Gaussian 09 GINC-KIMIK2030 CBGUSER 000214585 EM64L-G09RevD.01 25-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 272.1714999999998 0 1 AuxInfo=1/0/N:19,21,12,17,20,11,10,9,14,8,15,7,16,13,18,6,5,2,1,4,3/CRV:9.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:43O1O1OO1NNCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s7;s8;s9s10;s8;s1s5;s6;s13s14;s2s6;s16;s3s4s15;s17;s3;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29320.inp" -scrdir="/scratch/" chk=000214585.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214585 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 13 16 18 20 18 7 8 13 7 14 16 9 22 10 12 23 11 24 25 11 26 27 28 29 30 31 32 15 15 33 18 17 19 34 35 36 37 38 21 39 40 41 42 43 1.2151 1.2091 1.3615 1.4662 1.2191 1.4869 1.5045 1.4241 1.5136 1.3931 1.4502 1.5447 1.1317 1.5454 1.5295 1.1294 1.5344 1.1073 1.1062 1.5333 1.109 1.1061 1.1082 1.1074 1.0961 1.0951 1.0986 1.4786 1.3625 1.1058 1.4735 1.5085 1.524 1.1122 1.1142 1.0967 1.0985 1.1 1.5143 1.1066 1.1038 1.0958 1.1005 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 18 7 7 8 7 7 14 5 5 5 6 6 9 5 5 5 10 10 12 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 8 8 8 30 30 31 1 1 5 6 6 15 13 13 14 2 2 6 16 16 16 19 19 34 3 3 4 17 17 17 36 36 37 3 3 3 21 21 39 20 20 20 41 41 42 3 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 8 13 13 14 16 16 6 9 22 9 22 22 10 12 23 12 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 15 15 15 33 33 14 18 18 6 17 17 19 34 35 34 35 35 4 15 15 36 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 117.6494 113.2173 122.4064 117.5533 119.271 116.7259 123.9994 111.4044 110.7956 107.6886 109.701 106.9935 110.1658 109.8647 110.0543 106.6443 112.7842 108.7029 108.5847 109.0173 109.9677 110.8041 110.268 110.3686 106.3964 113.1781 108.7078 109.404 109.5855 109.9505 105.7384 111.8068 109.8615 109.5316 109.9861 109.7074 105.7679 110.6699 112.8877 110.9754 107.3748 107.2868 107.3959 119.3867 125.6255 114.7864 122.3573 117.6661 119.9755 122.281 120.324 117.3543 116.8634 126.1604 116.9711 110.6862 111.1255 109.5925 109.6627 109.7398 105.9206 122.7834 112.1763 125.0347 111.1966 111.7368 111.5724 107.7962 107.7705 106.5333 110.051 100.0193 108.6541 113.4063 112.8188 111.0683 111.4651 111.044 111.4087 107.6161 107.8302 107.2787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 20 20 18 18 18 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 14 14 14 16 16 16 7 7 16 16 7 7 14 14 5 5 5 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 5 5 6 6 33 33 13 13 14 14 2 2 2 6 6 6 16 16 16 34 34 34 35 35 35 3 3 3 39 39 39 40 40 40 3 3 3 3 3 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 7 7 7 7 7 7 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 15 21 39 40 6 9 22 6 9 22 10 12 23 10 12 23 1 15 1 15 5 9 22 5 9 22 15 33 15 33 2 17 2 17 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 30 31 32 30 31 32 30 31 32 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 14 18 14 18 13 18 13 18 3 4 3 4 19 34 35 19 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 43 -1.2769 179.5377 76.8382 -163.5637 -47.1447 -177.4845 60.0913 -60.4515 32.234 -90.1903 149.267 -54.9118 69.8544 -172.5489 96.9189 -138.3149 -20.7182 165.837 -19.0313 16.7593 -168.109 -26.6488 96.4035 -144.1034 152.6777 -84.27 35.2231 9.3162 -170.2905 -169.9582 10.4351 2.7735 -176.4554 -177.9351 2.8359 -58.1897 -179.1921 63.464 178.3995 57.3971 -59.9468 60.8697 -60.1327 -177.4765 50.5203 -71.4832 173.499 -72.6563 165.3402 50.3224 166.8696 44.8661 -70.1517 168.9911 -70.6303 49.9935 -67.9378 52.4408 173.0646 52.604 172.9826 -66.3936 54.4301 -67.9784 176.2545 175.2489 52.8403 -62.9267 -67.4875 170.1039 54.3369 -52.1133 70.224 -173.8365 69.3979 -168.2648 -52.3253 -174.7891 -52.4518 63.4877 173.2171 -4.3984 -1.5634 -179.1789 6.092 -176.2253 -174.3101 3.3726 -12.451 168.3854 169.8186 -9.3449 7.0335 129.1388 -114.1388 -173.8185 -51.7131 65.0093 -176.6713 62.83 -56.3177 60.3707 -60.128 -179.2757 -55.5862 -176.0849 64.7674 170.8612 -69.1576 50.3593 59.7732 179.7545 -60.7287 -67.6072 52.374 171.8909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12791 LenP2D= 40333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.07D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00261 0.00380 0.00490 0.00499 0.00520 0.00580 0.00664 0.00785 0.00976 0.01068 0.01125 0.01530 0.01715 0.01799 0.02142 0.02200 0.02386 0.02638 0.03554 0.04014 0.04161 0.04236 0.04341 0.04557 0.04705 0.04797 0.05094 0.05322 0.05334 0.05457 0.05567 0.05605 0.05621 0.05647 0.05702 0.05731 0.05755 0.05853 0.06161 0.06305 0.06657 0.07097 0.07579 0.08198 0.08289 0.08382 0.09394 0.11238 0.11614 0.12698 0.12819 0.13746 0.14174 0.15811 0.15904 0.15966 0.15974 0.16000 0.16001 0.16013 0.16017 0.16039 0.16157 0.16354 0.18288 0.20175 0.21306 0.21919 0.22586 0.23438 0.24375 0.24840 0.24884 0.25252 0.25389 0.26044 0.26582 0.27932 0.28033 0.28226 0.29292 0.29743 0.29974 0.30439 0.30693 0.30820 0.31053 0.31310 0.31688 0.32096 0.32291 0.32324 0.32513 0.32705 0.32815 0.32872 0.32900 0.32958 0.33028 0.33082 0.33273 0.33462 0.33663 0.33736 0.33834 0.33893 0.33974 0.34067 0.34086 0.34281 0.34625 0.35171 0.35932 0.38016 0.39785 0.42266 0.46306 0.50432 0.54697 0.80549 0.95001 0.99371 RFO step: Lambda=-5.74183515D-08. 1 2 3 0.00162492 0.00000216 0.00000000 0.00000163 0.00000004 0.00000004 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 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.39717 2.38546 2.61278 2.82743 2.39129 2.79176 2.82900 2.66581 2.81685 2.61710 2.69341 2.92848 2.08643 2.94378 2.91633 2.08577 2.93155 2.08758 2.09295 2.93072 2.09267 2.09141 2.09460 2.08953 2.08779 2.08868 2.08593 2.82660 2.60439 2.06524 2.81752 2.88959 2.90865 2.09616 2.09321 2.08640 2.08369 2.08407 2.89449 2.08130 2.08622 2.09011 2.08403 2.08565 2.03086 1.97968 2.15851 2.05936 2.07425 2.04142 2.16608 1.92987 1.92770 1.89877 1.96948 1.84969 1.88499 1.88567 1.95665 1.82673 1.99093 1.89879 1.89724 1.89116 1.91174 1.90799 1.92867 1.93022 1.89399 1.96994 1.88276 1.90877 1.90820 1.92077 1.87042 1.95161 1.90150 1.91500 1.92141 1.91514 1.85675 1.90737 1.97934 1.92573 1.87280 1.88649 1.88929 2.11171 2.17425 1.99449 2.15034 2.06235 2.07048 2.09563 2.18084 2.00434 2.08002 2.15344 2.04972 1.95274 1.90369 1.90981 1.91854 1.92514 1.85105 2.15057 1.98263 2.14941 1.92043 1.93849 1.93752 1.89748 1.89564 1.87289 1.93080 1.80050 1.89874 1.95638 1.94340 1.92842 1.91414 1.93416 1.93279 1.88929 1.88850 1.90385 -0.02430 -3.13047 1.51615 -2.67180 -0.62382 -2.97845 1.11215 -0.95393 0.60642 -1.58617 2.63094 -1.02497 1.18350 -3.04630 1.70049 -2.37422 -0.32084 2.91927 -0.29817 0.23962 -2.97782 -0.54019 1.62867 -2.59505 2.65663 -1.45769 0.60177 0.20423 -2.93082 -2.99682 0.15132 -0.01365 3.13206 -3.09682 0.04889 -1.01636 -3.12155 1.08849 3.09678 0.99158 -1.08156 1.05812 -1.04707 -3.12022 0.91167 -1.19840 3.05609 -1.27665 2.89646 0.86777 2.88535 0.77528 -1.25342 3.00279 -1.19195 0.93080 -1.13012 0.95833 3.08107 0.99192 3.08037 -1.08007 0.92680 -1.20097 3.05596 3.02145 0.89367 -1.13259 -1.16418 2.99124 0.96498 -0.90894 1.20735 -3.03801 1.18659 -2.98030 -0.94248 -3.04665 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0.00005 0.00004 -0.00008 -0.00002 0.00008 -0.00004 0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00007 0.00001 -0.00006 -0.00005 0.00011 -0.00025 0.00012 -0.00012 -0.00012 0.00024 0.00002 -0.00025 0.00021 0.00012 -0.00005 -0.00008 0.00002 0.00025 -0.00015 0.00003 -0.00003 -0.00012 -0.00002 -0.00006 0.00008 0.00003 0.00011 -0.00002 -0.00011 0.00006 -0.00007 -0.00002 -0.00007 -0.00002 0.00006 -0.00002 0.00007 0.00017 -0.00009 0.00005 -0.00006 -0.00001 -0.00008 -0.00090 -0.00056 0.00009 0.00011 0.00014 0.00017 0.00018 0.00015 -0.00011 -0.00010 -0.00013 -0.00014 -0.00023 -0.00015 0.00005 -0.00004 0.00004 0.00051 0.00036 0.00026 0.00011 -0.00007 -0.00009 -0.00010 -0.00019 -0.00021 -0.00023 -0.00011 -0.00028 0.00003 -0.00014 -0.00025 -0.00039 -0.00038 -0.00052 0.00000 0.00007 0.00002 -0.00002 0.00005 -0.00001 0.00003 0.00011 0.00005 0.00002 -0.00003 -0.00004 0.00013 0.00007 0.00006 0.00001 -0.00005 -0.00005 0.00039 0.00042 0.00041 0.00024 0.00027 0.00026 0.00035 0.00037 0.00036 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00007 -0.00006 -0.00003 -0.00001 -0.00003 -0.00008 0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00009 -0.00062 -0.00030 -0.00049 -0.00017 0.00038 0.00007 0.00055 0.00024 -0.00307 -0.00272 -0.00275 -0.00240 0.00085 0.00107 0.00098 0.00100 0.00122 0.00113 0.00181 0.00185 0.00188 0.00146 0.00150 0.00153 0.00161 0.00165 0.00168 0.00028 0.00026 0.00015 0.00033 0.00032 0.00020 0.00022 0.00020 0.00008 2.39719 2.38546 2.61278 2.82736 2.39113 2.79174 2.82897 2.66565 2.81695 2.61721 2.69330 2.92848 2.08647 2.94380 2.91624 2.08580 2.93157 2.08758 2.09292 2.93068 2.09268 2.09141 2.09460 2.08954 2.08778 2.08866 2.08592 2.82661 2.60430 2.06526 2.81742 2.88948 2.90861 2.09614 2.09328 2.08638 2.08371 2.08404 2.89446 2.08130 2.08621 2.09009 2.08403 2.08564 2.03096 1.97969 2.15842 2.05954 2.07425 2.04151 2.16600 1.92991 1.92768 1.89880 1.96946 1.84964 1.88500 1.88558 1.95663 1.82675 1.99093 1.89884 1.89731 1.89108 1.91179 1.90805 1.92863 1.93025 1.89398 1.96993 1.88277 1.90882 1.90824 1.92069 1.87039 1.95168 1.90146 1.91503 1.92138 1.91511 1.85673 1.90739 1.97934 1.92580 1.87281 1.88643 1.88924 2.11182 2.17401 1.99462 2.15021 2.06223 2.07072 2.09565 2.18059 2.00455 2.08014 2.15340 2.04964 1.95276 1.90393 1.90966 1.91857 1.92511 1.85093 2.15055 1.98257 2.14948 1.92046 1.93860 1.93750 1.89737 1.89569 1.87281 1.93078 1.80044 1.89871 1.95644 1.94338 1.92848 1.91431 1.93408 1.93285 1.88923 1.88849 1.90377 -0.02520 -3.13103 1.51624 -2.67169 -0.62368 -2.97828 1.11233 -0.95378 0.60631 -1.58627 2.63081 -1.02511 1.18327 -3.04645 1.70055 -2.37426 -0.32079 2.91978 -0.29780 0.23988 -2.97771 -0.54026 1.62859 -2.59516 2.65643 -1.45790 0.60154 0.20412 -2.93110 -2.99678 0.15118 -0.01390 3.13167 -3.09720 0.04837 -1.01636 -3.12148 1.08851 3.09675 0.99163 -1.08157 1.05815 -1.04697 -3.12017 0.91170 -1.19844 3.05604 -1.27652 2.89653 0.86783 2.88537 0.77523 -1.25347 3.00318 -1.19153 0.93120 -1.12988 0.95860 3.08133 0.99227 3.08074 -1.07971 0.92677 -1.20099 3.05596 3.02140 0.89364 -1.13259 -1.16425 2.99118 0.96495 -0.90895 1.20733 -3.03810 1.18662 -2.98029 -0.94253 -3.04666 -0.93039 1.10737 2.95756 -0.10574 -0.10493 3.11495 0.14700 -3.06530 -3.00099 0.06989 -0.30744 2.86990 2.90881 -0.19704 -0.04901 2.07760 -2.18789 3.08842 -1.06815 0.94955 3.12769 1.02582 -1.05645 1.00950 -1.09236 3.10855 -1.02545 -3.12731 1.07360 3.03915 -1.15920 0.95599 1.04007 3.12492 -1.04308 -1.13038 0.95446 3.06965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.007763 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.476942e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 13 16 18 20 18 7 8 13 7 14 16 9 22 10 12 23 11 24 25 11 26 27 28 29 30 31 32 15 15 33 18 17 19 34 35 36 37 38 21 39 40 41 42 43 1.2685 1.2623 1.3826 1.4962 1.2654 1.4773 1.497 1.4107 1.4906 1.3849 1.4253 1.5497 1.1041 1.5578 1.5433 1.1037 1.5513 1.1047 1.1075 1.5509 1.1074 1.1067 1.1084 1.1057 1.1048 1.1053 1.1038 1.4958 1.3782 1.0929 1.491 1.5291 1.5392 1.1092 1.1077 1.1041 1.1026 1.1028 1.5317 1.1014 1.104 1.106 1.1028 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 18 7 7 8 7 7 14 5 5 5 6 6 9 5 5 5 10 10 12 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 8 8 8 30 30 31 1 1 5 6 6 15 13 13 14 2 2 6 16 16 16 19 19 34 3 3 4 17 17 17 36 36 37 3 3 3 21 21 39 20 20 20 41 41 42 3 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 8 13 13 14 16 16 6 9 22 9 22 22 10 12 23 12 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 5 15 15 15 33 33 14 18 18 6 17 17 19 34 35 34 35 35 4 15 15 36 37 38 37 38 38 21 39 40 39 40 40 41 42 43 42 43 43 116.3597 113.4273 123.6736 117.9928 118.8458 116.9646 124.1072 110.5734 110.4492 108.7916 112.843 105.9792 108.0017 108.0411 112.1077 104.6642 114.0721 108.7928 108.7038 108.3557 109.5345 109.3196 110.5048 110.5933 108.5174 112.8691 107.8741 109.3644 109.3317 110.0518 107.167 111.8188 108.948 109.7211 110.0888 109.7292 106.3837 109.2844 113.4078 110.3362 107.3035 108.088 108.2483 120.9919 124.5755 114.2761 123.2052 118.1638 118.63 120.071 124.9528 114.84 119.1763 123.3832 117.4401 111.8837 109.0731 109.4239 109.9241 110.3025 106.0575 123.2185 113.5965 123.152 110.0327 111.0674 111.0118 108.7174 108.612 107.3085 110.627 103.1613 108.7896 112.0924 111.3486 110.4901 109.6722 110.8193 110.7408 108.2485 108.2031 109.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 20 20 18 18 18 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 14 14 14 16 16 16 7 7 16 16 7 7 14 14 5 5 5 6 6 6 22 22 22 5 5 5 12 12 12 23 23 23 5 5 5 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 5 5 6 6 33 33 13 13 14 14 2 2 2 6 6 6 16 16 16 34 34 34 35 35 35 3 3 3 39 39 39 40 40 3 3 3 3 3 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 18 18 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 7 7 7 7 7 7 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 15 21 39 40 6 9 22 6 9 22 10 12 23 10 12 23 1 15 1 15 5 9 22 5 9 22 15 33 15 33 2 17 2 17 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 30 31 32 30 31 32 30 31 32 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 14 18 14 18 13 18 13 18 3 4 3 4 19 34 35 19 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 -1.392 -179.3629 86.8691 -153.0831 -35.7423 -170.6524 63.7213 -54.6561 34.7453 -90.881 150.7416 -58.7264 67.8096 -174.54 97.431 -136.033 -18.3826 167.2621 -17.0838 13.7293 -170.6166 -30.9506 93.3161 -148.6855 152.2136 -83.5197 34.4788 11.7015 -167.9236 -171.7049 8.67 -0.7822 179.4539 -177.4346 2.8015 -58.233 -178.8518 62.3658 177.4322 56.8133 -61.969 60.6259 -59.993 -178.7753 52.2351 -68.6635 175.1008 -73.1465 165.955 49.7193 165.3186 44.42 -71.8157 172.0472 -68.2935 53.3307 -64.7512 54.9081 176.5323 56.833 176.4923 -61.8836 53.1019 -68.8106 175.0934 173.1161 51.2037 -64.8924 -66.7023 171.3852 55.2892 -52.0784 69.1763 -174.0654 67.9865 -170.7588 -54.0004 -174.5602 -53.3055 63.4529 169.4916 -6.0416 -5.9835 178.4833 8.4008 -175.6327 -171.9758 3.9907 -17.439 164.5886 166.8203 -11.1522 -2.8569 118.9763 -125.413 176.8963 -61.2705 54.3402 179.0999 58.6697 -60.6379 57.7567 -62.6735 178.0189 -58.846 -179.2762 61.4162 174.1144 -66.4319 54.766 59.5727 179.0264 -59.7757 -64.7787 54.675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 272.1714999999998 AuxInfo=1/0/N:19,21,12,17,20,11,10,9,14,8,15,7,16,13,18,6,5,2,1,4,3/CRV:9.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:43O1O1OO1NNCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s7;s8;s9s10;s8;s1s5;s6;s13s14;s2s6;s16;s3s4s15;s17;s3;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.146724 0.000000 2.544431 7.027042 0.000000 4.148695 6.300980 2.266566 0.000000 2.280958 4.083361 4.162423 4.829649 0.000000 4.114944 2.269255 4.757843 4.206241 2.478816 0.000000 3.634669 2.691781 5.021640 5.125492 1.486887 1.513612 0.000000 2.752067 5.013122 5.101828 6.166582 1.504491 3.836686 2.497612 0.000000 4.316101 3.214251 5.568028 5.795311 2.495524 2.500666 1.544658 2.985685 0.000000 3.640357 5.295975 5.712687 6.806286 2.496363 4.339881 2.922100 1.545394 2.540317 0.000000 4.616162 4.301602 6.340246 6.984158 2.920416 3.846491 2.507000 2.569885 1.534418 1.533251 0.000000 3.974372 5.011521 6.355507 7.223744 2.486152 4.400652 3.068883 1.529484 3.771475 2.560911 3.210018 0.000000 1.215101 4.971971 2.747775 3.694205 1.424099 2.901547 2.551174 2.504740 3.372525 3.372838 3.978090 3.686682 0.000000 3.612953 3.562442 3.589877 2.813127 2.807034 1.393146 2.508769 4.296938 3.370436 4.894554 4.699411 5.124562 2.488857 0.000000 2.399117 4.680978 2.353556 2.391655 2.445376 2.414316 2.874396 3.820022 3.686810 4.516706 4.738620 4.882300 1.478599 1.362471 0.000000 5.539703 1.209084 6.077388 5.153760 3.757090 1.450185 2.523560 4.968869 3.260943 5.387865 4.590943 5.222958 4.332497 2.510649 3.754874 0.000000 6.390706 2.426928 6.400000 4.961165 4.948049 2.522516 3.897187 6.290541 4.610906 6.778357 6.026576 6.590492 5.211138 2.920198 4.268318 1.508532 0.000000 2.945337 5.971812 1.361462 1.219135 3.811558 3.732070 4.338751 5.056008 5.009434 5.711030 6.045723 6.190490 2.560756 2.423319 1.473500 4.930595 5.100283 0.000000 7.841873 2.800438 7.916835 6.407253 6.222271 3.831761 5.014505 7.449640 5.558552 7.839173 6.893081 7.568310 6.648008 4.422027 5.776081 2.494529 1.524045 6.611739 0.000000 3.854829 8.358372 1.466225 2.715958 5.624081 6.097730 6.469255 6.510013 6.964813 7.081791 7.741074 7.761932 4.204604 4.832802 3.720607 7.343368 7.476891 2.419941 8.972394 0.000000 4.835532 8.771185 2.442386 3.113219 6.381377 6.571293 7.018814 7.285761 7.237318 7.584865 8.081360 8.649149 5.029602 5.304606 4.379230 7.744558 7.796832 3.089715 9.227470 1.514259 0.000000 4.391130 2.353785 5.985183 6.028157 2.124635 2.138449 1.131680 2.734746 2.207241 3.280442 2.767809 2.690344 3.400751 3.340262 3.815580 2.606029 4.060816 5.285789 4.950402 7.435908 8.076873 0.000000 2.244377 6.020135 4.763140 6.177754 2.124221 4.601535 3.434867 1.129365 3.940256 2.187010 3.517511 2.171593 2.528456 4.776420 3.997520 5.847076 7.064957 4.998258 8.317767 6.070527 6.952902 3.768521 0.000000 5.354822 2.704448 6.405565 6.318533 3.451721 2.726793 2.186406 3.987626 1.107336 3.498693 2.181242 4.538527 4.334253 3.776479 4.403277 2.982036 4.286527 5.694460 4.980550 7.765822 7.936544 2.541691 4.998525 0.000000 4.079920 3.932733 4.949172 5.235628 2.792056 2.759673 2.196229 3.408871 1.106202 2.857725 2.181672 4.504352 3.205489 3.197535 3.342373 3.701254 4.834655 4.464467 5.898108 6.265229 6.369830 3.132222 4.145699 1.772408 0.000000 3.332622 5.889205 5.154741 6.442093 2.825045 4.621857 3.403737 2.172020 2.863469 1.109045 2.172754 3.489298 3.241959 4.903428 4.332575 5.805346 7.086327 5.324995 8.241934 6.433963 6.814440 4.036341 2.403587 3.872580 2.738574 0.000000 4.417332 6.121011 6.622009 7.853370 3.449646 5.372403 3.904148 2.178854 3.494889 1.106074 2.175215 2.733901 4.334425 5.977752 5.567942 6.341763 7.773565 6.728737 8.766550 7.947761 8.476488 4.056261 2.578857 4.331261 3.870910 1.766025 0.000000 5.321151 4.115088 7.191697 7.725875 3.385815 4.179069 2.811776 2.907475 2.176663 2.177235 1.108161 2.983060 4.652236 5.242712 5.426752 4.666160 6.161534 6.818376 6.858736 8.626420 9.053590 2.606960 3.947918 2.474299 3.092339 3.085904 2.467228 0.000000 5.364063 5.012329 6.913822 7.594097 3.910993 4.662193 3.473023 3.517808 2.171839 2.173075 1.107378 4.211107 4.800448 5.446627 5.481743 5.331565 6.708089 6.683572 7.494573 8.245626 8.414805 3.796771 4.330241 2.533272 2.478956 2.457315 2.533207 1.766704 0.000000 4.569311 6.017545 7.064109 8.139102 3.436659 5.475178 4.098433 2.173554 4.597157 2.882479 3.733526 1.096115 4.510823 6.164467 5.815835 6.294947 7.678924 7.054175 8.626034 8.421491 9.327550 3.726064 2.458839 5.366407 5.291512 3.781856 2.621732 3.440960 4.581539 0.000000 4.754343 4.344070 6.977797 7.589991 2.859518 4.220319 2.879228 2.200352 3.456568 2.796024 2.897613 1.095138 4.234987 5.198832 5.231630 4.782507 6.216486 6.639812 7.022009 8.423650 9.216167 2.193436 3.109423 3.998356 4.381946 3.854362 2.980292 2.343438 3.891714 1.765707 0.000000 3.970010 5.096517 6.268918 7.024302 2.670702 4.425669 3.355153 2.179279 4.405812 3.512933 4.134851 1.098612 3.702489 5.047240 4.806214 5.203004 6.438881 6.052707 7.438443 7.635164 8.660795 2.902162 2.555265 5.139767 5.111539 4.328417 3.781508 3.916092 5.188961 1.767509 1.767960 0.000000 4.526773 3.920137 3.947448 2.490624 3.910689 2.143461 3.500969 5.402640 4.239803 5.959528 5.662114 6.191454 3.489792 1.105850 2.141215 2.733789 2.536106 2.616507 4.019810 4.957226 5.280032 4.243901 5.860995 4.450922 3.986498 5.921872 7.050933 6.191611 6.335317 7.244541 6.215563 6.057988 0.000000 6.374219 3.191664 6.005242 4.391332 5.194806 2.770402 4.225475 6.596667 4.727538 6.966797 6.234303 7.124337 5.223260 2.764125 4.078147 2.173016 1.112185 4.683132 2.168031 6.968336 7.106121 4.646502 7.302564 4.430751 4.696906 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85922 0.97147 0.83933 1.18745 1.19413 1.03349 0.30014 0.33132 0.35184 1.13243 0.85923 0.97183 0.84249 1.13518 1.27799 1.00198 0.24335 0.37012 0.35971 1.13236 0.85924 0.95268 0.88686 0.98589 1.20527 1.24777 0.14212 0.35187 0.46155 1.13242 0.85926 0.96748 0.84015 1.29530 1.07818 1.04537 0.43567 0.22285 0.38374 1.15928 0.83092 0.81767 0.77528 0.94126 0.95044 1.15913 0.02585 0.14170 0.40086 1.15926 0.83091 0.82262 0.76416 0.97339 0.95551 1.13394 0.03618 0.11383 0.42520 1.17444 0.81405 0.73686 0.61210 0.88829 0.73468 0.91822 0.08832 -0.01825 0.11463 1.17437 0.81411 0.73016 0.58799 0.94372 0.74651 0.88998 0.09535 0.04844 0.04235 1.17427 0.81419 0.72507 0.61164 0.93212 0.88156 0.85899 0.19876 0.08808 0.10021 1.17427 0.81423 0.72338 0.62501 0.89844 0.90125 0.86982 0.15667 0.15198 0.08679 1.17426 0.81424 0.72166 0.63136 0.89689 0.85799 0.91401 0.14199 0.06906 0.20557 1.17420 0.81430 0.72519 0.69277 0.89931 0.92789 0.90245 0.16834 0.24355 0.19895 1.17442 0.81384 0.78679 0.21269 0.84836 0.90527 0.78025 0.06950 0.08391 0.15729 1.17440 0.81388 0.76277 0.52611 0.85290 0.97539 0.75517 0.02923 0.10887 0.20304 1.17418 0.81385 0.73971 0.48753 0.90431 0.90200 0.85826 -0.02052 -0.06018 0.22979 1.17454 0.81403 0.79647 0.23946 0.83806 0.92367 0.73054 0.03362 0.03838 0.15243 1.17420 0.81421 0.72247 0.65112 0.91721 0.85462 0.92841 0.12755 0.11165 0.20409 1.17447 0.81380 0.80138 0.20016 0.89195 0.85522 0.76028 0.05627 0.08340 0.16011 1.17420 0.81435 0.72352 0.69368 0.87574 0.91232 0.93664 0.13297 0.19206 0.23375 1.17442 0.81418 0.75305 0.59126 0.68924 0.96513 0.93270 0.06634 0.17249 0.09761 1.17419 0.81438 0.72785 0.66958 0.92902 0.93886 0.86741 0.22259 0.23064 0.11974 0.50225 0.23798 0.50021 0.23415 0.51153 0.24793 0.51193 0.27301 0.51295 0.26068 0.51339 0.28335 0.51392 0.27812 0.51384 0.26328 0.51326 0.25739 0.51731 0.26844 0.51086 0.24671 0.50401 0.21827 0.50686 0.25641 0.50380 0.24198 0.51306 0.26319 0.51114 0.26020 0.50959 0.25181 0.51402 0.26044 0.51215 0.26581 0.51159 0.26769 0.50880 0.23355 0.51063 0.26021 -1.8919 0.4464 1.5919 2.5126 -127.8689 -117.3462 -123.1298 1.0199 3.3737 -1.9310 -5.0873 5.4355 -0.3482 1.0199 3.3737 -1.9310 120.6764 20.7192 -0.7691 -57.5228 11.2887 5.5341 -2.8247 10.4495 -0.3350 -5.6093 -4885.3311 -3342.4814 -675.8289 0.8809 -16.9572 -163.0855 -116.8264 -50.4571 -139.5140 -1465.5108 -955.3035 -682.7514 -57.2202 -5.1334 -16.3311 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 0 0 0 272.1714999999998 AuxInfo=1/0/N:19,21,12,17,20,11,10,9,14,8,15,7,16,13,18,6,5,2,1,4,3/CRV:9.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:43O1O1OO1NNCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s7;s8;s9s10;s8;s1s5;s6;s13s14;s2s6;s16;s3s4s15;s17;s3;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232324 0.000000 2.783677 7.132814 0.000000 4.309987 6.272641 2.330214 0.000000 2.332825 4.093544 4.308066 4.861305 0.000000 4.159092 2.319296 4.815130 4.160110 2.439698 0.000000 3.689689 2.726046 5.105812 5.101065 1.477334 1.490612 0.000000 2.791193 4.983755 5.295135 6.229551 1.497040 3.789254 2.486416 0.000000 4.377696 3.294408 5.607717 5.776158 2.486717 2.533169 1.549684 3.010297 0.000000 3.652793 5.324724 5.834714 6.862546 2.472306 4.336879 2.921564 1.557784 2.569075 0.000000 4.658680 4.354294 6.419944 7.003125 2.909082 3.865773 2.514401 2.590302 1.551308 1.550868 0.000000 4.026413 4.942185 6.578200 7.274799 2.522248 4.344990 3.085633 1.543255 3.821037 2.601825 3.262474 0.000000 1.268528 5.010054 2.926143 3.790865 1.410683 2.894855 2.546291 2.492708 3.374052 3.346771 3.969786 3.696897 0.000000 3.661862 3.604409 3.624560 2.777565 2.770909 1.384910 2.476251 4.262561 3.366183 4.882970 4.697459 5.089068 2.490499 0.000000 2.449498 4.748534 2.405202 2.426473 2.441800 2.430612 2.873782 3.821879 3.684045 4.509081 4.739155 4.902523 1.495770 1.378182 0.000000 5.557484 1.262330 6.094054 5.050933 3.700026 1.425292 2.485981 4.891294 3.277684 5.365885 4.597374 5.128054 4.301926 2.482565 3.748692 0.000000 6.434625 2.460854 6.397011 4.825299 4.922460 2.525521 3.883964 6.244236 4.631108 6.780023 6.047062 6.524995 5.211082 2.914753 4.281552 1.529104 0.000000 3.077261 6.015784 1.382625 1.265414 3.856592 3.732816 4.346972 5.126709 5.004969 5.755062 6.068047 6.272202 2.648699 2.418423 1.490965 4.895392 5.058645 0.000000 7.880620 2.822960 7.933445 6.282938 6.194858 3.855323 5.024677 7.393869 5.661137 7.880507 6.981262 7.452304 6.649272 4.439072 5.805158 2.541995 1.539191 6.588229 0.000000 4.150608 8.439456 1.496212 2.754813 5.802409 6.141879 6.561075 6.764206 7.011508 7.263708 7.851552 8.043649 4.415598 4.854577 3.783763 7.331088 7.419602 2.446902 8.927826 0.000000 5.124360 8.887680 2.489865 3.329058 6.547064 6.667462 7.110046 7.512214 7.266427 7.730999 8.154157 8.899114 5.250701 5.408458 4.507879 7.788963 7.819692 3.227478 9.291885 1.531697 0.000000 4.430624 2.333757 6.083260 5.993376 2.110068 2.084961 1.104092 2.685958 2.162888 3.233562 2.723133 2.683922 3.383923 3.295933 3.813010 2.544615 4.037684 5.295360 4.920264 7.543910 8.168988 0.000000 2.234667 5.953997 4.965108 6.238180 2.072671 4.511062 3.383355 1.103741 3.930940 2.180075 3.514691 2.166179 2.472655 4.701416 3.957420 5.725766 6.973577 5.053587 8.209656 6.361429 7.211844 3.691374 0.000000 5.415232 2.798042 6.420838 6.269297 3.436861 2.764776 2.183286 3.996842 1.104701 3.524942 2.197161 4.565776 4.334561 3.773225 4.401170 3.019299 4.314754 5.673905 5.118884 7.771464 7.927617 2.490368 4.977293 0.000000 4.112657 4.039615 4.922263 5.207006 2.753584 2.802472 2.182619 3.424814 1.107541 2.881628 2.200421 4.543688 3.180733 3.192633 3.308473 3.735822 4.869970 4.424780 6.043167 6.248041 6.346705 3.079756 4.127187 1.795595 0.000000 3.297929 5.923757 5.219141 6.485508 2.760622 4.606813 3.375263 2.170706 2.873690 1.107396 2.183707 3.516246 3.175435 4.872303 4.284757 5.776258 7.077806 5.333075 8.294667 6.570160 6.924464 3.966277 2.388848 3.891758 2.746105 0.000000 4.418812 6.136491 6.758552 7.917970 3.432540 5.364452 3.905997 2.189711 3.524291 1.106728 2.192495 2.774393 4.308153 5.963986 5.561010 6.314729 7.770721 6.779621 8.797024 8.156966 8.638677 4.015383 2.588607 4.359755 3.898332 1.781756 0.000000 5.366020 4.118587 7.287488 7.723790 3.379240 4.169626 2.811418 2.918520 2.179866 2.194230 1.108414 3.029941 4.642835 5.220505 5.424462 4.641595 6.151926 6.837495 6.895937 8.750428 9.134908 2.562332 3.941966 2.468202 3.101097 3.099110 2.492395 0.000000 5.392384 5.096483 6.955305 7.611831 3.891735 4.701179 3.481003 3.537497 2.187888 2.187604 1.105732 4.262558 4.784911 5.455432 5.475755 5.368136 6.754116 6.692101 7.641134 8.316344 8.440495 3.754606 4.331709 2.565655 2.506760 2.478731 2.550196 1.772748 0.000000 4.609183 5.944461 7.300309 8.210990 3.461873 5.421996 4.104067 2.174492 4.620863 2.883509 3.745948 1.104808 4.516467 6.132734 5.835407 6.203864 7.619372 7.146362 8.515070 8.735608 9.593469 3.712297 2.470733 5.371009 5.307842 3.782056 2.618438 3.452993 4.590111 0.000000 4.821392 4.248147 7.176683 7.610059 2.897035 4.160295 2.900212 2.226785 3.520934 2.871529 2.982402 1.105283 4.250793 5.157762 5.251736 4.677283 6.135767 6.704723 6.892313 8.665785 9.431173 2.182267 3.113995 4.035053 4.440138 3.915449 3.061686 2.424382 3.979706 1.780073 0.000000 4.009019 5.056153 6.504080 7.076388 2.735293 4.388058 3.408813 2.187255 4.480719 3.549406 4.205461 1.103825 3.720014 5.024711 4.838974 5.130654 6.392424 6.142267 7.312718 7.925972 8.928840 2.968652 2.519216 5.198555 5.163480 4.338996 3.811689 3.990881 5.254968 1.787818 1.790015 0.000000 4.555712 3.959679 3.914946 2.381333 3.861575 2.130989 3.457913 5.354649 4.227725 5.941225 5.654899 6.136050 3.476260 1.092877 2.130059 2.713432 2.530841 2.559883 4.049493 4.892826 5.335887 4.190337 5.771706 4.443973 3.979852 5.887549 7.030236 6.161116 6.344219 7.194899 6.153069 6.011337 0.000000 6.522283 3.157357 6.092174 4.398374 5.214332 2.813980 4.206554 6.593692 4.693094 6.971852 6.208145 7.095826 5.314150 2.868624 4.196745 2.162656 1.109239 4.761581 2.182465 7.000796 7.207745 4.594729 7.280549 4.358259 4.696470 7.114473 8.013120 6.472295 6.788560 8.181273 6.762654 7.055698 2.238179 0.000000 6.192703 3.193293 6.047168 4.355823 4.947558 2.770372 4.185273 6.325063 5.188950 7.076457 6.562740 6.586311 5.054222 2.814274 4.057911 2.166022 1.107681 4.686609 2.186140 6.996862 7.558081 4.361113 6.925071 5.070728 5.382758 7.345582 8.074414 6.699388 7.361875 7.689712 6.337622 6.282754 2.316859 1.771180 0.000000 8.571240 3.915706 8.325392 6.449548 7.064297 4.688580 5.971284 8.335104 6.611702 8.853973 7.988984 8.445606 7.367846 5.028400 6.372271 3.495618 2.179989 6.950217 1.104073 9.175857 9.495478 5.946963 9.094564 6.086736 6.886403 9.202420 9.802892 7.959396 8.627073 9.522182 7.936547 8.248356 4.426846 2.505613 2.517581 0.000000 8.308504 2.750912 8.431833 6.891926 6.479125 4.162711 5.160993 7.586875 5.515164 7.869720 6.792763 7.657766 7.047138 4.901921 6.272890 2.798431 2.192050 7.126932 1.102642 9.464911 9.702745 5.031228 8.485193 4.788680 5.925180 8.299554 8.749525 6.665166 7.330423 8.682191 6.991352 7.664867 4.598039 2.552178 3.107659 1.793356 0.000000 8.061363 2.810773 8.402437 6.862922 6.279405 4.144023 5.158562 7.369924 5.959117 7.979486 7.136583 7.204817 6.862626 4.875684 6.186586 2.813097 2.191499 7.078981 1.102841 9.462547 9.966337 4.836067 8.196044 5.462281 6.496620 8.513989 8.823680 6.905799 7.882764 8.237847 6.599461 6.974577 4.637634 3.105095 2.548199 1.792333 1.776418 0.000000 4.181418 9.166693 2.049906 3.744347 6.150217 6.848532 7.096599 6.921915 7.562436 7.451365 8.228993 8.193388 4.743982 5.630529 4.425137 8.109577 8.307587 3.260071 9.828350 1.101379 2.197289 8.045560 6.354903 8.413135 6.828002 6.718516 8.245276 9.130579 8.692506 8.775794 8.925911 8.058188 5.797740 7.963643 7.855192 10.121798 10.379006 10.297430 0.000000 4.707452 8.511622 2.126377 2.435447 6.207272 6.267731 6.886770 7.289763 7.499708 7.936661 8.455738 8.452618 4.848639 4.915797 4.016702 7.338229 7.230267 2.569999 8.689963 1.103978 2.189982 7.811972 6.933003 8.191680 6.811915 7.345145 8.867130 9.286075 9.000322 9.210555 9.040520 8.213421 4.767698 6.833117 6.680347 8.829239 9.322516 9.209187 1.811917 0.000000 6.081534 9.938960 3.443436 4.145309 7.616632 7.726659 8.205475 8.557898 8.370027 8.788178 9.245235 9.938162 6.293561 6.438047 5.555175 8.815128 8.754218 4.206231 10.200048 2.170259 1.106038 9.257637 8.200272 9.020084 7.440545 7.955108 9.668648 10.233070 9.509270 10.609793 10.501028 9.934549 6.287176 8.112821 8.444604 10.328349 10.636608 10.891082 2.534546 2.558630 0.000000 5.445137 8.354099 2.806296 2.867322 6.508309 6.236083 6.848379 7.613271 6.965901 7.796497 8.013492 8.966837 5.310684 4.971537 4.321338 7.227332 7.121801 3.062939 8.541550 2.182442 1.102819 7.908786 7.468169 7.498043 6.039434 7.055807 8.774016 8.967947 8.288827 9.746547 9.381861 9.010396 4.730092 6.412372 6.918269 8.682446 8.919909 9.289825 3.110205 2.510444 1.789816 0.000000 4.955890 8.952060 2.712795 4.001128 6.394410 6.753764 6.991466 7.205326 6.956706 7.237023 7.700404 8.669284 5.161292 5.617877 4.646343 7.943428 8.152724 3.615127 9.636669 2.182097 1.103677 8.074017 6.886946 7.660439 5.977211 6.335579 8.083671 8.734946 7.877122 9.285893 9.212252 8.821649 5.709173 7.542858 8.005838 9.937483 9.952854 10.310981 2.550859 3.105270 1.789997 1.797263 0.000000 0.3461733 0.2313619 0.1559116 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12763 LenP2D= 40151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.14D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.386960601257 -993.455874601759 -0.068914000503 -993.461442180347 -0.005567578588 -991.570726343123 1.890715837224 -993.800617237537 -2.229890894414 -993.634044693077 0.166572544460 -993.866810938798 -0.232766245721 -993.933548397782 -0.066737458983 -993.940681477654 -0.007133079872 -993.941985470924 -0.001303993270 -993.942040159318 -0.000054688394 -993.942054032304 -0.000013872986 -993.942164819534 -0.000110787230 -993.942162468280 0.000002351254 -993.942165660264 -0.000003191984 -993.942165669085 -0.000000008821 -993.942165751779 -0.000000082694 -993.942165758108 -0.000000006329 -993.942165759209 -0.000000001101 -993.942165759297 -0.000000000088 -993.942165759288 0.000000000009 -993.942165759 21 9.899683855384e+02 -5.907159385127e+03 2.129945356971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.44339185e-01 1.75639202e-01 6.26316505e-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 41 42 43 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054072816 -0.045863830 -0.020369241 -0.071902208 -0.024715436 0.001695864 0.000669230 -0.014375686 0.000101991 0.007855828 0.067336611 0.005935098 -0.002137722 0.004211619 0.009096013 0.005472602 0.002718969 -0.007543976 -0.004226091 0.007133023 -0.004961370 0.010993457 -0.001426070 -0.008530792 -0.006804960 0.003086382 0.003509890 0.007943000 -0.006029502 0.003459738 -0.006406634 -0.004785832 0.005895684 -0.001510698 -0.000293372 -0.006196305 -0.058223291 0.024950770 0.010572718 -0.016938071 0.007777065 0.001856908 0.007763288 -0.004485736 0.000887067 0.072523246 0.005613852 -0.001575420 0.006177470 0.010553600 -0.001270934 -0.012267042 -0.041276149 -0.004895509 -0.008368564 0.004063927 0.000064095 0.004441758 -0.007464964 -0.006754827 0.001232022 0.006177689 0.008843244 0.011062731 0.003807180 0.011847261 -0.011552611 0.010204177 0.005351420 -0.000158330 -0.000300745 -0.002590810 0.003261775 0.000509171 -0.002919865 -0.000145527 0.001756070 -0.000447939 -0.000596084 -0.000621460 -0.001454641 -0.000478527 0.001287689 -0.000198831 -0.000023173 -0.000190770 -0.000618825 -0.000028758 -0.005938048 0.000184638 -0.006207916 0.001043060 0.002296679 0.002012809 0.002133091 -0.002634512 -0.000049866 -0.008285458 -0.001842335 -0.001900248 -0.002082254 -0.002124996 -0.000220240 -0.002594865 0.003234743 0.002152731 0.004582180 -0.000362264 -0.000601711 -0.001265225 0.003340511 -0.000684083 -0.001294065 -0.001938810 0.005289482 0.005957004 0.001426360 0.002820101 0.001137104 0.000637286 0.006570255 0.000526394 -0.000644669 -0.000628708 0.001964627 -0.001158480 -0.000253536 -0.005241786 0.000798145 0.072523246 0.015262455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.962492096430 -993.962564033426 -0.000071936996 -993.962563739754 0.000000293672 -993.962564319414 -0.000000579660 -993.962564498773 -0.000000179360 -993.962564527936 -0.000000029162 -993.962564528364 -0.000000000428 -993.962564528472 -0.000000000108 -993.962564528513 -0.000000000041 -993.962564529 9 9.891978722580e+02 -5.875629592421e+03 2.114515133250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O 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 -18.796559 -18.768925 -18.749261 -18.729289 -14.078982 -14.031389 -10.030258 -10.027057 -10.004498 -9.991929 -9.976459 -9.949088 -9.939982 -9.935307 -9.930400 -9.909263 -9.906947 -9.901220 -9.897227 -9.892757 -9.889105 -1.000265 -0.985974 -0.947445 -0.920149 -0.910788 -0.852994 -0.755147 -0.732395 -0.725239 -0.709269 -0.694439 -0.653580 -0.628211 -0.614122 -0.598659 -0.582228 -0.570226 -0.554102 -0.509914 -0.505282 -0.493917 -0.472150 -0.459238 -0.445960 -0.441453 -0.426001 -0.423066 -0.413001 -0.408904 -0.402362 -0.398977 -0.391962 -0.385222 -0.380995 -0.373289 -0.359828 -0.357738 -0.351598 -0.350008 -0.346441 -0.340647 -0.334522 -0.330229 -0.328525 -0.324217 -0.319161 -0.314957 -0.307306 -0.302123 -0.296874 -0.285989 -0.282452 -0.247428 -0.235412 -0.225564 -0.220341 -0.203189 -0.195814 -0.103163 -0.041453 -0.035713 0.051058 0.062774 0.065543 0.068082 0.077259 0.084951 0.093378 0.098311 0.102256 0.103694 0.108306 0.111364 0.114165 0.119482 0.126790 0.138513 0.140606 0.146594 0.149644 0.154759 0.160535 0.162221 0.165260 0.168432 0.174852 0.175630 0.177262 0.179372 0.182322 0.185200 0.189138 0.195611 0.200346 0.205615 0.209688 0.213163 0.217938 0.228810 0.231319 0.238897 0.249294 0.255152 0.256888 0.262542 0.265217 0.268645 0.275899 0.279090 0.286467 0.292581 0.299511 0.305273 0.308364 0.313449 0.323367 0.330516 0.333393 0.338166 0.350136 0.353773 0.359573 0.375566 0.382511 0.389209 0.396016 0.403008 0.409718 0.412543 0.418267 0.429725 0.438416 0.443220 0.447471 0.450973 0.466362 0.475324 0.482785 0.489020 0.492634 0.502421 0.513113 0.517018 0.548873 0.553539 0.563746 0.576717 0.586714 0.590575 0.615548 0.651107 0.657933 0.678460 0.709801 0.728627 0.741911 0.742932 0.766445 0.771176 0.789770 0.812718 0.818414 0.826127 0.840778 0.860257 0.873500 0.877547 0.885778 0.898124 0.904175 0.921278 0.932038 0.947436 0.955086 0.965971 1.010963 1.016250 1.024746 1.030890 1.047809 1.056709 1.064650 1.068845 1.079311 1.083634 1.088788 1.092950 1.100237 1.105946 1.112417 1.124194 1.132930 1.144005 1.155972 1.167426 1.213198 1.225116 1.245821 1.258623 1.270731 1.283318 1.317066 1.326072 1.362781 1.403749 1.461775 1.517254 1.564452 1.673421 1.687562 1.736673 1.775466 22.320741 22.410885 22.481366 22.497241 22.555483 22.566633 22.569323 22.585639 22.600539 22.618774 22.640020 22.644549 22.661728 22.668624 22.730163 31.506943 31.540532 41.523181 41.532292 41.568107 41.579367 29.115174 29.117011 29.117378 29.117205 22.043946 22.045504 15.957529 15.956280 15.956412 15.958929 15.953214 15.959543 15.959282 15.952315 15.956283 15.956822 15.958246 15.957617 15.957165 15.956508 15.956872 2.468727 2.392032 2.342590 2.740601 2.268998 2.040728 1.694167 1.466828 1.519804 1.490732 1.543612 1.517446 1.772094 1.451327 1.572989 1.584113 1.488798 1.400985 1.514522 1.501130 1.594723 1.419845 1.509408 1.125727 1.356322 1.148617 1.210858 1.484875 1.404820 1.207092 1.515261 1.361225 1.868835 1.800045 1.376827 1.371060 1.347458 1.316345 1.306194 1.660865 1.309252 1.499708 1.388340 1.408950 1.224207 1.375942 1.281293 1.565752 1.497123 1.248149 1.818781 1.446579 2.337395 2.369779 2.364781 2.037650 2.110722 2.246672 1.906257 2.137693 2.279478 2.090238 1.318701 1.857024 1.770553 1.428450 1.318921 1.248091 1.413554 1.131144 1.499071 1.175567 1.448233 1.545854 1.388965 1.236634 1.565028 1.292912 1.453928 1.716054 1.429915 0.944133 1.217328 1.411064 1.251788 1.148197 1.305131 1.302845 1.159438 1.357936 1.497402 1.374201 1.624772 1.443209 1.763363 1.466591 1.728262 1.460472 1.702067 1.429403 1.282254 1.582153 1.259783 1.517278 1.720620 1.788355 1.530493 1.455480 1.551845 1.588302 1.665751 1.508218 1.785461 1.682705 1.731209 1.547827 1.541298 1.479190 2.267130 1.975914 1.865024 1.995343 2.050617 2.390218 2.115896 2.033912 2.167362 2.621690 2.332408 1.846483 2.774387 2.368865 2.053395 2.004976 2.296674 2.237044 1.623500 2.223076 2.521620 1.991546 1.893246 2.403930 2.916437 2.722444 2.127486 2.000357 2.065823 1.985887 2.244130 2.264452 2.299519 2.278478 2.264821 2.097242 2.519025 2.537793 2.372031 2.491766 2.593106 2.592401 2.569713 2.581677 2.732310 2.640726 2.767376 2.874645 2.733580 2.988328 2.922623 2.936456 2.952512 2.782779 2.966407 2.866407 2.895621 2.830268 2.948926 2.828014 2.906153 2.850747 2.806605 2.783668 2.647499 2.703399 2.650967 2.644082 2.655671 2.697512 2.697680 2.715776 2.714207 2.771317 2.860504 2.722528 2.818714 2.886955 2.836295 2.884383 2.899270 3.026267 2.971665 2.985934 2.942060 3.098121 2.917122 3.148411 3.883679 3.981263 5.058929 5.021692 5.216853 5.343269 57.407403 57.405934 57.418709 57.406596 57.412119 57.404834 57.399864 57.404712 57.394340 57.381504 57.382592 57.386064 57.386800 57.374069 57.401639 80.073632 80.072241 105.848878 105.844591 105.840221 105.843159 9.891978722580D+02 PT5674.400S 2017-11-25T04:23:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.200813 -0.194313 -0.225619 -0.260440 -0.202378 -0.214996 -0.063351 -0.072976 -0.384885 -0.401838 -0.427040 -0.746947 0.167662 -0.201767 -0.028930 0.258808 -0.505533 0.202952 -0.689228 -0.256414 -0.694271 0.259771 0.265644 0.240542 0.215056 0.226376 0.203262 0.207968 0.222878 0.229351 0.214252 0.242423 0.277717 0.236728 0.254224 0.223745 0.228661 0.238604 0.225540 0.222042 0.220725 0.257657 0.229153 0.00000 -14.03139 -10.03026 -10.02706 -10.00450 -9.99193 -9.97646 -9.94909 -9.93998 -9.93531 -9.93040 -9.90926 -9.90695 -9.90122 -9.89723 -9.89276 -9.88910 -1.00027 -0.98597 -0.94745 -0.92015 -0.91079 -0.85299 -0.75515 -0.73239 -0.72524 -0.70927 -0.69444 -0.65358 -0.62821 -0.61412 -0.59866 -0.58223 -0.57023 -0.55410 -0.50991 -0.50528 -0.49392 -0.47215 -0.45924 -0.44596 -0.44145 -0.42600 -0.42307 -0.41300 -0.40890 -0.40236 -0.39898 -0.39196 -0.38522 -0.38100 -0.37329 -0.35983 -0.35774 -0.35160 -0.35001 -0.34644 -0.34065 -0.33452 -0.33023 -0.32852 -0.32422 -0.31916 -0.31496 -0.30731 -0.30212 -0.29687 -0.28599 -0.28245 -0.24743 -0.23541 -0.22556 -0.22034 -0.20319 -0.19581 -0.10316 -0.04145 -0.03571 0.05106 0.06277 0.06554 0.06808 0.07726 0.08495 0.09338 0.09831 0.10226 0.10369 0.10831 0.11136 0.11417 0.11948 0.12679 0.13851 0.14061 0.14659 0.14964 0.15476 0.16054 0.16222 0.16526 0.16843 0.17485 0.17563 0.17726 0.17937 0.18232 0.18520 0.18914 0.19561 0.20035 0.20561 0.20969 0.21316 0.21794 0.22881 0.23132 0.23890 0.24929 0.25515 0.25689 0.26254 0.26522 0.26865 0.27590 0.27909 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0.27522 0.50874 0.25205 0.50797 0.19148 0.50728 0.25209 0.50779 0.24041 0.51017 0.27291 0.50871 0.25823 0.50887 0.25922 0.51550 0.25492 0.51036 0.25831 0.50735 0.27655 0.50866 0.24463 0.50848 0.26182 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 41 42 43 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.245335 -0.238720 -0.230631 -0.292165 -0.189972 -0.179559 -0.060359 -0.075896 -0.378443 -0.404224 -0.417591 -0.731053 0.152833 -0.216108 0.013702 0.249652 -0.506219 0.196145 -0.675485 -0.258698 -0.671035 0.270417 0.272502 0.237576 0.210244 0.228908 0.202600 0.206756 0.223623 0.226953 0.212090 0.239214 0.300554 0.240623 0.251797 0.216916 0.233057 0.231901 0.229579 0.231327 0.216104 0.246716 0.229703 0.00000 -5.92100427e-01 1.28525764e-01 7.47200040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5050 0.3267 1.8992 2.4451 -127.3115 -118.4854 -123.8409 4.3909 4.9494 -2.0580 -4.0989 4.7272 -0.6283 4.3909 4.9494 -2.0580 146.5227 20.7968 2.7077 -56.9994 16.4812 9.5418 -4.0374 11.8483 3.2449 -6.2874 -4868.9523 -3388.6805 -721.4409 9.9617 -22.8695 -189.4492 -107.8526 -70.2678 -132.3344 -1480.3648 -977.9790 -696.3797 -55.1606 -3.7681 -29.6494 0 -993.9625645 7.582E-9 1.893E-5 -3.0473994,3.5145435,-0.4671441,3.2645539,3.6797721,-1.5301066 C01 [X(C15H22N2O4)] -0.5921004 0.1285258 0.7472 @ 0.000016206 0.000013965 0.000002146 0.000005304 0.000018360 0.000003055 -0.000012261 0.000035933 0.000025924 -0.000009154 -0.000086098 -0.000001096 0.000011263 0.000000388 -0.000000812 -0.000033158 0.000028499 0.000010481 -0.000004733 -0.000031704 0.000006885 -0.000027124 -0.000026907 -0.000017535 0.000005389 0.000007269 -0.000006760 -0.000005414 0.000018832 0.000004746 0.000017408 -0.000001759 -0.000007182 0.000032453 0.000010246 0.000037480 -0.000052878 -0.000033244 -0.000010334 0.000070168 0.000000500 -0.000003954 -0.000020574 0.000040152 0.000013488 0.000000385 -0.000011737 -0.000033173 -0.000019949 -0.000040938 0.000014737 0.000053417 0.000050371 -0.000019744 0.000027970 -0.000006913 -0.000005162 -0.000002776 -0.000002137 -0.000014671 0.000026579 -0.000021110 -0.000041989 0.000001247 -0.000001455 0.000000214 0.000002956 0.000005975 0.000000877 0.000004246 -0.000002229 0.000002479 -0.000003259 0.000002390 0.000001527 0.000003190 -0.000005853 -0.000000034 0.000001387 -0.000002291 0.000005959 -0.000002426 -0.000000578 0.000001830 -0.000003410 -0.000003739 0.000004775 -0.000005213 -0.000003413 -0.000002549 -0.000004325 0.000007231 -0.000001996 -0.000008208 -0.000003649 -0.000003882 -0.000024237 0.000006812 0.000001236 0.000007990 0.000005671 -0.000002158 0.000012820 0.000007742 0.000002879 -0.000004210 0.000001028 -0.000002202 -0.000007947 0.000013961 0.000009154 -0.000010852 -0.000011096 0.000009540 -0.000013030 -0.000003975 -0.000003331 -0.000004375 0.000004049 -0.000000906 -0.000008536 0.000010900 0.000012757 -0.000007741 0.000006866 0.000004253 -0.000004589 0.000003684 0.000003046 272.1714999999998 AuxInfo=1/0/N:19,21,12,17,20,11,10,9,14,8,15,7,16,13,18,6,5,2,1,4,3/CRV:9.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:43O1O1OO1NNCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s7;s8;s9s10;s8;s1s5;s6;s13s14;s2s6;s16;s3s4s15;s17;s3;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000214585 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.1714999999998 0 1 AuxInfo=1/0/N:19,21,12,17,20,11,10,9,14,8,15,7,16,13,18,6,5,2,1,4,3/CRV:9.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:43O1O1OO1NNCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s7;s8;s9s10;s8;s1s5;s6;s13s14;s2s6;s16;s3s4s15;s17;s3;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29481.inp" -scrdir="/scratch/" chk=000214585-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214585 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000170 0.000058 0.051781 0.015280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.061268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.9540137646 254 592 254 79 79 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 43 43 43 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 0 0 0 272.1714999999998 AuxInfo=1/0/N:19,21,12,17,20,11,10,9,14,8,15,7,16,13,18,6,5,2,1,4,3/CRV:9.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:43O1O1OO1NNCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s7;s8;s9s10;s8;s1s5;s6;s13s14;s2s6;s16;s3s4s15;s17;s3;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232323 0.000000 2.783677 7.132813 0.000000 4.309988 6.272641 2.330215 0.000000 2.332825 4.093544 4.308067 4.861305 0.000000 4.159092 2.319296 4.815130 4.160110 2.439698 0.000000 3.689689 2.726046 5.105811 5.101064 1.477334 1.490612 0.000000 2.791192 4.983755 5.295135 6.229551 1.497041 3.789254 2.486416 0.000000 4.377696 3.294407 5.607717 5.776158 2.486717 2.533169 1.549683 3.010297 0.000000 3.652792 5.324725 5.834714 6.862546 2.472307 4.336879 2.921565 1.557784 2.569076 0.000000 4.658679 4.354294 6.419944 7.003125 2.909082 3.865773 2.514401 2.590302 1.551309 1.550869 0.000000 4.026412 4.942186 6.578200 7.274799 2.522248 4.344990 3.085634 1.543255 3.821038 2.601825 3.262474 0.000000 1.268528 5.010054 2.926143 3.790866 1.410683 2.894856 2.546291 2.492708 3.374052 3.346770 3.969785 3.696897 0.000000 3.661862 3.604409 3.624559 2.777565 2.770908 1.384910 2.476251 4.262561 3.366183 4.882970 4.697458 5.089069 2.490499 0.000000 2.449498 4.748534 2.405202 2.426473 2.441800 2.430612 2.873782 3.821879 3.684045 4.509081 4.739155 4.902523 1.495770 1.378182 0.000000 5.557483 1.262330 6.094053 5.050933 3.700026 1.425291 2.485981 4.891294 3.277683 5.365886 4.597373 5.128054 4.301926 2.482565 3.748692 0.000000 6.434624 2.460854 6.397011 4.825299 4.922460 2.525520 3.883964 6.244236 4.631108 6.780023 6.047062 6.524995 5.211082 2.914753 4.281551 1.529104 0.000000 3.077261 6.015784 1.382625 1.265415 3.856592 3.732816 4.346971 5.126708 5.004969 5.755061 6.068047 6.272201 2.648699 2.418423 1.490965 4.895392 5.058645 0.000000 7.880620 2.822960 7.933445 6.282938 6.194858 3.855323 5.024678 7.393869 5.661137 7.880507 6.981261 7.452304 6.649273 4.439072 5.805158 2.541996 1.539191 6.588230 0.000000 4.150609 8.439456 1.496212 2.754813 5.802409 6.141879 6.561074 6.764206 7.011508 7.263708 7.851552 8.043649 4.415598 4.854577 3.783762 7.331088 7.419601 2.446902 8.927826 0.000000 5.124360 8.887679 2.489864 3.329058 6.547064 6.667462 7.110046 7.512214 7.266427 7.730998 8.154157 8.899113 5.250701 5.408457 4.507879 7.788963 7.819692 3.227478 9.291885 1.531697 0.000000 4.430624 2.333758 6.083259 5.993375 2.110067 2.084961 1.104092 2.685958 2.162888 3.233562 2.723132 2.683923 3.383922 3.295932 3.813010 2.544615 4.037684 5.295360 4.920264 7.543909 8.168987 0.000000 2.234666 5.953998 4.965108 6.238181 2.072672 4.511062 3.383355 1.103741 3.930940 2.180075 3.514692 2.166179 2.472655 4.701416 3.957420 5.725766 6.973576 5.053587 8.209656 6.361429 7.211844 3.691374 0.000000 5.415232 2.798043 6.420838 6.269298 3.436861 2.764777 2.183287 3.996842 1.104701 3.524942 2.197160 4.565776 4.334562 3.773225 4.401171 3.019299 4.314755 5.673905 5.118885 7.771465 7.927617 2.490368 4.977293 0.000000 4.112656 4.039615 4.922262 5.207006 2.753584 2.802473 2.182619 3.424813 1.107541 2.881628 2.200421 4.543688 3.180732 3.192633 3.308474 3.735822 4.869970 4.424780 6.043167 6.248041 6.346704 3.079755 4.127187 1.795596 0.000000 3.297928 5.923757 5.219141 6.485508 2.760623 4.606813 3.375263 2.170706 2.873691 1.107395 2.183707 3.516246 3.175434 4.872303 4.284757 5.776258 7.077806 5.333074 8.294667 6.570159 6.924463 3.966276 2.388849 3.891758 2.746104 0.000000 4.418811 6.136492 6.758552 7.917971 3.432541 5.364452 3.905997 2.189711 3.524291 1.106728 2.192496 2.774393 4.308153 5.963986 5.561011 6.314729 7.770721 6.779621 8.797024 8.156966 8.638677 4.015383 2.588607 4.359755 3.898331 1.781757 0.000000 5.366019 4.118587 7.287488 7.723790 3.379241 4.169626 2.811418 2.918520 2.179866 2.194230 1.108414 3.029941 4.642835 5.220504 5.424463 4.641595 6.151926 6.837494 6.895937 8.750428 9.134907 2.562332 3.941966 2.468201 3.101096 3.099110 2.492396 0.000000 5.392384 5.096484 6.955305 7.611831 3.891735 4.701180 3.481003 3.537497 2.187888 2.187604 1.105732 4.262559 4.784911 5.455432 5.475756 5.368137 6.754116 6.692100 7.641134 8.316343 8.440495 3.754606 4.331710 2.565655 2.506759 2.478730 2.550196 1.772748 0.000000 4.609183 5.944462 7.300309 8.210991 3.461873 5.421996 4.104068 2.174492 4.620864 2.883509 3.745948 1.104809 4.516467 6.132734 5.835408 6.203864 7.619372 7.146362 8.515071 8.735608 9.593469 3.712298 2.470734 5.371009 5.307842 3.782057 2.618439 3.452993 4.590112 0.000000 4.821392 4.248148 7.176684 7.610060 2.897036 4.160296 2.900212 2.226785 3.520934 2.871530 2.982402 1.105283 4.250793 5.157762 5.251737 4.677283 6.135767 6.704723 6.892313 8.665785 9.431174 2.182268 3.113995 4.035054 4.440138 3.915450 3.061686 2.424382 3.979707 1.780073 0.000000 4.009019 5.056154 6.504080 7.076388 2.735293 4.388059 3.408813 2.187255 4.480719 3.549406 4.205461 1.103825 3.720014 5.024712 4.838974 5.130654 6.392424 6.142267 7.312719 7.925972 8.928840 2.968653 2.519216 5.198555 5.163480 4.338997 3.811689 3.990881 5.254969 1.787818 1.790015 0.000000 4.555713 3.959679 3.914946 2.381333 3.861575 2.130989 3.457913 5.354649 4.227726 5.941225 5.654899 6.136051 3.476260 1.092877 2.130058 2.713432 2.530841 2.559883 4.049494 4.892826 5.335887 4.190337 5.771706 4.443974 3.979853 5.887549 7.030237 6.161117 6.344220 7.194900 6.153069 6.011338 0.000000 6.522283 3.157356 6.092174 4.398374 5.214331 2.813980 4.206553 6.593692 4.693093 6.971852 6.208144 7.095825 5.314150 2.868624 4.196744 2.162656 1.109239 4.761581 2.182465 7.000795 7.207745 4.594729 7.280548 4.358259 4.696470 7.114472 8.013120 6.472295 6.788560 8.181273 6.762654 7.055698 2.238179 0.000000 6.192703 3.193293 6.047168 4.355823 4.947558 2.770371 4.185273 6.325063 5.188949 7.076457 6.562739 6.586310 5.054222 2.814274 4.057910 2.166022 1.107681 4.686609 2.186141 6.996862 7.558081 4.361113 6.925071 5.070729 5.382759 7.345582 8.074414 6.699388 7.361875 7.689712 6.337622 6.282754 2.316859 1.771180 0.000000 8.571239 3.915705 8.325392 6.449548 7.064296 4.688579 5.971284 8.335104 6.611701 8.853973 7.988983 8.445606 7.367845 5.028400 6.372270 3.495617 2.179988 6.950217 1.104073 9.175857 9.495478 5.946963 9.094564 6.086736 6.886403 9.202420 9.802892 7.959395 8.627073 9.522182 7.936546 8.248357 4.426845 2.505613 2.517581 0.000000 8.308504 2.750912 8.431832 6.891926 6.479125 4.162711 5.160993 7.586876 5.515163 7.869720 6.792763 7.657767 7.047139 4.901921 6.272890 2.798432 2.192050 7.126932 1.102642 9.464910 9.702745 5.031228 8.485193 4.788680 5.925180 8.299554 8.749525 6.665166 7.330424 8.682192 6.991352 7.664868 4.598039 2.552178 3.107659 1.793356 0.000000 8.061363 2.810773 8.402437 6.862922 6.279404 4.144022 5.158562 7.369924 5.959117 7.979486 7.136583 7.204817 6.862626 4.875684 6.186586 2.813097 2.191499 7.078981 1.102842 9.462547 9.966337 4.836067 8.196044 5.462281 6.496620 8.513989 8.823680 6.905799 7.882764 8.237847 6.599461 6.974578 4.637635 3.105095 2.548199 1.792333 1.776418 0.000000 4.181418 9.166693 2.049906 3.744347 6.150217 6.848532 7.096598 6.921915 7.562436 7.451365 8.228993 8.193388 4.743982 5.630529 4.425137 8.109577 8.307586 3.260070 9.828350 1.101379 2.197289 8.045559 6.354903 8.413135 6.828002 6.718516 8.245276 9.130579 8.692506 8.775794 8.925912 8.058188 5.797740 7.963643 7.855191 10.121798 10.379006 10.297430 0.000000 4.707453 8.511622 2.126377 2.435448 6.207273 6.267731 6.886770 7.289763 7.499709 7.936661 8.455738 8.452618 4.848640 4.915798 4.016702 7.338230 7.230267 2.570000 8.689964 1.103978 2.189982 7.811972 6.933004 8.191680 6.811915 7.345145 8.867130 9.286075 9.000322 9.210556 9.040521 8.213422 4.767698 6.833117 6.680347 8.829240 9.322516 9.209188 1.811916 0.000000 6.081535 9.938960 3.443436 4.145309 7.616632 7.726659 8.205475 8.557898 8.370027 8.788178 9.245235 9.938163 6.293561 6.438047 5.555175 8.815128 8.754218 4.206231 10.200048 2.170259 1.106038 9.257636 8.200272 9.020085 7.440545 7.955108 9.668648 10.233070 9.509270 10.609793 10.501029 9.934549 6.287176 8.112820 8.444603 10.328348 10.636608 10.891082 2.534546 2.558630 0.000000 5.445137 8.354099 2.806296 2.867321 6.508309 6.236083 6.848379 7.613271 6.965901 7.796497 8.013492 8.966837 5.310684 4.971537 4.321338 7.227332 7.121800 3.062939 8.541549 2.182441 1.102820 7.908785 7.468169 7.498043 6.039434 7.055807 8.774016 8.967947 8.288827 9.746547 9.381862 9.010396 4.730092 6.412372 6.918269 8.682445 8.919909 9.289824 3.110205 2.510443 1.789816 0.000000 4.955890 8.952060 2.712795 4.001128 6.394410 6.753764 6.991465 7.205326 6.956706 7.237023 7.700403 8.669284 5.161292 5.617877 4.646343 7.943428 8.152723 3.615126 9.636669 2.182097 1.103676 8.074016 6.886946 7.660439 5.977211 6.335578 8.083671 8.734946 7.877121 9.285893 9.212253 8.821649 5.709173 7.542858 8.005838 9.937483 9.952854 10.310981 2.550860 3.105270 1.789997 1.797263 0.000000 C15H22N2O4 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 0 0 0 272.1714999999998 AuxInfo=1/0/N:19,21,12,17,20,11,10,9,14,8,15,7,16,13,18,6,5,2,1,4,3/CRV:9.3,11.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:43O1O1OO1NNCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s7;s8;s9s10;s8;s1s5;s6;s13s14;s2s6;s16;s3s4s15;s17;s3;s20;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s17;s17;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3461733 0.2313619 0.1559116 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= 14535 NPrTT= 73660 LenC2= 12763 LenP2D= 40151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.14D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -993.405014726936 -993.448924203962 -0.043909477026 -993.475005637972 -0.026081434010 -991.374637806066 2.100367831906 -993.774140222542 -2.399502416476 -993.639598699802 0.134541522740 -993.855636360351 -0.216037660549 -993.904877148453 -0.049240788102 -993.960831586440 -0.055954437987 -993.962397578996 -0.001565992556 -993.962590042147 -0.000192463151 -993.962617427782 -0.000027385635 -993.962621504689 -0.000004076907 -993.962523204101 0.000098300588 -993.962523479208 -0.000000275107 -993.962523494142 -0.000000014934 -993.962523615275 -0.000000121133 -993.962523652177 -0.000000036902 -993.962523653363 -0.000000001186 -993.962523653572 -0.000000000210 -993.962523653634 -0.000000000062 -993.962523653632 0.000000000002 -993.962523654 22 9.891979537718e+02 -5.875629734541e+03 2.114515243351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713489. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.83D+02 1.62D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 3.32D+02 4.24D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.61D-01 5.09D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.93D-04 1.61D-03. 76 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.28D-08 1.86D-05. 8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.48D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.02D-15 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.612 -15.172 206.205 -5.960 2.988 132.401 486.576 -66.904 359.217 -30.089 16.021 211.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4244.900S 2017-11-25T04:41:56.000+01:00 -18.79656 -18.76892 -18.74927 -18.72929 -14.07897 -14.03140 -10.03025 -10.02706 -10.00450 -9.99194 -9.97646 -9.94908 -9.93998 -9.93532 -9.93039 -9.90927 -9.90695 -9.90121 -9.89722 -9.89275 -9.88910 -1.00027 -0.98597 -0.94745 -0.92015 -0.91079 -0.85299 -0.75515 -0.73239 -0.72524 -0.70927 -0.69444 -0.65358 -0.62821 -0.61412 -0.59866 -0.58223 -0.57022 -0.55410 -0.50991 -0.50528 -0.49392 -0.47215 -0.45924 -0.44595 -0.44145 -0.42600 -0.42306 -0.41300 -0.40890 -0.40236 -0.39898 -0.39196 -0.38522 -0.38099 -0.37329 -0.35983 -0.35774 -0.35160 -0.35000 -0.34644 -0.34065 -0.33452 -0.33023 -0.32852 -0.32422 -0.31916 -0.31496 -0.30730 -0.30212 -0.29687 -0.28599 -0.28245 -0.24743 -0.23541 -0.22557 -0.22034 -0.20319 -0.19581 -0.10317 -0.04146 -0.03572 0.05105 0.06277 0.06554 0.06808 0.07725 0.08495 0.09338 0.09831 0.10226 0.10370 0.10831 0.11136 0.11417 0.11949 0.12679 0.13852 0.14061 0.14661 0.14965 0.15476 0.16051 0.16221 0.16526 0.16843 0.17485 0.17564 0.17727 0.17938 0.18232 0.18520 0.18914 0.19561 0.20035 0.20562 0.20969 0.21317 0.21794 0.22880 0.23133 0.23891 0.24931 0.25515 0.25689 0.26255 0.26521 0.26864 0.27589 0.27908 0.28647 0.29258 0.29951 0.30527 0.30837 0.31348 0.32338 0.33052 0.33338 0.33817 0.35013 0.35376 0.35957 0.37554 0.38253 0.38921 0.39604 0.40301 0.40972 0.41255 0.41827 0.42973 0.43841 0.44323 0.44745 0.45096 0.46636 0.47531 0.48280 0.48902 0.49261 0.50240 0.51310 0.51701 0.54887 0.55354 0.56373 0.57670 0.58671 0.59058 0.61555 0.65113 0.65796 0.67849 0.70980 0.72860 0.74190 0.74293 0.76646 0.77116 0.78974 0.81274 0.81840 0.82613 0.84079 0.86026 0.87350 0.87755 0.88579 0.89813 0.90418 0.92129 0.93205 0.94745 0.95512 0.96598 1.01098 1.01625 1.02475 1.03089 1.04780 1.05672 1.06466 1.06885 1.07932 1.08364 1.08880 1.09296 1.10024 1.10595 1.11242 1.12419 1.13293 1.14399 1.15597 1.16743 1.21323 1.22512 1.24584 1.25865 1.27073 1.28339 1.31707 1.32605 1.36278 1.40375 1.46179 1.51724 1.56446 1.67342 1.68757 1.73668 1.77544 22.32074 22.41089 22.48137 22.49725 22.55549 22.56665 22.56932 22.58564 22.60054 22.61878 22.64003 22.64456 22.66173 22.66863 22.73016 31.50696 31.54053 41.52318 41.53229 41.56810 41.57936 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 41 42 43 O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.245371 -0.238775 -0.230614 -0.292159 -0.190074 -0.179667 -0.060714 -0.075457 -0.378429 -0.404380 -0.417403 -0.731243 0.153061 -0.216134 0.013688 0.249860 -0.506131 0.196006 -0.675467 -0.258603 -0.671065 0.270509 0.272425 0.237543 0.210299 0.228914 0.202580 0.206721 0.223605 0.226961 0.212112 0.239232 0.300610 0.240588 0.251762 0.216912 0.233036 0.231880 0.229558 0.231296 0.216106 0.246720 0.229705 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 O O O O N N C C C C C C C C C C C C C C C -0.245371 -0.238775 -0.230614 -0.292159 -0.190074 -0.179667 0.209794 0.196967 0.069413 0.027114 0.012923 -0.052939 0.153061 0.084476 0.013688 0.249860 -0.013781 0.196006 0.006361 0.202251 0.021465 0.00000 -5.44742287e-01 2.68433768e-01 7.46020400e-01 2.52612261e+02 -1.51715121e+01 2.06204912e+02 -5.96040593e+00 2.98777661e+00 1.32400642e+02 -9.2954 -3.8358 -0.0008 -0.0008 -0.0006 7.1937 17.9443 31.9189 45.5509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3957 31.7434 45.4724 62.7947 68.3571 71.9502 88.5944 99.4803 103.0655 124.6280 153.0376 187.6330 199.2301 202.4037 222.8389 241.2625 245.8205 260.5505 280.0408 288.6068 317.1382 326.5215 340.9186 374.4330 387.0299 412.7800 437.7310 457.0735 465.2139 528.3039 538.5874 577.2263 597.7305 623.6646 649.7639 679.7956 703.4800 748.1824 759.2837 770.6964 809.5203 811.3695 821.5188 834.7141 860.0602 881.1542 891.3927 902.4615 942.9819 963.0020 979.9398 1003.5463 1015.1004 1017.9053 1044.4682 1071.0768 1079.9473 1085.6214 1094.5301 1095.9990 1101.4326 1135.4930 1152.8911 1157.0443 1165.7737 1186.2645 1212.0127 1238.0203 1259.8586 1261.6326 1276.0744 1280.1767 1305.4058 1320.5960 1326.3757 1334.6006 1340.5990 1349.4015 1357.8502 1359.7298 1367.1012 1386.9494 1389.4219 1394.9921 1397.9791 1409.4059 1448.3625 1455.1934 1456.7295 1462.2028 1462.7676 1469.4456 1472.0058 1478.0296 1478.8948 1485.1701 1486.1186 1565.9657 1568.8491 1600.5427 1638.2151 2975.8241 2983.3275 2984.8139 2989.1776 2991.8142 2993.5842 3003.1273 3027.0299 3031.0772 3036.7574 3042.1883 3044.7292 3052.0532 3069.9441 3078.9796 3087.1617 3092.0830 3094.4192 3100.8923 3108.9628 3120.8263 3172.8262 3.8320 4.0442 3.2465 4.4024 4.5729 6.5776 2.1575 4.1704 3.0558 3.3701 2.7244 1.7302 1.3203 1.1809 1.6160 2.8863 3.0575 4.4587 4.3572 2.3265 4.2289 3.7191 4.2200 7.4078 4.7062 3.0855 3.6738 3.6681 3.6975 2.7299 3.9097 3.3141 3.5928 4.8041 3.1656 7.9324 3.9755 4.4912 7.0733 2.5570 1.5456 1.3801 2.5790 2.7390 1.9984 2.4089 2.8679 2.5496 1.4233 2.0014 2.1675 2.1046 2.4043 1.7830 1.8483 2.3734 1.6020 2.5417 2.1027 1.5321 3.1649 2.3731 3.1768 1.7904 2.6972 1.6109 2.2021 2.5968 1.3213 1.1722 1.1415 2.2849 1.5826 1.2947 1.7982 1.4255 1.6276 1.5589 1.4728 1.4171 1.5722 1.2369 1.2337 2.8039 1.2126 1.6526 1.1114 1.1194 1.0915 1.0766 1.0437 1.0388 1.0767 1.0638 1.0533 1.0526 1.0590 8.6427 9.4566 8.8670 7.8595 1.0608 1.0504 1.0528 1.0578 1.0359 1.0618 1.0361 1.0986 1.0596 1.0854 1.0973 1.0866 1.1022 1.1027 1.0970 1.0971 1.0999 1.1027 1.1005 1.1004 1.1065 1.0921 0.0007 0.0024 0.0040 0.0102 0.0126 0.0201 0.0100 0.0243 0.0191 0.0308 0.0376 0.0359 0.0309 0.0285 0.0473 0.0990 0.1089 0.1783 0.2013 0.1142 0.2506 0.2336 0.2890 0.6119 0.4153 0.3098 0.4147 0.4515 0.4715 0.4489 0.6682 0.6506 0.7563 1.1009 0.7874 2.1598 1.1592 1.4812 2.4026 0.8949 0.5968 0.5353 1.0255 1.1244 0.8709 1.1020 1.3426 1.2234 0.7457 1.0936 1.2263 1.2488 1.4597 1.0885 1.1880 1.6042 1.1009 1.7650 1.4841 1.0843 2.2622 1.8028 2.4878 1.4122 2.1597 1.3356 1.9059 2.3450 1.2357 1.0993 1.0952 2.2063 1.5889 1.3304 1.8639 1.4960 1.7234 1.6725 1.5999 1.5437 1.7313 1.4019 1.4033 3.2148 1.3963 1.9342 1.3736 1.3966 1.3647 1.3562 1.3158 1.3215 1.3745 1.3693 1.3573 1.3679 1.3780 12.4872 13.7135 13.3832 12.4276 5.5348 5.5083 5.5264 5.5688 5.4633 5.6064 5.5056 5.9309 5.7355 5.8976 5.9835 5.9348 6.0490 6.1233 6.1273 6.1606 6.1959 6.2214 6.2346 6.2669 6.3493 6.4774 1.3715 1.1165 0.4803 0.7538 0.2301 2.8727 4.0076 3.2557 1.9956 0.8627 0.8282 2.8139 0.6024 1.1281 2.8496 0.4768 0.4710 5.3906 8.1594 8.9452 5.4354 13.0612 5.1729 0.5099 7.0292 0.5876 6.5692 5.9362 7.4495 3.8970 7.5734 5.6962 1.8003 9.3110 3.8947 1.4345 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