Gaussian 09 GINC-KIMIK2070 CBGUSER 000184502 EM64L-G09RevD.01 13-Oct-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 222.1326999999999 0 1 AuxInfo=1/0/N:12,17,10,8,6,7,9,11,14,15,13,16,5,2,4,1,3/CRV:11.3,12.3,14.1,15.1/rA:40OO1OO1NCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s2s11;s1;s3s14;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22451.inp" -scrdir="/scratch/" chk=000184502.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 000184502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 17 17 17 13 14 13 15 16 16 16 17 37 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 15 33 34 35 36 38 39 40 1.3815 1.4531 1.2098 1.4575 1.3939 1.2154 1.3821 1.4762 1.0139 1.5345 1.5343 1.1063 1.1073 1.5327 1.1146 1.1057 1.534 1.1178 1.1064 1.5333 1.1074 1.1106 1.5273 1.1081 1.1071 1.5017 1.1122 1.1135 1.0968 1.095 1.0955 1.5241 1.1086 1.1054 1.1056 1.1109 1.1023 1.1205 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 16 16 17 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 30 30 31 1 1 2 1 1 1 15 15 33 3 3 3 14 14 35 3 3 4 5 5 5 38 38 39 1 3 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 14 16 17 37 37 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 2 11 11 15 33 34 33 34 34 14 35 36 35 36 36 4 5 5 38 39 40 39 40 40 117.9181 115.9077 119.2891 120.9018 118.484 111.0105 109.9745 109.9531 110.181 109.5923 106.0076 111.4468 109.537 109.99 109.6926 110.5568 105.4409 111.7019 109.3867 110.1253 110.1427 110.0805 105.2021 112.1955 110.1203 109.7081 109.0074 109.3567 106.2737 111.8162 109.7454 110.0036 109.5513 109.8696 105.6698 113.9058 109.8389 110.3924 108.335 108.2136 105.8148 111.4004 111.8935 111.2383 107.1338 107.3413 107.5949 120.9349 110.8099 128.212 112.1978 101.0534 108.5005 112.0036 111.5331 111.0685 108.0621 102.4469 110.6555 112.4788 112.7117 109.9935 123.557 108.3679 128.0742 109.7606 110.1319 111.8779 107.6784 109.2927 107.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 16 16 16 15 15 17 17 37 37 16 16 16 37 37 37 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 1 1 1 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 11 15 33 34 14 35 36 4 5 3 4 3 4 38 39 40 38 39 40 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 3 35 36 3 35 36 3 35 36 0.5105 178.3075 69.7141 -170.8128 -53.9662 -104.1713 136.8934 19.6736 -12.6679 167.0156 172.5719 -7.763 5.914 -174.4209 142.2418 23.8587 -96.2536 -50.7774 -169.1605 70.7272 169.6917 48.1205 -67.3283 -68.1128 170.316 54.8672 48.2533 -73.3178 171.2334 177.2134 -60.5812 54.5703 55.1381 177.3435 -67.505 -61.137 61.0684 176.22 178.5985 56.9917 -59.6391 -59.9207 178.4724 61.8417 55.9431 -65.6638 177.7055 179.9919 -58.2273 57.6256 58.2214 -179.9978 -64.1449 -57.3395 64.4413 -179.7058 67.9489 -170.3341 -54.0247 -169.8094 -48.0924 68.2169 -54.0141 67.703 -175.9877 60.0213 -59.88 179.7421 -61.8712 178.2275 57.8496 -177.5358 62.5629 -57.8151 39.9499 -142.4551 -82.5956 94.9993 163.1183 -19.2867 90.4032 -157.2452 -32.1932 -22.4412 89.9104 -145.0376 -147.6296 -35.278 89.774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 209 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 10030 LenP2D= 31906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.69D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00222 0.00304 0.00315 0.00328 0.00346 0.00404 0.00452 0.00497 0.01028 0.01039 0.01642 0.01841 0.02211 0.03235 0.03448 0.03480 0.03505 0.03582 0.04018 0.04236 0.04681 0.04767 0.04799 0.04813 0.04849 0.04899 0.05289 0.05378 0.05471 0.05581 0.05658 0.05872 0.06720 0.07141 0.07605 0.08246 0.08346 0.08365 0.08414 0.08431 0.08769 0.09512 0.11427 0.11811 0.12218 0.12241 0.12281 0.12330 0.12409 0.13277 0.14004 0.14199 0.15401 0.15795 0.15998 0.16009 0.16010 0.16023 0.16099 0.21340 0.21782 0.21901 0.21937 0.21966 0.22237 0.22790 0.23198 0.24607 0.24717 0.25205 0.25829 0.27846 0.29014 0.29040 0.29078 0.29196 0.29464 0.29676 0.30332 0.30344 0.31782 0.31955 0.32084 0.32238 0.32335 0.32471 0.32559 0.32753 0.32806 0.32872 0.32900 0.32927 0.32972 0.33000 0.33017 0.33145 0.33212 0.33333 0.33409 0.33556 0.34097 0.34220 0.34459 0.35010 0.37614 0.39003 0.45258 0.46358 0.48256 0.49462 0.65985 0.88440 0.98299 RFO step: Lambda=-2.17930192D-08. 1 2 0.00090711 0.00000065 0.00000055 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.66305 2.80802 2.36618 2.79679 2.67474 2.37775 2.59596 2.76847 1.92772 2.91932 2.91898 2.10010 2.09844 2.91764 2.09154 2.09791 2.92129 2.09520 2.09822 2.93571 2.09495 2.09120 2.91821 2.09705 2.09861 2.86788 2.09203 2.08549 2.09090 2.09089 2.09002 2.88562 2.08089 2.08965 2.08766 2.08464 2.08931 2.08171 2.08990 2.02226 2.03338 2.13326 2.04580 2.10412 1.97078 1.91728 1.89753 1.91496 1.90033 1.85947 1.96461 1.88936 1.91359 1.91479 1.91202 1.86681 1.97754 1.89607 1.91072 1.91059 1.90464 1.86066 1.98042 1.91390 1.91432 1.88421 1.89983 1.86760 1.97166 1.90849 1.90375 1.91170 1.91194 1.85248 1.98189 1.90651 1.92966 1.88249 1.87022 1.89040 1.93435 1.93573 1.94956 1.87626 1.88165 1.88351 2.13456 1.93386 2.21450 1.96108 1.82090 1.90613 1.93610 1.90525 1.93336 1.92199 1.84901 1.91312 1.90970 1.95109 1.91617 2.17549 1.89876 2.20892 1.94039 1.88495 1.94410 1.89738 1.90076 1.89517 -0.00636 3.11220 1.48632 -2.69810 -0.63044 -1.99899 2.22086 0.15446 -0.05770 3.09085 3.12818 -0.00628 -0.01325 3.13547 2.12133 0.04118 -2.03846 -1.02042 -3.10057 1.10297 3.08210 0.96259 -1.06808 -1.05734 3.10634 1.07567 0.97120 -1.14831 3.10420 -3.12295 -0.99561 1.02992 1.01520 -3.14064 -1.11512 -1.01364 1.11370 3.13922 -3.14043 1.03443 -1.01169 -1.03547 3.13939 1.09327 1.00886 -1.09946 3.13760 -3.13219 -0.99844 1.02036 1.03179 -3.11765 -1.09885 -0.99848 1.13527 -3.12911 1.11869 -3.06266 -0.98403 -3.03952 -0.93769 1.14094 -1.01809 1.08374 -3.12081 1.04959 -1.03308 -3.13499 -1.08236 3.11816 1.01625 -3.10756 1.09296 -1.00895 1.06063 -2.10530 -1.05472 2.06253 -3.08660 0.03065 1.27849 -2.97910 -0.85264 -0.75223 1.27337 -2.88336 -2.88744 -0.86184 1.26462 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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0.00063 0.00063 -0.00041 -0.00022 -0.00013 0.00007 -0.00015 0.00005 -0.00151 -0.00151 -0.00154 -0.00149 -0.00149 -0.00152 0.00002 0.00001 0.00000 0.00008 0.00007 0.00006 0.00007 0.00006 0.00005 0.00015 0.00012 0.00014 0.00008 0.00005 0.00007 0.00009 0.00005 0.00008 0.00006 0.00008 0.00009 0.00008 0.00009 0.00010 0.00008 0.00010 0.00011 -0.00013 -0.00011 -0.00011 -0.00008 -0.00006 -0.00006 -0.00010 -0.00008 -0.00008 0.00014 0.00013 0.00010 0.00012 0.00011 0.00008 0.00013 0.00012 0.00008 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00058 -0.00078 -0.00062 -0.00082 -0.00052 -0.00072 -0.00012 -0.00010 -0.00015 -0.00004 -0.00002 -0.00008 -0.00006 -0.00004 -0.00009 0.00005 0.00008 0.00004 -0.00011 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00003 0.00006 0.00016 0.00003 -0.00003 -0.00001 0.00006 0.00000 -0.00006 -0.00003 0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00005 0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00005 0.00009 0.00003 -0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00011 -0.00008 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00006 -0.00003 0.00001 -0.00003 0.00008 -0.00012 0.00009 0.00024 -0.00004 0.00000 0.00001 -0.00021 0.00000 0.00002 -0.00005 0.00003 0.00015 0.00003 -0.00012 -0.00010 -0.00001 0.00005 -0.00029 -0.00041 0.00144 0.00153 0.00163 0.00132 0.00120 0.00122 -0.00041 -0.00021 -0.00003 0.00018 -0.00042 -0.00022 -0.00273 -0.00272 -0.00273 -0.00232 -0.00231 -0.00232 -0.00001 0.00008 0.00006 -0.00001 0.00008 0.00005 -0.00002 0.00006 0.00004 -0.00007 -0.00008 -0.00012 -0.00009 -0.00009 -0.00013 -0.00009 -0.00010 -0.00014 -0.00034 -0.00041 -0.00039 -0.00038 -0.00045 -0.00043 -0.00039 -0.00045 -0.00044 -0.00004 -0.00004 -0.00002 -0.00006 -0.00006 -0.00003 0.00000 0.00000 0.00002 -0.00012 -0.00020 -0.00022 -0.00004 -0.00011 -0.00013 -0.00007 -0.00014 -0.00016 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00005 -0.00009 -0.00010 -0.00009 -0.00092 -0.00105 -0.00084 -0.00097 -0.00080 -0.00093 -0.00009 0.00000 -0.00012 -0.00014 -0.00005 -0.00017 -0.00023 -0.00014 -0.00027 2.66310 2.80810 2.36622 2.79668 2.67476 2.37773 2.59600 2.76847 1.92772 2.91930 2.91894 2.10012 2.09843 2.91761 2.09156 2.09791 2.92128 2.09519 2.09824 2.93573 2.09496 2.09120 2.91821 2.09705 2.09859 2.86788 2.09204 2.08548 2.09090 2.09089 2.09002 2.88562 2.08088 2.08965 2.08766 2.08467 2.08934 2.08171 2.08988 2.02232 2.03354 2.13330 2.04577 2.10412 1.97084 1.91728 1.89747 1.91493 1.90035 1.85948 1.96456 1.88938 1.91361 1.91474 1.91208 1.86680 1.97753 1.89609 1.91075 1.91058 1.90466 1.86060 1.98051 1.91392 1.91426 1.88420 1.89978 1.86761 1.97167 1.90849 1.90372 1.91170 1.91193 1.85252 1.98200 1.90643 1.92970 1.88241 1.87021 1.89040 1.93435 1.93573 1.94956 1.87627 1.88166 1.88350 2.13458 1.93390 2.21444 1.96104 1.82091 1.90609 1.93619 1.90513 1.93346 1.92223 1.84897 1.91313 1.90971 1.95089 1.91617 2.17551 1.89871 2.20894 1.94054 1.88498 1.94398 1.89728 1.90075 1.89522 -0.00664 3.11179 1.48776 -2.69657 -0.62880 -1.99768 2.22206 0.15568 -0.05811 3.09064 3.12815 -0.00610 -0.01368 3.13525 2.11860 0.03846 -2.04118 -1.02274 -3.10288 1.10066 3.08210 0.96267 -1.06802 -1.05735 3.10641 1.07572 0.97118 -1.14825 3.10424 -3.12302 -0.99568 1.02980 1.01511 -3.14074 -1.11525 -1.01374 1.11360 3.13909 -3.14078 1.03402 -1.01209 -1.03585 3.13895 1.09284 1.00848 -1.09991 3.13717 -3.13223 -0.99849 1.02034 1.03173 -3.11771 -1.09889 -0.99848 1.13526 -3.12909 1.11857 -3.06286 -0.98425 -3.03956 -0.93780 1.14081 -1.01816 1.08360 -3.12098 1.04953 -1.03314 -3.13504 -1.08242 3.11810 1.01620 -3.10766 1.09286 -1.00904 1.05972 -2.10635 -1.05555 2.06156 -3.08741 0.02971 1.27840 -2.97910 -0.85277 -0.75237 1.27332 -2.88354 -2.88767 -0.86198 1.26435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.005593 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011088e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 17 17 17 13 14 13 15 16 16 16 17 37 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 15 33 34 35 36 38 39 40 1.4092 1.4859 1.2521 1.48 1.4154 1.2583 1.3737 1.465 1.0201 1.5448 1.5447 1.1113 1.1104 1.544 1.1068 1.1102 1.5459 1.1087 1.1103 1.5535 1.1086 1.1066 1.5443 1.1097 1.1105 1.5176 1.1071 1.1036 1.1065 1.1064 1.106 1.527 1.1012 1.1058 1.1047 1.1031 1.1056 1.1016 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 16 16 17 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 30 30 31 1 1 2 1 1 1 15 15 33 3 3 3 14 14 35 3 3 4 5 5 5 38 38 39 1 3 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 14 16 17 37 37 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 2 11 11 15 33 34 33 34 34 14 35 36 35 36 36 4 5 5 38 39 40 39 40 40 115.8672 116.5038 122.2268 117.2158 120.5574 112.9172 109.8522 108.7203 109.7191 108.881 106.5397 112.5641 108.2521 109.6405 109.7094 109.5505 106.9603 113.3049 108.6368 109.4764 109.4686 109.1277 106.6079 113.4695 109.6582 109.6825 107.9571 108.8524 107.0059 112.968 109.3486 109.0768 109.5322 109.5459 106.1393 113.554 109.235 110.5612 107.8586 107.1556 108.3118 110.83 110.909 111.7015 107.502 107.8108 107.9172 122.3014 110.8018 126.8818 112.3614 104.3298 109.213 110.9305 109.1626 110.7736 110.1218 105.9407 109.6139 109.4176 111.7894 109.7886 124.6461 108.7909 126.5616 111.1761 107.9999 111.3887 108.7118 108.9055 108.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 16 16 16 15 15 17 17 37 37 16 16 16 37 37 37 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 1 1 1 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 11 15 33 34 14 35 36 4 5 3 4 3 4 38 39 40 38 39 40 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 3 35 36 3 35 36 3 35 -0.3642 178.316 85.1599 -154.59 -36.1213 -114.5337 127.2457 8.8497 -3.3062 177.0927 179.2316 -0.3598 -0.7594 179.6492 121.5434 2.3594 -116.795 -58.4659 -177.6498 63.1958 176.5915 55.1524 -61.1964 -60.581 177.9799 61.6311 55.6457 -65.7934 177.8578 -178.9318 -57.044 59.0098 58.1666 -179.9456 -63.8918 -58.0774 63.8104 179.8642 -179.9335 59.2683 -57.9657 -59.3279 179.8739 62.6399 57.8035 -62.9946 179.7714 -179.4612 -57.2066 58.4623 59.117 -178.6284 -62.9595 -57.2086 65.0461 -179.2851 64.0962 -175.4775 -56.3807 -174.1518 -53.7255 65.3713 -58.3325 62.0938 -178.8094 60.1368 -59.191 -179.6217 -62.0149 178.6574 58.2266 -178.0503 62.6219 -57.8088 60.7698 -120.6249 -60.4308 118.1745 -176.8494 1.7559 73.252 -170.6898 -48.8529 -43.0996 72.9587 -165.2045 -165.438 -49.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:12,17,10,8,6,7,9,11,14,15,13,16,5,2,4,1,3/CRV:11.3,12.3,14.1,15.1/rA:40OO1OO1NCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s2s11;s1;s3s14;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256204 0.000000 3.183062 4.285385 0.000000 3.565024 4.199931 2.300698 0.000000 4.507120 5.910718 2.251122 2.336537 0.000000 4.490196 5.445219 5.320694 3.661116 4.576891 0.000000 3.393258 3.976753 4.748790 3.186654 4.689194 1.534523 0.000000 5.393532 6.153501 5.405403 3.396890 4.293393 1.534317 2.529270 0.000000 2.773032 3.636809 5.069280 4.135208 5.356060 2.534520 1.532683 3.886307 0.000000 6.675176 7.636375 6.477660 4.633088 4.933985 2.539268 3.897906 1.533989 5.070139 0.000000 2.374456 2.442602 5.173946 4.537393 6.046219 3.905708 2.544742 5.069049 1.533307 6.402524 0.000000 7.738304 8.540457 7.021397 5.103094 5.316445 3.899850 5.063990 2.535204 6.385355 1.527332 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3.632597 1.780666 0.000000 3.283912 3.252472 4.109395 2.503548 4.445260 2.163919 1.106797 2.763139 2.182062 4.207461 2.834137 5.222618 2.813658 4.145075 3.871636 3.436136 4.780823 3.088906 2.521377 0.000000 4.386781 3.883457 5.841829 4.238118 6.079598 2.184467 1.110169 2.834024 2.182526 4.275232 2.821059 5.301887 3.501596 5.495375 5.495989 5.182027 6.215469 2.532991 3.093519 1.781667 0.000000 5.571983 5.605940 5.223472 2.884025 4.594372 2.170216 2.784712 1.108731 4.205240 2.182091 5.249744 2.815825 5.305237 6.189118 5.428364 4.014177 4.213769 3.093085 2.516615 2.511804 3.150852 0.000000 6.343553 6.040763 6.695051 4.463354 6.193458 2.182310 2.814064 1.110331 4.265959 2.178863 5.310146 2.796091 5.757297 7.212542 6.711768 5.588301 5.775853 2.543563 3.093784 3.092774 2.618675 1.779282 0.000000 3.938020 4.493120 5.968504 5.063075 6.084228 2.810933 2.182748 4.266052 1.108601 5.299862 2.168948 6.706709 3.496476 5.386439 5.883598 5.505602 6.298828 2.612225 3.102081 3.097739 2.535599 4.767528 4.488859 0.000000 2.649414 3.953197 4.287205 3.735179 4.455726 2.800221 2.181581 4.223357 1.106617 5.251175 2.179224 6.649192 2.800083 3.994700 4.401398 3.908975 4.894748 3.159973 2.539581 2.533228 3.097737 4.374658 4.783530 1.780786 0.000000 7.599402 7.946955 7.610697 5.502900 6.383781 2.806002 4.253024 2.181265 5.282242 1.109709 6.703997 2.182214 7.352541 8.556081 8.068828 6.317366 5.481293 2.587006 3.123209 4.749677 4.466621 3.096740 2.540939 5.197444 5.448917 0.000000 6.983326 7.627802 6.366430 4.327746 4.863822 2.811866 4.244068 2.178352 5.250857 1.110535 6.670369 2.183006 7.015369 7.725133 7.045441 4.990583 3.817363 3.147059 2.577873 4.400090 4.802926 2.527388 3.093359 5.459624 5.115771 1.774789 0.000000 2.652161 3.148778 5.578040 5.525225 6.525985 4.749594 3.530771 6.075535 2.184523 7.329769 1.107055 8.640655 2.135228 4.044263 5.078388 5.712771 7.239798 4.912229 4.883247 3.853079 3.805113 6.222651 6.270334 2.451122 2.518719 7.437837 7.415079 0.000000 3.333768 2.595360 5.966748 5.341642 6.911549 4.269708 2.825959 5.309466 2.198992 6.720795 1.103592 7.853489 2.123470 4.568981 5.258137 5.899289 7.497674 4.481155 4.776850 3.155357 2.605311 5.457174 5.222258 2.546215 3.100345 6.861024 7.051869 1.791981 0.000000 8.654866 8.466579 8.326744 5.973670 7.313515 4.279450 5.311580 2.843556 6.719578 2.196392 7.874108 1.106456 8.228933 9.360619 8.588156 7.027702 6.463711 4.471441 4.808069 5.445630 5.228355 3.185118 2.609874 6.877378 7.048017 2.545272 3.108148 8.811861 7.831782 0.000000 8.112371 8.159953 7.197010 4.901403 6.023711 4.281401 5.300475 2.837387 6.692164 2.197389 7.841512 1.106450 7.922594 8.598878 7.624089 5.853749 5.121428 4.818537 4.470691 5.136689 5.515160 2.625093 3.147489 7.077027 6.790594 3.108092 2.551057 8.789472 7.995883 1.784608 0.000000 9.177987 9.402696 8.445246 6.216619 6.996693 4.782300 6.094204 3.541523 7.348072 2.207038 8.671992 1.105991 9.007400 9.839269 8.998529 7.051528 5.868177 4.948974 4.936190 6.214515 6.293071 3.829485 3.816712 7.489503 7.429368 2.533775 2.531769 9.523187 8.826909 1.787758 1.788962 0.000000 2.056824 3.743047 2.608511 4.445373 4.549163 6.523195 5.585590 7.430201 4.946493 8.546038 4.434370 9.611438 3.289794 1.101159 2.178452 3.795943 5.922697 7.279990 6.087708 4.981426 6.337079 6.937776 8.021195 5.871633 4.370172 9.134672 8.214907 4.466088 5.324267 10.112432 9.281636 10.445538 0.000000 2.124207 2.420308 3.404086 4.630233 5.535336 6.589555 5.364089 7.349473 4.927046 8.669527 4.027519 9.612169 2.575600 1.105796 2.159410 4.425777 6.828341 7.379471 6.446253 4.664663 5.842576 6.809941 7.714655 5.909449 4.742016 9.284471 8.557225 4.265680 4.612374 9.936008 9.250942 10.562541 1.816337 0.000000 3.442304 3.957855 2.075798 3.599614 4.249625 6.680926 5.830142 7.064493 5.875954 8.181443 5.527508 8.882832 4.123211 2.161907 1.104742 3.192798 5.584470 7.676325 6.360947 4.857874 6.468657 6.251111 7.593525 6.967520 5.501250 9.010758 7.918291 6.022565 6.169044 9.350546 8.291324 9.755780 2.597810 2.419654 0.000000 2.710035 2.867319 2.122127 2.308582 3.848781 5.038217 4.132461 5.380427 4.425044 6.612003 4.240507 7.344895 2.984890 2.190715 1.103146 2.498624 4.931033 6.048310 4.887675 3.108373 4.717149 4.609559 5.833336 5.533403 4.242677 7.409499 6.494355 4.974972 4.787116 7.725990 6.842135 8.284854 3.093944 2.604384 1.806257 0.000000 4.777203 6.533335 2.336668 3.222575 1.020106 5.710737 5.831096 6.176156 5.841386 6.568479 6.493059 7.447287 5.875882 4.552951 3.814321 2.051714 2.169434 6.546985 4.784491 5.248310 6.886107 5.601429 7.172576 6.646909 4.934053 7.298450 5.779346 6.852636 7.445083 8.318312 7.014984 7.939576 4.353881 5.597428 4.293464 4.286487 0.000000 5.896874 7.501788 4.298483 3.689206 2.130460 4.597131 5.379044 4.940388 5.615124 4.803551 6.783764 5.755607 6.685420 6.238562 5.586996 3.226625 1.105618 5.204448 3.542708 5.158082 6.421309 4.689217 6.047194 6.119381 4.784388 5.374633 3.807609 7.213035 7.638517 6.745034 5.572498 6.015743 6.244824 7.303943 6.322143 5.653734 2.562423 0.000000 5.581654 6.690300 3.920851 2.449270 2.087384 3.758371 4.502515 3.672197 5.186142 3.715362 6.309165 4.461826 6.094428 5.871366 4.951096 2.540972 1.101595 4.608192 2.957505 4.085595 5.426877 3.155610 4.734936 5.837024 4.622385 4.561582 2.902925 6.984470 6.998734 5.393982 4.079787 4.923257 6.176341 6.820664 5.672706 4.704683 3.018201 1.793698 0.000000 6.599216 7.943583 4.279716 3.646452 2.133326 5.517313 6.205668 5.431324 6.718608 5.273484 7.743638 5.802504 7.362772 6.597734 5.578778 3.202264 1.105929 6.312156 4.629181 5.715098 7.167870 4.865914 6.484546 7.387811 5.994380 6.088024 4.335629 8.313331 8.531272 6.816396 5.301670 6.044107 6.675503 7.588592 6.068927 5.598438 2.591098 1.799395 1.792530 0.000000 0.4864167 0.2799468 0.2008310 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= 214 214 214 214 214 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 11026 NPrTT= 55041 LenC2= 9911 LenP2D= 31228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.87D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.226090783692 -825.189817956930 0.036272826763 -825.521803535893 -0.331985578964 -825.545149939021 -0.023346403128 -825.674065995236 -0.128916056215 -825.679914646747 -0.005848651511 -825.680438048764 -0.000523402016 -825.680655372353 -0.000217323589 -825.680664653665 -0.000009281312 -825.680656966347 0.000007687318 -825.680657158407 -0.000000192060 -825.680657261831 -0.000000103425 -825.680657350185 -0.000000088353 -825.680657367999 -0.000000017815 -825.680657368985 -0.000000000986 -825.680657368998 -0.000000000012 -825.680657369024 -0.000000000026 -825.680657369 17 8.224186343653e+02 -4.594313884437e+03 1.613796508909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.55964443e-01 8.20211544e-01 -1.11782490e+00 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 8 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 1 1 1 1 0.013948143 -0.005224935 -0.020198865 -0.035981163 0.005796188 0.058185655 0.001593943 0.010528536 -0.007128692 0.017776135 -0.043657053 0.036901617 0.016643497 -0.011465588 0.011518748 -0.001971897 0.002089229 0.005879388 -0.004190817 0.005772289 -0.001100129 0.001288026 0.002518565 -0.002957433 0.000951248 -0.001459666 -0.005952005 0.000970742 -0.001196863 0.000944190 -0.001934219 -0.016416900 0.001361801 0.006226058 -0.000709875 -0.000608476 0.022896640 -0.010965104 -0.038925187 -0.009892803 0.003169863 -0.003944933 -0.007329838 0.008203160 0.007421705 -0.005694409 0.048188311 -0.040073375 -0.000790892 -0.006481152 -0.000816130 0.001297193 -0.002355009 -0.000228947 -0.000715786 0.001845834 -0.001127622 0.002472843 -0.005326471 -0.003393524 0.000577833 -0.003546083 0.000865719 0.000698682 -0.012567275 0.000236720 0.000701221 -0.002098927 0.001077012 0.000314055 -0.001683455 0.000651937 0.000124498 -0.001875078 0.002695183 -0.000347589 -0.000946205 0.000234262 -0.001108753 0.001343848 -0.001433238 -0.000254296 0.002839663 0.000936473 -0.001198624 0.004516023 -0.002958717 -0.000220921 -0.003423884 0.005200940 -0.002567671 0.007158910 0.001141271 0.006907732 0.000929733 -0.002337656 -0.004132391 0.005140960 0.007483138 -0.000592385 0.002658204 0.001205360 -0.005015510 -0.006206192 0.000082376 -0.002975165 0.004025401 -0.004037116 -0.006997824 0.001859155 -0.001339629 0.001068743 0.000638694 -0.001051123 -0.004336596 0.015952579 -0.005922038 0.001792318 0.002430568 0.001511341 0.058185655 0.012111424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.702505867193 -825.702533576894 -0.000027709701 -825.702533090743 0.000000486151 -825.702533770818 -0.000000680075 -825.702533793254 -0.000000022436 -825.702533804371 -0.000000011117 -825.702533805251 -0.000000000880 -825.702533805345 -0.000000000094 -825.702533805343 0.000000000002 -825.702533805 9 8.216766148332e+02 -4.519174174233e+03 1.576771436973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00119 0.00047 -0.00533 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85927 0.95189 0.90038 1.22812 0.98962 1.19292 0.44234 0.17244 0.38916 1.13253 0.85915 0.97621 0.85476 1.03425 1.29353 1.04925 0.36903 0.44423 0.23099 1.13236 0.85938 0.94631 0.88875 0.99611 1.22024 1.20960 0.20181 0.43432 0.41741 1.13250 0.85921 0.96969 0.86058 1.22850 1.06055 1.09930 0.42555 0.31304 0.35442 1.15908 0.83131 0.82060 0.68490 0.96955 1.08600 1.07413 0.11746 0.32217 0.30429 1.17431 0.81420 0.72443 0.62196 0.86370 0.91008 0.87624 0.05547 0.16389 0.14728 1.17428 0.81421 0.72228 0.63313 0.85759 0.92719 0.87735 0.05112 0.18896 0.13133 1.17430 0.81423 0.72402 0.61915 0.85878 0.91834 0.87675 0.04326 0.19522 0.13822 1.17431 0.81423 0.72429 0.63245 0.83359 0.92906 0.88816 0.04440 0.19733 0.15099 1.17432 0.81427 0.72469 0.60708 0.86122 0.90942 0.87555 0.07088 0.18877 0.13024 1.17425 0.81415 0.72519 0.67026 0.88752 0.87930 0.91702 0.11767 0.16013 0.15782 1.17427 0.81436 0.72505 0.68352 0.89465 0.91525 0.88799 0.18928 0.23645 0.17666 1.17471 0.81388 0.81190 0.26037 0.74045 0.83074 0.84148 0.15162 0.04731 0.06413 1.17441 0.81417 0.75070 0.60131 0.89494 0.77275 0.92321 0.11682 0.07628 0.16141 1.17440 0.81417 0.74876 0.61533 0.84485 0.90595 0.84269 0.07973 0.15496 0.10712 1.17454 0.81443 0.80240 0.12410 0.80565 0.82615 0.83103 0.07639 0.10516 0.10403 1.17424 0.81445 0.73144 0.70077 0.76342 0.96619 0.96095 0.07529 0.21600 0.20793 0.51389 0.30707 0.51381 0.30442 0.51165 0.24387 0.51357 0.30174 0.51146 0.27050 0.51365 0.30512 0.51414 0.28523 0.51187 0.26756 0.51438 0.29302 0.51454 0.30231 0.50744 0.26398 0.50881 0.26192 0.51096 0.27858 0.51081 0.27673 0.51166 0.27749 0.51217 0.25060 0.50648 0.26388 0.51232 0.26735 0.50350 0.21773 0.49061 0.18174 0.51116 0.25990 0.50487 0.22314 0.51123 0.25707 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 O 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 H H H H -0.258551 -0.243926 -0.306284 -0.303360 -0.369494 -0.351573 -0.377447 -0.362280 -0.388809 -0.356432 -0.503317 -0.697466 0.263395 -0.285997 -0.287959 0.336124 -0.610692 0.179042 0.181773 0.244487 0.184690 0.218041 0.181230 0.200632 0.220566 0.192596 0.183150 0.228580 0.229264 0.210459 0.212468 0.210848 0.237228 0.229639 0.220331 0.278771 0.327652 0.228940 0.271985 0.231697 0.00000 9.91312394e-02 1.03475902e+00 -1.24058414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2520 2.6301 -3.1533 4.1139 -101.5387 -91.9973 -106.4379 -1.9661 -0.0083 -0.5293 -1.5474 7.9940 -6.4466 -1.9661 -0.0083 -0.5293 -64.2844 31.3826 -1.9409 -8.9712 38.2620 -14.4898 -5.2514 20.8905 -21.3992 -25.1005 -4484.2184 -2264.7649 -568.5870 105.1040 -19.1930 222.4173 -4.8914 -21.8589 49.7046 -1101.0088 -882.8342 -454.5247 60.5280 -13.4253 38.3756 0 -825.7025338 5.125E-9 1.018E-5 -1.1504275,5.9433398,-4.7929123,-1.4617216,-0.0061426,-0.393487 C01 [X(C12H23N1O4)] 0.0991312 1.034759 -1.2405841 @ 0.000015417 0.000015865 0.000003744 -0.000012931 -0.000002333 -0.000027441 -0.000006102 -0.000003454 0.000051322 -0.000009386 0.000022850 -0.000004720 -0.000002128 0.000002299 -0.000006591 0.000002667 0.000003728 0.000004362 -0.000001375 -0.000010399 -0.000002632 0.000001481 0.000000850 0.000001094 0.000008651 -0.000000115 -0.000004775 -0.000004735 -0.000002550 -0.000000242 -0.000004710 0.000003147 -0.000007592 -0.000001583 -0.000001763 0.000001122 0.000017411 -0.000015624 0.000020266 -0.000020810 -0.000004833 0.000005207 0.000000653 0.000029251 -0.000046636 0.000010812 -0.000030799 -0.000016241 0.000000893 0.000009258 0.000006264 0.000001980 0.000000027 -0.000002767 -0.000001382 -0.000000400 0.000002467 -0.000000895 0.000003361 -0.000002738 -0.000000342 0.000004431 -0.000004306 -0.000003604 -0.000000484 -0.000001815 0.000000354 -0.000002439 0.000002606 0.000000276 0.000002514 -0.000001361 0.000000694 0.000001625 0.000001431 0.000001970 0.000000365 0.000003296 -0.000000202 -0.000001026 0.000004641 -0.000004489 -0.000003192 -0.000003166 -0.000001564 0.000000053 -0.000002670 -0.000002669 0.000001932 0.000001524 0.000000314 -0.000004547 0.000003692 -0.000004569 -0.000001827 0.000005692 -0.000001075 -0.000003775 -0.000009017 0.000011160 0.000001710 0.000002855 0.000002474 0.000003007 -0.000002296 -0.000005491 -0.000012052 0.000004803 0.000003562 0.000008206 0.000013122 0.000007016 -0.000007792 0.000004620 0.000006754 -0.000005148 0.000008270 -0.000004497 0.000000073 -0.000005397 222.1326999999999 AuxInfo=1/0/N:12,17,10,8,6,7,9,11,14,15,13,16,5,2,4,1,3/CRV:11.3,12.3,14.1,15.1/rA:40OO1OO1NCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s2s11;s1;s3s14;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000184502 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:12,17,10,8,6,7,9,11,14,15,13,16,5,2,4,1,3/CRV:11.3,12.3,14.1,15.1/rA:40OO1OO1NCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s2s11;s1;s3s14;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23536.inp" -scrdir="/scratch/" chk=000184502-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 000184502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000052 0.080081 0.027380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.167537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.0235892733 216 500 216 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:12,17,10,8,6,7,9,11,14,15,13,16,5,2,4,1,3/CRV:11.3,12.3,14.1,15.1/rA:40OO1OO1NCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s2s11;s1;s3s14;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332293 0.000000 3.080037 4.484214 0.000000 3.734797 4.438374 2.368866 0.000000 4.569751 6.110255 2.267848 2.351508 0.000000 4.842524 5.257260 5.424287 3.576565 4.845293 0.000000 3.711834 3.781926 4.942262 3.400471 5.046407 1.544836 0.000000 5.880501 5.964656 5.932807 3.701370 5.197705 1.544657 2.575051 0.000000 2.982446 3.582710 4.946606 4.090314 5.264039 2.569191 1.543950 3.950645 0.000000 7.129002 7.450717 6.827206 4.626461 5.607521 2.581683 3.960486 1.545878 5.149669 0.000000 2.410005 2.480309 5.111648 4.716806 6.032141 3.965334 2.589918 5.164183 1.553511 6.510168 0.000000 8.282284 8.368599 7.688397 5.385772 6.461159 3.960214 5.151352 2.576340 6.491031 1.544253 7.740102 0.000000 1.409227 1.252129 4.089513 4.090034 5.484121 4.564514 3.149529 5.532629 2.569213 6.938663 1.517619 8.032491 0.000000 1.485940 2.740845 2.465168 3.842962 4.508280 5.901747 4.837073 6.715620 4.378710 7.938870 3.786062 8.941998 2.453799 0.000000 2.503247 3.308007 1.479997 2.806960 3.637055 5.651194 4.795360 6.154925 4.794565 7.298052 4.550785 8.117539 3.239064 1.527001 0.000000 3.602289 4.848758 1.415409 1.258251 1.373724 4.384960 4.229484 4.733214 4.541110 5.493854 5.097417 6.331090 4.367471 3.481654 2.462401 0.000000 5.649398 7.058421 3.670042 2.913493 1.465010 4.571853 5.210437 4.700378 5.638178 4.720167 6.690368 5.499487 6.393251 5.810288 4.933474 2.485923 0.000000 5.512687 5.935887 6.387896 4.660789 5.735643 1.111326 2.188061 2.186188 2.825765 2.819638 4.272977 4.255917 5.169840 6.710447 6.619157 5.388074 5.366022 0.000000 4.630007 5.510032 4.835832 3.184251 3.963222 1.110449 2.172732 2.174671 2.768563 2.805401 4.226495 4.246431 4.684750 5.615944 5.325912 3.738717 3.632597 1.780666 0.000000 3.283913 3.252471 4.109395 2.503548 4.445260 2.163919 1.106797 2.763139 2.182062 4.207461 2.834137 5.222619 2.813658 4.145075 3.871636 3.436136 4.780823 3.088906 2.521378 0.000000 4.386781 3.883457 5.841829 4.238117 6.079597 2.184467 1.110168 2.834024 2.182526 4.275232 2.821058 5.301888 3.501596 5.495374 5.495989 5.182027 6.215468 2.532991 3.093519 1.781667 0.000000 5.571984 5.605939 5.223472 2.884024 4.594372 2.170217 2.784712 1.108732 4.205240 2.182091 5.249744 2.815825 5.305237 6.189117 5.428364 4.014177 4.213769 3.093085 2.516615 2.511804 3.150851 0.000000 6.343554 6.040762 6.695052 4.463354 6.193458 2.182311 2.814064 1.110332 4.265960 2.178863 5.310146 2.796092 5.757297 7.212542 6.711768 5.588301 5.775854 2.543564 3.093784 3.092774 2.618676 1.779282 0.000000 3.938021 4.493120 5.968504 5.063075 6.084228 2.810933 2.182748 4.266053 1.108601 5.299862 2.168948 6.706710 3.496476 5.386439 5.883598 5.505603 6.298828 2.612226 3.102082 3.097739 2.535599 4.767528 4.488860 0.000000 2.649415 3.953196 4.287205 3.735179 4.455726 2.800220 2.181581 4.223357 1.106616 5.251175 2.179224 6.649192 2.800084 3.994700 4.401399 3.908975 4.894748 3.159973 2.539581 2.533228 3.097736 4.374658 4.783530 1.780785 0.000000 7.599402 7.946954 7.610697 5.502899 6.383781 2.806002 4.253024 2.181264 5.282242 1.109709 6.703997 2.182215 7.352540 8.556081 8.068828 6.317365 5.481293 2.587006 3.123208 4.749676 4.466621 3.096741 2.540939 5.197444 5.448916 0.000000 6.983326 7.627801 6.366430 4.327746 4.863822 2.811865 4.244067 2.178351 5.250857 1.110534 6.670369 2.183006 7.015369 7.725132 7.045441 4.990582 3.817363 3.147058 2.577873 4.400090 4.802926 2.527388 3.093359 5.459624 5.115771 1.774788 0.000000 2.652162 3.148778 5.578041 5.525225 6.525985 4.749594 3.530771 6.075535 2.184523 7.329770 1.107055 8.640655 2.135229 4.044264 5.078388 5.712772 7.239798 4.912229 4.883248 3.853079 3.805113 6.222651 6.270334 2.451122 2.518720 7.437837 7.415079 0.000000 3.333768 2.595359 5.966747 5.341641 6.911549 4.269707 2.825959 5.309467 2.198992 6.720795 1.103592 7.853489 2.123470 4.568981 5.258137 5.899289 7.497674 4.481156 4.776850 3.155357 2.605311 5.457173 5.222258 2.546215 3.100345 6.861024 7.051868 1.791981 0.000000 8.654866 8.466578 8.326744 5.973670 7.313515 4.279450 5.311580 2.843555 6.719578 2.196392 7.874108 1.106456 8.228933 9.360619 8.588156 7.027702 6.463711 4.471440 4.808069 5.445631 5.228356 3.185119 2.609874 6.877378 7.048016 2.545273 3.108148 8.811861 7.831782 0.000000 8.112371 8.159952 7.197010 4.901403 6.023712 4.281402 5.300475 2.837387 6.692164 2.197390 7.841512 1.106450 7.922594 8.598878 7.624090 5.853749 5.121429 4.818536 4.470691 5.136689 5.515160 2.625094 3.147489 7.077027 6.790593 3.108092 2.551057 8.789472 7.995882 1.784609 0.000000 9.177987 9.402695 8.445246 6.216619 6.996694 4.782300 6.094204 3.541523 7.348072 2.207038 8.671992 1.105991 9.007401 9.839269 8.998529 7.051528 5.868177 4.948974 4.936190 6.214515 6.293072 3.829485 3.816712 7.489504 7.429368 2.533775 2.531769 9.523188 8.826909 1.787758 1.788963 0.000000 2.056823 3.743046 2.608511 4.445373 4.549162 6.523194 5.585589 7.430201 4.946493 8.546038 4.434371 9.611438 3.289793 1.101158 2.178451 3.795944 5.922696 7.279990 6.087708 4.981425 6.337079 6.937775 8.021195 5.871633 4.370173 9.134672 8.214907 4.466088 5.324266 10.112432 9.281636 10.445538 0.000000 2.124206 2.420308 3.404086 4.630233 5.535335 6.589555 5.364089 7.349473 4.927046 8.669527 4.027519 9.612169 2.575600 1.105796 2.159410 4.425777 6.828341 7.379471 6.446253 4.664663 5.842576 6.809941 7.714655 5.909449 4.742016 9.284470 8.557224 4.265680 4.612374 9.936008 9.250942 10.562541 1.816337 0.000000 3.442304 3.957854 2.075797 3.599615 4.249625 6.680926 5.830142 7.064493 5.875954 8.181444 5.527508 8.882832 4.123211 2.161906 1.104742 3.192798 5.584471 7.676325 6.360947 4.857873 6.468657 6.251111 7.593525 6.967520 5.501250 9.010758 7.918291 6.022565 6.169043 9.350546 8.291324 9.755781 2.597810 2.419654 0.000000 2.710035 2.867319 2.122126 2.308583 3.848780 5.038217 4.132462 5.380428 4.425044 6.612004 4.240508 7.344896 2.984890 2.190715 1.103146 2.498625 4.931033 6.048311 4.887675 3.108373 4.717149 4.609559 5.833336 5.533404 4.242677 7.409499 6.494355 4.974972 4.787116 7.725991 6.842135 8.284855 3.093944 2.604384 1.806256 0.000000 4.777203 6.533334 2.336668 3.222575 1.020106 5.710737 5.831096 6.176156 5.841386 6.568479 6.493060 7.447287 5.875882 4.552950 3.814320 2.051714 2.169434 6.546985 4.784491 5.248310 6.886107 5.601429 7.172576 6.646909 4.934053 7.298450 5.779346 6.852636 7.445083 8.318312 7.014984 7.939577 4.353880 5.597428 4.293464 4.286487 0.000000 5.896874 7.501787 4.298483 3.689205 2.130460 4.597131 5.379044 4.940388 5.615124 4.803550 6.783763 5.755607 6.685420 6.238562 5.586996 3.226624 1.105618 5.204448 3.542708 5.158082 6.421309 4.689217 6.047194 6.119381 4.784388 5.374633 3.807609 7.213035 7.638516 6.745034 5.572498 6.015743 6.244824 7.303942 6.322143 5.653734 2.562423 0.000000 5.581655 6.690299 3.920852 2.449270 2.087384 3.758371 4.502515 3.672196 5.186142 3.715361 6.309165 4.461826 6.094428 5.871366 4.951096 2.540972 1.101596 4.608191 2.957505 4.085595 5.426877 3.155610 4.734936 5.837024 4.622385 4.561581 2.902924 6.984470 6.998733 5.393981 4.079786 4.923257 6.176341 6.820664 5.672706 4.704683 3.018202 1.793698 0.000000 6.599216 7.943582 4.279716 3.646452 2.133327 5.517313 6.205668 5.431324 6.718608 5.273485 7.743638 5.802505 7.362772 6.597734 5.578778 3.202263 1.105930 6.312156 4.629181 5.715098 7.167870 4.865915 6.484547 7.387812 5.994381 6.088024 4.335629 8.313331 8.531272 6.816397 5.301671 6.044108 6.675503 7.588592 6.068927 5.598438 2.591099 1.799396 1.792531 0.000000 C12H23NO4 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 0 222.1326999999999 AuxInfo=1/0/N:12,17,10,8,6,7,9,11,14,15,13,16,5,2,4,1,3/CRV:11.3,12.3,14.1,15.1/rA:40OO1OO1NCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s2s11;s1;s3s14;s3s4s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4864167 0.2799468 0.2008310 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= 11026 NPrTT= 55041 LenC2= 9911 LenP2D= 31228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.87D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.243860388064 -825.116938363675 0.126922024389 -825.505454236604 -0.388515872929 -825.488985028113 0.016469208490 -825.638850913128 -0.149865885015 -825.700220364264 -0.061369451137 -825.701412622387 -0.001192258123 -825.702067331559 -0.000654709172 -825.702087958273 -0.000020626714 -825.702456085673 -0.000368127400 -825.702454699833 0.000001385840 -825.702456648398 -0.000001948565 -825.702456636431 0.000000011968 -825.702456695759 -0.000000059328 -825.702456700468 -0.000000004709 -825.702456700818 -0.000000000351 -825.702456700837 -0.000000000019 -825.702456701 17 8.216767826910e+02 -4.519174351585e+03 1.576771522920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755468. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 1.45D+02 3.69D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 2.91D+01 1.91D+00. 120 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 7.36D-02 3.27D-02. 120 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.67D-05 3.57D-04. 56 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.26D-09 4.34D-06. 3 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.54D-13 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 539 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.390 -3.920 150.565 -7.167 7.110 128.275 232.858 8.130 239.582 -13.139 34.859 239.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2680.500S 2017-10-13T22:46:35.000+02:00 -18.80179 -18.79972 -18.75734 -18.74683 -14.03585 -10.04651 -10.02388 -9.96011 -9.95911 -9.93625 -9.90655 -9.89066 -9.87965 -9.87464 -9.87270 -9.87180 -9.87088 -1.00726 -1.00113 -0.92927 -0.92322 -0.85619 -0.73025 -0.71206 -0.69823 -0.66508 -0.65186 -0.61312 -0.59002 -0.55217 -0.54176 -0.51352 -0.50753 -0.49928 -0.48921 -0.44518 -0.43997 -0.42670 -0.41565 -0.41271 -0.40670 -0.39845 -0.39167 -0.38417 -0.37487 -0.37141 -0.36465 -0.36074 -0.35401 -0.35121 -0.34371 -0.32849 -0.31734 -0.31017 -0.30285 -0.29859 -0.29388 -0.28442 -0.27032 -0.26747 -0.26330 -0.25984 -0.25431 -0.24247 -0.23310 -0.22365 -0.22160 -0.04363 -0.00558 0.03653 0.05359 0.06781 0.07168 0.08746 0.09444 0.10623 0.11047 0.11469 0.12243 0.12357 0.12899 0.13455 0.14184 0.14782 0.15422 0.15580 0.15714 0.16102 0.16745 0.16923 0.17873 0.18178 0.18583 0.18669 0.19606 0.19740 0.20016 0.20319 0.20825 0.21723 0.22306 0.22422 0.23053 0.24268 0.24892 0.25415 0.25865 0.25975 0.26430 0.28145 0.28713 0.29151 0.29727 0.30271 0.30498 0.31344 0.31800 0.33407 0.34283 0.34907 0.36332 0.36551 0.37087 0.37926 0.38598 0.38923 0.39747 0.40368 0.41892 0.42165 0.43871 0.44538 0.45483 0.46847 0.48370 0.48868 0.49132 0.50686 0.51609 0.52383 0.54180 0.54633 0.56132 0.56753 0.58227 0.60591 0.66440 0.66715 0.72014 0.73964 0.75146 0.77320 0.79604 0.80121 0.82529 0.83810 0.84659 0.87154 0.87467 0.87741 0.89877 0.91742 0.93044 0.94508 0.94997 0.95716 0.97585 0.99695 1.01549 1.02346 1.03272 1.05197 1.06828 1.07723 1.08488 1.09072 1.10320 1.10638 1.11456 1.12255 1.14865 1.15541 1.17220 1.18560 1.19510 1.20722 1.21901 1.23470 1.27229 1.28179 1.30720 1.36237 1.38667 1.40753 1.53156 1.67725 1.69984 1.72279 1.73714 22.34225 22.40549 22.46541 22.52120 22.54096 22.58513 22.58935 22.62213 22.65081 22.66853 22.68844 22.70491 31.45948 41.50482 41.51387 41.54281 41.54508 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 O 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 H H H H -0.258570 -0.243992 -0.306420 -0.303466 -0.369464 -0.351552 -0.377457 -0.362266 -0.388695 -0.356513 -0.503403 -0.697375 0.263592 -0.286183 -0.287993 0.336392 -0.610727 0.179032 0.181767 0.244462 0.184676 0.218047 0.181227 0.200601 0.220528 0.192613 0.183179 0.228573 0.229276 0.210438 0.212447 0.210828 0.237285 0.229675 0.220378 0.278766 0.327649 0.228932 0.272012 0.231699 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 O O O O N C C C C C C C C C C C C -0.258570 -0.243992 -0.306420 -0.303466 -0.041816 0.009247 0.051681 0.037008 0.032434 0.019279 -0.045554 -0.063662 0.263592 0.180777 0.211152 0.336392 0.121917 0.00000 8.17056133e-02 1.11293437e+00 1.17227520e+00 1.71389970e+02 -3.91980243e+00 1.50565339e+02 -7.16713713e+00 7.10997584e+00 1.28275285e+02 -9.2073 -6.2390 -3.7576 -0.0007 -0.0005 0.0003 14.4713 19.9770 30.4402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8686 19.6936 30.4177 36.2563 50.3112 56.1639 79.2087 82.5025 90.1443 96.2345 112.3890 126.5687 146.4994 156.0722 199.0051 212.5095 228.8140 239.7651 251.7276 303.9084 326.1007 342.9149 401.6608 413.3832 443.8333 479.9589 495.9272 579.3984 586.6479 644.8779 660.6518 693.3032 723.2213 740.0529 748.5780 792.1151 818.2372 855.8615 864.1792 891.6464 901.7948 904.7964 968.6007 996.8088 1004.0971 1027.0949 1034.1825 1044.0634 1062.7895 1081.8170 1097.6643 1099.5922 1114.4551 1118.4867 1126.3065 1145.6360 1171.1760 1199.0012 1202.5973 1214.9143 1236.7734 1246.9359 1250.0101 1272.3537 1282.5598 1290.2464 1293.8509 1309.7477 1319.2520 1334.2682 1354.1090 1355.0159 1363.9378 1367.3770 1385.5492 1426.9145 1428.8582 1446.2346 1453.1129 1459.6280 1462.7034 1464.2535 1467.3451 1474.4320 1474.6764 1481.6471 1483.3358 1489.5160 1519.2144 1641.7590 1679.1686 2946.8818 2953.7740 2963.5311 2966.4623 2971.1770 2979.3625 2980.4795 2991.3956 2998.8817 3003.6449 3017.1152 3025.5142 3027.3291 3036.1724 3054.5196 3056.9864 3068.0913 3068.6384 3082.0246 3094.2110 3111.1970 3114.1060 3577.0313 4.0771 4.5010 4.1577 3.8363 9.4464 1.7731 2.0332 2.9850 2.8493 1.8519 3.0869 1.9147 2.5967 3.1202 2.5187 4.3621 1.1271 2.9148 4.1165 2.9659 4.1477 2.7128 2.4237 3.1142 3.5402 3.5061 3.0054 1.1156 3.7915 5.3716 2.5013 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