 -177.1048 65.8007 64.7968 -57.2068 -174.3012 -174.9338 63.0627 -54.0318 54.5623 175.5035 -65.8611 176.6289 -62.4299 56.2055 -65.9222 55.0191 173.6545 -154.8317 23.8135 81.1381 -100.2167 -34.3032 144.342 102.1621 -76.0086 -133.1645 48.6648 -18.3716 163.4577 -175.6446 -55.9746 64.882 63.6865 -176.6435 -55.7869 -60.7203 58.9498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,15,10,12,7,6,8,9,5,11,13,14,4,1,3,2/CRV:11.3,12.3,14.1,15.1/rA:35O1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8;s9s10;s1s4s11;s2s3s11;s2;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.870933 0.000000 3.757440 2.263925 0.000000 2.286413 4.588871 3.554618 0.000000 3.655177 4.880823 3.454584 1.496781 0.000000 4.180422 4.168811 3.079854 2.546133 1.545214 0.000000 4.362338 5.305724 3.341558 2.485180 1.546166 2.536376 0.000000 3.619757 3.334393 3.163573 2.770933 2.570922 1.528212 3.767833 0.000000 2.758369 5.805030 4.628003 1.494291 2.502778 3.888975 2.938057 4.258914 0.000000 4.661631 6.425029 4.489665 2.921744 2.540809 3.902963 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4.611435 5.432335 3.324678 2.769056 2.165620 2.750220 1.107637 4.014647 3.344794 2.183999 4.098368 2.813733 3.661349 4.065890 6.079263 6.581829 3.077042 3.330585 2.369278 0.000000 5.680207 6.527259 4.698107 3.437589 2.173537 2.751260 1.107621 4.249952 3.935117 2.197004 4.894341 3.503023 4.582541 5.205567 7.320854 8.047821 2.492707 2.718593 2.795033 1.786841 0.000000 4.578007 3.166210 3.482054 3.909062 3.518357 2.191523 4.706737 1.105587 5.371684 6.033961 2.196022 6.231572 3.522429 2.736944 4.354178 5.591123 3.943028 2.527291 2.525841 4.727800 4.914497 0.000000 3.875023 4.169072 4.249800 3.020635 2.809420 2.186270 4.308491 1.107316 4.294456 5.332149 2.170223 5.411037 2.849080 3.475834 5.570960 6.538747 2.839753 2.541719 3.094529 4.672686 4.646151 1.780461 0.000000 3.489222 6.678966 5.582810 2.117324 2.779676 4.202840 3.344938 4.573946 1.111545 2.816380 4.431114 2.181395 3.137716 5.477905 7.883331 8.167667 2.530501 4.761357 4.859271 4.028485 4.161251 5.675935 4.331436 0.000000 2.256899 5.907102 4.884899 2.092858 3.422290 4.630193 3.922666 4.751306 1.101704 3.509325 4.014437 2.204476 2.476121 4.799021 6.987018 6.976169 3.703269 5.488733 5.018289 4.146583 4.969071 5.817595 4.755409 1.795685 0.000000 5.855203 7.741837 5.682052 3.937390 3.527157 4.732236 2.188815 6.000136 3.503855 1.106131 6.095326 2.194878 5.179439 6.350422 8.450197 8.756249 3.818913 5.054563 4.711695 2.508238 2.549847 6.872840 6.331175 3.834082 4.364849 0.000000 5.465924 7.728581 6.018377 3.352822 2.860315 4.270393 2.184116 5.390142 2.824241 1.110271 5.689766 2.181622 4.732262 6.360010 8.703569 9.143017 2.638918 4.460278 4.666608 3.099088 2.508769 6.349307 5.418940 2.647843 3.848096 1.780121 0.000000 2.555705 2.379005 3.302905 3.308007 3.959630 3.486696 5.258234 2.194993 4.526421 6.157704 1.102081 5.700417 2.129125 2.130870 3.867193 4.513413 4.474511 4.346392 3.809747 5.184164 5.939015 2.577380 2.452184 4.985689 4.470578 7.088988 6.572223 0.000000 4.638636 7.692751 6.025183 3.445222 3.973817 5.453512 3.501654 6.212611 2.171407 2.197320 5.858865 1.106768 4.478032 6.388950 8.574865 8.592320 4.139655 6.066155 5.683418 3.838335 4.359847 7.266148 6.319366 2.484751 2.553918 2.563535 2.499072 6.598537 0.000000 3.856571 6.304584 4.448449 2.792703 3.391545 4.598739 2.822047 5.362637 2.172388 2.185586 4.822555 1.106861 3.600141 5.000157 7.015498 6.996995 4.025818 5.392335 4.536844 2.651547 3.842786 6.319659 5.759342 3.090084 2.498173 2.509977 3.097059 5.665193 1.785184 0.000000 5.523920 2.125695 2.443011 5.826759 5.961438 5.023215 6.360509 4.682464 7.064555 7.564559 4.050528 7.411117 5.054215 2.582753 1.104369 2.190521 6.953171 5.766092 4.256091 5.579163 6.804048 4.356584 5.707647 7.928347 7.145544 8.006035 8.406422 4.385624 8.440702 6.812089 0.000000 5.915705 2.057137 3.755738 6.662548 6.944859 5.924502 7.647617 5.128016 7.938665 8.842315 4.428243 8.563399 5.627942 3.280787 1.101720 2.199034 7.813800 6.633284 5.406970 7.009364 8.123563 4.624247 5.967665 8.713021 7.885388 9.422701 9.589083 4.311575 9.568716 8.052678 1.811287 0.000000 6.183781 3.443560 4.156612 7.240963 7.792781 7.151915 8.171527 6.646967 8.216858 9.099878 5.562711 8.574101 6.233431 4.200319 2.169887 1.105934 8.803844 8.041613 6.472694 7.323141 8.816774 6.475960 7.547635 9.181689 7.970895 9.500816 10.019636 5.589537 9.455669 7.800154 2.552582 2.544450 0.000000 4.994658 2.719782 4.036727 6.466451 7.245405 6.716439 7.899187 5.928860 7.403339 8.738981 4.645845 8.038245 5.257547 3.623033 2.182810 1.103308 8.150559 7.674973 6.287506 7.221278 8.656164 5.871398 6.652192 8.287189 7.017587 9.311563 9.555126 4.395384 8.874987 7.391904 3.106914 2.549806 1.791501 0.000000 4.579126 2.788897 2.890804 5.647569 6.345644 5.962652 6.697371 5.572366 6.508523 7.486413 4.322080 6.848164 4.686334 3.038068 2.180961 1.102695 7.365430 6.960059 5.353151 5.879137 7.462173 5.677212 6.445926 7.506643 6.230452 7.916270 8.409707 4.499983 7.697619 6.069123 2.517028 3.110935 1.789841 1.793266 0.000000 0.9631401 0.3079309 0.2934588 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= 194 194 194 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8330 LenP2D= 27496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.74D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.769958582098 -747.704717800719 0.065240781379 -748.015575537818 -0.310857737099 -748.046629574197 -0.031054036379 -748.151000742579 -0.104371168381 -748.156081849775 -0.005081107197 -748.156519873562 -0.000438023787 -748.156706148491 -0.000186274929 -748.156715918395 -0.000009769904 -748.156942307013 -0.000226388618 -748.156942717965 -0.000000410952 -748.156942664027 0.000000053938 -748.156942751004 -0.000000086977 -748.156942759700 -0.000000008695 -748.156942760118 -0.000000000418 -748.156942760188 -0.000000000070 -748.156942760168 0.000000000020 -748.156942760 17 7.450857278722e+02 -4.169289204303e+03 1.464648371629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98824175e-01 1.18509939e+00 -6.94320388e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 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 1 0.019867092 -0.068292797 -0.005734832 0.009222998 -0.005810387 0.017216396 -0.029122391 0.022252815 -0.059863284 0.000199463 0.002915413 -0.010420657 -0.004627671 0.001565196 0.004035217 0.001784584 0.012047469 -0.002594550 0.000904790 0.000680088 -0.005241694 -0.000522111 0.006294183 0.011306919 0.001571291 -0.008562667 0.010306593 -0.004306126 0.002196532 -0.008562346 0.001698873 -0.006165961 0.011249211 0.000830701 -0.004184485 -0.004283228 -0.021398986 0.051450521 0.010656088 0.020989498 -0.020190502 0.053783873 0.008455835 0.005758122 0.004340677 -0.002367485 -0.007422020 -0.008364463 0.005209288 -0.001745871 -0.005537396 -0.000301670 -0.000932202 0.000676785 -0.003273189 -0.003950768 0.002743000 -0.002699575 -0.000328181 0.004982852 -0.001512417 0.002596874 0.002203151 -0.000309823 0.000149666 -0.000804565 0.000773360 -0.001299697 -0.002361790 0.000474356 0.001523657 -0.002056983 0.000229007 0.009879562 -0.000030948 -0.000347958 -0.000078529 -0.000430207 -0.001546613 -0.000024306 0.002315028 -0.008700328 0.005550212 -0.012776017 -0.001586595 -0.000907952 0.001240505 0.000458608 0.000947371 0.002017896 0.002283433 0.000375169 -0.002410657 0.001868525 0.001523307 -0.007147818 0.005176072 0.001957443 -0.003266344 0.002214816 -0.001575996 0.003725736 -0.001589651 0.001808717 -0.000912147 0.068292797 0.013564400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.171761762405 -748.171780241665 -0.000018479260 -748.171780182547 0.000000059119 -748.171780320265 -0.000000137718 -748.171780335692 -0.000000015427 -748.171780342795 -0.000000007103 -748.171780343237 -0.000000000442 -748.171780343274 -0.000000000037 -748.171780343272 0.000000000002 -748.171780343 9 7.445179202592e+02 -4.116319422709e+03 1.438512773377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 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 -18.804762 -18.760138 -18.718552 -14.025390 -10.028733 -9.990235 -9.955131 -9.945230 -9.923852 -9.921673 -9.912803 -9.901832 -9.896499 -9.896297 -9.894375 -9.890466 -1.005742 -0.934637 -0.928020 -0.852337 -0.751513 -0.727396 -0.707391 -0.687837 -0.654468 -0.611352 -0.579621 -0.575147 -0.553291 -0.520580 -0.503103 -0.479321 -0.451215 -0.442865 -0.429748 -0.416864 -0.415037 -0.401268 -0.396908 -0.389338 -0.377876 -0.375943 -0.370908 -0.364395 -0.349874 -0.338694 -0.335884 -0.331151 -0.325538 -0.315300 -0.310536 -0.303074 -0.298258 -0.291934 -0.286377 -0.279659 -0.276646 -0.255212 -0.226310 -0.195156 -0.190405 -0.049267 -0.013793 0.054299 0.076098 0.087812 0.091749 0.094344 0.101693 0.105721 0.111141 0.115922 0.124929 0.124947 0.128317 0.140764 0.151741 0.154464 0.159129 0.163066 0.165179 0.167591 0.172015 0.181415 0.184582 0.188820 0.190978 0.196791 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-0.01924 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13251 0.85919 0.97076 0.86153 1.26731 1.04221 1.06909 0.44397 0.23704 0.40048 1.13243 0.85924 0.95438 0.89722 0.98962 1.24122 1.17725 0.15959 0.46362 0.38453 1.13253 0.85915 0.97506 0.85306 1.28327 1.02674 1.06855 0.44300 0.37305 0.23374 1.15922 0.83104 0.82077 0.71043 0.96949 0.95148 1.14829 0.05775 0.08695 0.41560 1.17439 0.81411 0.73367 0.54725 0.90231 0.76435 0.91183 0.06939 -0.00653 0.09872 1.17424 0.81419 0.71956 0.65757 0.87494 0.88829 0.91648 0.09011 0.17377 0.15245 1.17429 0.81420 0.72469 0.62694 0.89511 0.89776 0.86873 0.13708 0.15690 0.10508 1.17428 0.81421 0.72127 0.66000 0.89771 0.87044 0.89367 0.15593 0.11766 0.15813 1.17430 0.81421 0.73152 0.64011 0.85066 0.89268 0.89721 0.12051 0.15270 0.12612 1.17429 0.81425 0.72194 0.63265 0.88101 0.85729 0.91857 0.14095 0.06111 0.22281 1.17425 0.81397 0.72356 0.65682 0.88865 0.88601 0.88396 0.10019 0.03975 0.12248 1.17429 0.81426 0.72458 0.61800 0.91065 0.87620 0.87460 0.15807 0.10379 0.11863 1.17453 0.81408 0.78408 0.28797 0.85455 0.87247 0.75682 0.07806 0.06118 0.16876 1.17467 0.81386 0.80730 0.25926 0.81645 0.72848 0.87953 0.03678 0.17004 0.05949 1.17445 0.81420 0.75111 0.60705 0.81182 0.92829 0.83245 0.11270 0.12166 0.11399 1.17423 0.81441 0.72800 0.67544 0.93010 0.87773 0.91140 0.21911 0.13791 0.19077 0.51605 0.27180 0.51402 0.27204 0.51084 0.24497 0.51031 0.26666 0.51363 0.28733 0.51304 0.25698 0.51296 0.26202 0.51321 0.28243 0.50683 0.22539 0.51479 0.26249 0.51314 0.29748 0.50750 0.20908 0.51321 0.28534 0.51170 0.26836 0.51054 0.25802 0.51610 0.26088 0.50707 0.27971 0.50821 0.25938 0.50801 0.23816 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 O O O 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 H -0.284092 -0.259096 -0.248157 -0.151023 -0.009487 -0.461602 -0.400781 -0.463296 -0.400014 -0.424881 -0.289642 -0.373061 0.147497 0.254155 -0.267723 -0.659101 0.212146 0.213940 0.244193 0.223029 0.199033 0.229975 0.225011 0.204359 0.267785 0.222719 0.189387 0.283418 0.201445 0.219939 0.231442 0.223019 0.213220 0.232402 0.253838 0.00000 -4.18566151e-01 1.39242429e+00 1.76171108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0639 3.5392 0.4478 3.7227 -77.4186 -100.7172 -95.2831 2.7327 -2.9314 5.2779 13.7210 -9.5775 -4.1435 2.7327 -2.9314 5.2779 34.0826 -44.9057 -17.1190 -11.0659 -17.0198 -27.1477 -8.7351 -20.8961 -11.2186 -0.0081 -3516.3944 -947.8608 -717.5855 9.9418 -103.2574 -39.9828 -24.7303 -8.4653 -43.8340 -771.5164 -757.6171 -280.5206 -20.1478 -5.0196 -22.1391 0 -748.1717803 6.426E-9 4.007E-5 10.2012346,-7.120662,-3.0805727,2.0316633,-2.1793906,3.9240063 C01 [X(C12H19N1O3)] -0.4185662 1.3924243 0.1761711 @ 0.000018687 -0.000096979 -0.000034198 0.000132117 0.000049296 0.000048278 0.000031847 0.000003940 0.000039621 0.000077340 -0.000061875 0.000001443 -0.000012907 -0.000008929 0.000034946 -0.000001198 0.000037209 -0.000034376 0.000021178 0.000066501 -0.000023656 0.000017456 -0.000018340 0.000043032 -0.000033604 -0.000014798 0.000047656 -0.000012486 -0.000000465 0.000011828 0.000046524 -0.000092101 -0.000077856 -0.000029674 0.000004355 -0.000054799 -0.000081281 0.000134153 0.000038927 -0.000190777 -0.000001683 -0.000028699 -0.000033047 -0.000053137 0.000039862 -0.000033948 -0.000025705 -0.000053783 0.000004294 -0.000020406 -0.000012662 0.000004944 -0.000021010 0.000015707 0.000010922 -0.000007812 0.000006907 0.000015675 0.000004551 0.000016363 -0.000002102 0.000000979 0.000006997 -0.000013426 0.000001437 0.000007860 -0.000002062 -0.000006380 0.000019090 0.000008692 0.000025191 -0.000028160 0.000017434 0.000022926 -0.000028147 0.000007553 0.000026938 -0.000009806 0.000009524 0.000012030 -0.000005449 -0.000036162 -0.000006231 -0.000009472 -0.000001801 0.000034564 -0.000020485 0.000010470 0.000015648 -0.000003733 -0.000002907 -0.000002411 0.000004787 0.000011099 -0.000022170 0.000008419 0.000027281 0.000007202 0.000025100 -0.000000548 0.000001348 0.000005054 0.000014897 0.000012160 0.000003405 206.1332999999999 AuxInfo=1/0/N:16,15,10,12,7,6,8,9,5,11,13,14,4,1,3,2/CRV:11.3,12.3,14.1,15.1/rA:35O1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8;s9s10;s1s4s11;s2s3s11;s2;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000231312 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,10,12,7,6,8,9,5,11,13,14,4,1,3,2/CRV:11.3,12.3,14.1,15.1/rA:35O1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8;s9s10;s1s4s11;s2s3s11;s2;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15090.inp" -scrdir="/scratch/" chk=000231312-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 000231312 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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| 0.000315 0.000081 0.098926 0.029137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.115524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.1169302544 198 460 198 61 61 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 35 35 35 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,10,12,7,6,8,9,5,11,13,14,4,1,3,2/CRV:11.3,12.3,14.1,15.1/rA:35O1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8;s9s10;s1s4s11;s2s3s11;s2;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.960894 0.000000 3.689224 2.333328 0.000000 2.333122 4.660143 3.508333 0.000000 3.736087 5.072912 3.718694 1.494014 0.000000 4.227437 4.231558 3.184158 2.537783 1.544036 0.000000 4.682197 5.933477 4.066503 2.489324 1.551734 2.548265 0.000000 3.710762 3.348238 3.227350 2.834296 2.554880 1.537442 3.886634 0.000000 2.792075 5.943162 4.688623 1.484821 2.504413 3.881287 2.934148 4.280703 0.000000 4.970735 7.046336 5.168163 2.934879 2.570710 3.932253 1.544613 5.093990 2.538000 0.000000 2.435873 2.399586 2.486325 2.507238 3.007290 2.528706 4.215838 1.553106 3.875839 5.205410 0.000000 3.963440 6.696458 4.978921 2.500650 2.976783 4.404232 2.532328 5.203253 1.542362 1.545594 4.881430 0.000000 1.273169 3.584426 3.002436 1.384712 2.576563 2.955157 3.668683 2.568145 2.466861 4.246248 1.542220 3.596864 0.000000 3.169030 1.394277 1.254761 3.395520 3.770675 3.095110 4.557618 2.540062 4.703001 5.655998 1.528593 5.361759 2.514766 0.000000 5.120786 1.498785 2.770632 5.824913 6.171844 5.294874 6.774561 4.656420 7.043640 7.904702 3.798189 7.580297 4.834885 2.461246 0.000000 5.116371 2.487277 3.353367 6.237581 6.857980 6.264978 7.353653 5.680083 7.232826 8.268672 4.513701 7.701607 5.172593 3.224588 1.530783 0.000000 4.285977 5.912602 4.781798 2.096998 1.115005 2.177308 2.172062 2.992630 2.725167 2.803527 3.684167 3.332229 3.216836 4.690970 7.109924 7.837641 0.000000 5.251566 5.091658 4.149980 3.431508 2.160768 1.105530 2.936181 2.187035 4.635925 4.319207 3.499627 5.072932 3.981589 4.076648 6.108791 7.198661 2.354536 0.000000 4.505659 3.906182 2.475101 3.010872 2.174282 1.105031 2.609290 2.171066 4.327972 4.101732 2.772786 4.586931 3.297880 2.745374 4.710921 5.683436 3.057036 1.780877 0.000000 4.611435 5.432335 3.324678 2.769056 2.165620 2.750220 1.107638 4.014647 3.344795 2.183999 4.098367 2.813732 3.661349 4.065891 6.079262 6.581829 3.077042 3.330585 2.369279 0.000000 5.680207 6.527258 4.698107 3.437589 2.173536 2.751260 1.107621 4.249952 3.935118 2.197005 4.894340 3.503023 4.582541 5.205567 7.320853 8.047821 2.492707 2.718592 2.795033 1.786842 0.000000 4.578007 3.166209 3.482054 3.909062 3.518357 2.191523 4.706737 1.105587 5.371684 6.033962 2.196021 6.231572 3.522429 2.736944 4.354177 5.591123 3.943028 2.527291 2.525841 4.727801 4.914497 0.000000 3.875023 4.169072 4.249800 3.020636 2.809421 2.186270 4.308492 1.107316 4.294457 5.332149 2.170222 5.411037 2.849080 3.475834 5.570960 6.538748 2.839754 2.541720 3.094529 4.672687 4.646152 1.780461 0.000000 3.489222 6.678966 5.582811 2.117324 2.779676 4.202841 3.344938 4.573946 1.111545 2.816380 4.431114 2.181395 3.137716 5.477906 7.883331 8.167668 2.530501 4.761357 4.859272 4.028485 4.161251 5.675935 4.331437 0.000000 2.256898 5.907102 4.884899 2.092857 3.422290 4.630193 3.922666 4.751305 1.101704 3.509325 4.014436 2.204476 2.476121 4.799021 6.987017 6.976169 3.703269 5.488733 5.018289 4.146583 4.969071 5.817594 4.755409 1.795685 0.000000 5.855203 7.741836 5.682052 3.937390 3.527157 4.732236 2.188815 6.000135 3.503856 1.106131 6.095326 2.194878 5.179439 6.350423 8.450197 8.756249 3.818913 5.054563 4.711696 2.508238 2.549848 6.872840 6.331175 3.834083 4.364849 0.000000 5.465924 7.728581 6.018377 3.352822 2.860315 4.270394 2.184116 5.390142 2.824242 1.110271 5.689766 2.181622 4.732263 6.360011 8.703569 9.143017 2.638918 4.460278 4.666609 3.099088 2.508769 6.349308 5.418941 2.647843 3.848096 1.780122 0.000000 2.555705 2.379005 3.302906 3.308007 3.959630 3.486696 5.258234 2.194993 4.526421 6.157704 1.102082 5.700417 2.129125 2.130870 3.867194 4.513414 4.474511 4.346393 3.809747 5.184164 5.939015 2.577380 2.452183 4.985689 4.470577 7.088988 6.572223 0.000000 4.638636 7.692751 6.025183 3.445222 3.973817 5.453513 3.501654 6.212611 2.171408 2.197320 5.858865 1.106768 4.478032 6.388950 8.574865 8.592320 4.139656 6.066155 5.683419 3.838335 4.359848 7.266148 6.319366 2.484752 2.553919 2.563535 2.499072 6.598537 0.000000 3.856570 6.304584 4.448449 2.792702 3.391544 4.598739 2.822048 5.362636 2.172388 2.185586 4.822554 1.106861 3.600140 5.000157 7.015497 6.996995 4.025818 5.392335 4.536844 2.651547 3.842786 6.319659 5.759342 3.090084 2.498172 2.509977 3.097059 5.665193 1.785183 0.000000 5.523921 2.125695 2.443011 5.826760 5.961438 5.023216 6.360510 4.682465 7.064556 7.564560 4.050529 7.411117 5.054214 2.582753 1.104369 2.190521 6.953171 5.766093 4.256091 5.579163 6.804049 4.356584 5.707647 7.928348 7.145544 8.006036 8.406423 4.385625 8.440703 6.812089 0.000000 5.915706 2.057137 3.755737 6.662548 6.944859 5.924502 7.647618 5.128016 7.938665 8.842314 4.428243 8.563398 5.627941 3.280787 1.101721 2.199034 7.813800 6.633285 5.406970 7.009364 8.123562 4.624247 5.967665 8.713022 7.885387 9.422701 9.589083 4.311575 9.568716 8.052677 1.811287 0.000000 6.183782 3.443560 4.156613 7.240963 7.792781 7.151916 8.171528 6.646967 8.216859 9.099878 5.562711 8.574101 6.233431 4.200319 2.169887 1.105933 8.803845 8.041613 6.472694 7.323141 8.816774 6.475959 7.547635 9.181690 7.970895 9.500816 10.019637 5.589538 9.455670 7.800155 2.552582 2.544449 0.000000 4.994659 2.719782 4.036727 6.466452 7.245405 6.716439 7.899187 5.928859 7.403339 8.738981 4.645845 8.038245 5.257547 3.623032 2.182809 1.103309 8.150559 7.674973 6.287506 7.221278 8.656163 5.871398 6.652192 8.287189 7.017586 9.311563 9.555127 4.395384 8.874987 7.391904 3.106914 2.549807 1.791501 0.000000 4.579126 2.788897 2.890804 5.647568 6.345644 5.962652 6.697371 5.572366 6.508523 7.486413 4.322080 6.848164 4.686333 3.038067 2.180960 1.102695 7.365430 6.960059 5.353152 5.879137 7.462173 5.677212 6.445926 7.506643 6.230451 7.916269 8.409707 4.499983 7.697618 6.069123 2.517028 3.110935 1.789842 1.793265 0.000000 C12H19NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,10,12,7,6,8,9,5,11,13,14,4,1,3,2/CRV:11.3,12.3,14.1,15.1/rA:35O1OO1NCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8;s9s10;s1s4s11;s2s3s11;s2;s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9631400 0.3079309 0.2934588 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= 9045 NPrTT= 45543 LenC2= 8330 LenP2D= 27496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.74D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.779039819435 -747.620009205306 0.159030614129 -748.005187552648 -0.385178347342 -748.011472271606 -0.006284718958 -748.110002251598 -0.098529979992 -748.170758750175 -0.060756498577 -748.171325898095 -0.000567147919 -748.171436880660 -0.000110982565 -748.171461751171 -0.000024870511 -748.171465668209 -0.000003917038 -748.171783685223 -0.000318017014 -748.171783867072 -0.000000181848 -748.171784003768 -0.000000136696 -748.171784380055 -0.000000376287 -748.171784397150 -0.000000017095 -748.171784398361 -0.000000001211 -748.171784398507 -0.000000000146 -748.171784398532 -0.000000000025 -748.171784398533 -0.000000000001 -748.171784399 19 7.445179766598e+02 -4.116319649239e+03 1.438512957926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025012. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 1.81D+02 5.99D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 6.04D+01 1.99D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 1.21D-01 2.76D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 4.42D-05 5.32D-04. 55 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 3.55D-09 5.04D-06. 3 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 2.47D-13 3.32D-08. 2 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 1.83D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.411 2.785 129.430 6.844 2.410 119.840 257.182 18.025 220.011 23.151 12.305 220.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2210.600S Wed Jan 3 14:22:49 2018 -18.80476 -18.76013 -18.71855 -14.02537 -10.02874 -9.99022 -9.95513 -9.94522 -9.92386 -9.92167 -9.91281 -9.90183 -9.89650 -9.89630 -9.89438 -9.89046 -1.00574 -0.93463 -0.92802 -0.85233 -0.75152 -0.72739 -0.70739 -0.68784 -0.65447 -0.61135 -0.57962 -0.57514 -0.55329 -0.52058 -0.50310 -0.47932 -0.45121 -0.44287 -0.42975 -0.41686 -0.41504 -0.40127 -0.39690 -0.38934 -0.37788 -0.37594 -0.37091 -0.36439 -0.34987 -0.33869 -0.33588 -0.33115 -0.32554 -0.31530 -0.31053 -0.30307 -0.29826 -0.29193 -0.28638 -0.27966 -0.27664 -0.25521 -0.22630 -0.19515 -0.19040 -0.04927 -0.01379 0.05430 0.07611 0.08781 0.09174 0.09436 0.10171 0.10572 0.11114 0.11593 0.12494 0.12495 0.12832 0.14077 0.15176 0.15447 0.15914 0.16307 0.16518 0.16760 0.17203 0.18141 0.18458 0.18883 0.19098 0.19679 0.20168 0.20391 0.20936 0.21396 0.21999 0.22874 0.23762 0.24535 0.25703 0.26350 0.26697 0.27008 0.27932 0.28677 0.29385 0.29489 0.30544 0.31312 0.33641 0.33820 0.34589 0.35564 0.35847 0.37196 0.37848 0.39075 0.39440 0.41258 0.42484 0.43132 0.44013 0.44369 0.45283 0.46521 0.47957 0.48614 0.49678 0.50081 0.51480 0.51743 0.52860 0.54126 0.56608 0.56969 0.59837 0.61698 0.63429 0.70311 0.73404 0.74094 0.75293 0.78939 0.79502 0.81613 0.83805 0.84853 0.86524 0.87567 0.88850 0.90549 0.92535 0.94056 0.94323 0.97408 0.98305 1.00070 1.01110 1.01879 1.03047 1.03416 1.06797 1.07810 1.08923 1.09387 1.10936 1.12330 1.13417 1.14186 1.15092 1.16223 1.17373 1.19532 1.21386 1.23187 1.25875 1.30181 1.34102 1.40174 1.44695 1.49359 1.54488 1.67957 1.74663 1.77322 22.37453 22.47727 22.48994 22.53223 22.56579 22.59087 22.61259 22.61880 22.66148 22.66917 22.67340 22.67919 31.52664 41.51069 41.55530 41.59749 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 O O O 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 H -0.284185 -0.259084 -0.248144 -0.151355 -0.009165 -0.461633 -0.400862 -0.463464 -0.400158 -0.425017 -0.289716 -0.372913 0.147961 0.254149 -0.267720 -0.659081 0.212109 0.213933 0.244173 0.223034 0.199042 0.230012 0.225084 0.204389 0.267777 0.222738 0.189426 0.283415 0.201446 0.219895 0.231458 0.223014 0.213221 0.232396 0.253824 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 O O O N C C C C C C C C C C C C -0.284185 -0.259084 -0.248144 -0.151355 0.202944 -0.003526 0.021213 -0.008368 0.072008 -0.012853 -0.006300 0.048428 0.147961 0.254149 0.186752 0.040360 0.00000 3.68151156e-01 1.37756147e+00 3.34134860e-01 1.72411070e+02 2.78494892e+00 1.29429938e+02 6.84399478e+00 2.41003452e+00 1.19839878e+02 -0.0009 -0.0007 -0.0005 0.5248 4.8691 18.1897 23.1497 33.0193 58.0222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5829 30.4986 58.0015 68.9968 87.8844 125.5430 159.3309 188.2551 210.2571 240.5009 266.2906 277.0313 303.7926 326.2194 346.5865 394.2885 406.8441 442.8612 452.0901 474.3677 498.6786 547.9178 587.3927 630.5807 677.5913 717.2980 733.2368 807.6258 816.5952 830.3012 840.1416 853.7018 873.5286 888.9225 910.6573 933.4010 968.6168 1000.2015 1005.2505 1020.4693 1053.2426 1084.9716 1088.0639 1095.5010 1106.7028 1115.3595 1123.0334 1137.4805 1157.9255 1169.8674 1179.3452 1203.6949 1238.8503 1257.3747 1267.3278 1277.2236 1283.0809 1290.2529 1313.1517 1318.6902 1335.2767 1341.5827 1345.7867 1351.3373 1355.4551 1358.2193 1369.0261 1392.8492 1426.3953 1451.2975 1456.9810 1461.6274 1462.4079 1466.5465 1469.4655 1473.9729 1476.2233 1484.0254 1581.9499 1625.9571 2909.6600 2951.1869 2966.9840 2981.1200 2991.6635 2992.0078 2994.4022 3004.7318 3027.6373 3036.0370 3045.3948 3050.3717 3057.3217 3065.3974 3073.8119 3086.7650 3090.1911 3093.9572 3119.8519 4.5975 4.4449 2.7348 4.0954 5.3547 3.3982 3.0394 2.3192 1.9590 2.2348 2.7821 2.1774 2.7818 3.6866 2.1485 3.4239 4.0284 2.8926 3.8425 2.9325 4.3180 2.0447 4.5896 3.2803 3.5122 4.0046 4.8446 1.3300 1.8456 2.6805 2.0314 2.5373 2.3468 2.4311 1.7542 2.3050 2.4253 2.2071 1.7466 2.2906 2.3873 1.8301 1.5562 2.2263 2.9601 2.1530 2.4865 2.3459 1.6753 1.8820 1.3558 1.4595 2.0426 1.3791 1.2768 1.1203 1.4207 1.2555 1.6023 1.3788 1.3957 1.3742 1.3784 1.4506 1.4225 1.4003 1.4304 1.2292 2.5844 1.0888 1.0975 1.0888 1.0449 1.0928 1.0851 1.0920 1.1022 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