Gaussian 09 GINC-KIMIK2132 CBGUSER 000051673 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.20836099999985 0 1 AuxInfo=1/0/N:12,17,13,11,9,8,10,15,14,16,7,5,6,4,3,2,1/CRV:10.3,11.1,12.1,15.4/rA:38SSP4OO1OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;;;s8;s4s8;s9;s11;s3;s1s2;s2;s6s7s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10765.inp" -scrdir="/scratch/" chk=000051673.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000051673 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 32 32 31 16 16 16 16 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 3 14 14 15 4 5 13 10 16 17 16 9 10 18 19 11 20 21 22 23 12 24 25 26 27 28 29 30 31 32 33 16 34 35 36 37 38 2.0978 1.8098 1.8122 1.8082 1.6224 1.506 1.7929 1.4161 1.3685 1.4314 1.2232 1.5271 1.5221 1.0968 1.0959 1.5283 1.097 1.0967 1.0936 1.0943 1.5205 1.0962 1.0962 1.0944 1.0947 1.0945 1.0937 1.0936 1.0933 1.0927 1.0933 1.508 1.0942 1.0937 1.0933 1.0943 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 14 1 1 1 4 4 5 3 16 9 9 9 10 10 18 8 8 8 11 11 20 4 4 4 8 8 22 9 9 9 12 12 24 11 11 11 26 26 27 3 3 3 29 29 30 1 1 1 2 2 32 2 2 2 16 16 34 6 6 7 6 6 6 36 36 37 1 2 3 3 3 3 3 3 4 6 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 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 15 4 5 13 5 13 13 10 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 32 33 32 33 33 16 34 35 34 35 35 7 15 15 36 37 38 37 38 38 105.0886 98.568 111.5092 110.5727 108.3982 111.6335 103.7158 110.7767 120.9979 115.5712 111.6777 108.8119 110.1102 109.291 109.2354 107.6226 111.3414 109.4754 110.2338 109.4574 109.1783 107.0545 108.853 110.7559 108.6882 110.3211 109.769 108.4303 111.4909 109.8199 109.9272 109.1969 109.0686 107.2355 110.9239 111.0278 110.2864 108.3486 108.0426 108.1064 110.1857 110.2496 111.2709 108.3499 108.1762 108.5264 111.0305 108.466 108.5419 110.0952 109.6318 109.03 111.3617 107.7247 110.192 108.1794 110.1252 109.1807 125.4262 108.268 126.3058 108.085 110.6087 109.9503 108.6262 108.7234 110.7747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 3 15 15 15 14 14 14 1 5 13 1 1 1 4 4 4 5 5 5 3 3 3 17 17 16 16 16 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 24 24 24 25 25 25 2 2 34 34 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 3 3 3 14 14 14 14 14 14 15 15 15 4 4 4 13 13 13 13 13 13 13 13 13 10 10 10 16 16 17 17 17 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 16 16 16 16 16 16 4 5 13 2 32 33 1 32 33 16 34 35 10 10 10 29 30 31 29 30 31 29 30 31 8 22 23 7 15 36 37 38 11 20 21 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 6 7 6 7 6 7 -66.4458 58.3863 179.9969 179.2727 58.1769 -60.1557 -179.8255 -59.6928 60.2497 80.002 -161.5271 -42.5111 -56.4418 179.321 60.0064 -64.0371 176.4153 55.9479 177.3477 57.8001 -62.6673 57.4481 -62.0995 177.4331 159.9985 38.5423 -80.477 -0.0031 -179.9222 174.418 55.6173 -67.0416 -178.2778 -57.1128 60.3963 60.993 -177.8421 -60.333 -56.7384 64.4265 -178.0644 -60.6449 61.0762 -179.4945 59.8044 -178.4744 -59.0451 177.3111 -60.9677 58.4616 178.6208 -60.2117 57.5424 57.4454 178.6129 -63.633 -59.4394 61.7281 179.4822 -61.0476 59.4862 179.2927 177.4226 -62.0436 57.7629 60.5304 -178.9359 -59.1294 179.8336 -0.0845 61.6359 -118.2823 -57.6148 122.467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 228 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 38 38 38 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= 12246 NPrTT= 58387 LenC2= 10540 LenP2D= 31141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.33D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00275 0.00297 0.00364 0.00441 0.00490 0.00671 0.00763 0.01100 0.01167 0.01427 0.01999 0.02202 0.02979 0.03565 0.03613 0.03797 0.04404 0.04880 0.04892 0.04914 0.05572 0.05673 0.05796 0.06026 0.06386 0.06500 0.06791 0.07237 0.07505 0.08367 0.08398 0.08572 0.08810 0.09236 0.10100 0.10299 0.10771 0.11691 0.11791 0.12114 0.12270 0.12366 0.12425 0.12832 0.14301 0.14458 0.14803 0.15140 0.15899 0.15969 0.16027 0.16054 0.16115 0.16224 0.16438 0.16605 0.16875 0.18179 0.19633 0.20410 0.21772 0.22119 0.22365 0.23550 0.24331 0.24868 0.25200 0.25365 0.25985 0.26319 0.27122 0.29057 0.29770 0.30001 0.30319 0.30932 0.32239 0.33497 0.34009 0.34030 0.34073 0.34120 0.34139 0.34207 0.34271 0.34313 0.34336 0.34365 0.34368 0.34404 0.34413 0.34435 0.34477 0.34564 0.34686 0.34825 0.35106 0.35229 0.36156 0.37811 0.40740 0.44815 0.48303 0.51530 0.66658 0.93984 0.96883 RFO step: Lambda=-1.97315257D-08. 1 2 0.00127534 0.00000090 0.00000056 0.00000002 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 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 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 4.39081 3.57484 3.57122 3.59258 3.26836 3.03214 3.50067 2.82663 2.63807 2.80539 2.37017 2.91748 2.89454 2.09368 2.09867 2.92061 2.09650 2.09252 2.09320 2.08635 2.91726 2.09661 2.09722 2.09049 2.09036 2.08934 2.07998 2.08117 2.07820 2.07749 2.07636 2.85802 2.07731 2.08959 2.07629 2.08403 2.08420 1.67359 1.73757 1.80846 1.94058 1.87242 2.04100 1.73428 2.04147 2.10400 2.01652 1.99346 1.92287 1.91467 1.89250 1.87637 1.85865 1.96454 1.91058 1.91413 1.90992 1.91241 1.84866 1.91204 1.91878 1.83368 1.94248 1.94863 1.90519 1.96773 1.90537 1.90904 1.91256 1.91135 1.85433 1.93638 1.93621 1.94681 1.87582 1.88252 1.88335 1.88253 1.90321 1.90087 1.93190 1.91958 1.92491 1.99876 1.83154 1.92095 1.90197 1.88607 1.92394 1.94865 1.84565 1.85220 1.94066 1.93991 1.93283 2.14646 1.93605 2.20066 1.82833 1.92122 1.92369 1.94219 1.94202 1.90553 -2.54520 -0.33854 1.91374 -1.22432 2.97415 0.90440 2.11558 -2.12279 -0.03206 1.26788 -2.90231 -0.84837 1.19754 -0.94400 3.12564 -1.11759 3.06664 0.96524 -2.99436 1.18987 -0.91153 1.07560 -1.02336 -3.12475 2.08162 -0.05820 -2.10604 -0.00287 3.13255 -3.13103 1.06256 -1.04037 3.09913 -1.05593 0.96529 0.96432 3.09245 -1.16953 -1.07639 1.05173 3.07294 -1.26112 0.86453 2.99828 0.89020 3.01585 -1.13358 2.89325 -1.26428 0.86947 3.12449 -1.02875 0.99347 0.99599 3.12594 -1.13502 -1.02388 1.10607 3.12829 -1.04856 1.03519 3.13538 3.10874 -1.09070 1.00949 1.08115 -3.11828 -1.01810 2.04969 -1.09831 -0.00708 3.12810 -2.16898 0.96621 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00019 -0.00011 0.00003 0.00013 -0.00011 -0.00004 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 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-0.00035 -0.00031 -0.00031 -0.00037 -0.00034 -0.00033 -0.00002 -0.00008 -0.00003 -0.00002 -0.00009 -0.00003 0.00001 -0.00005 0.00000 -0.00023 -0.00023 -0.00024 -0.00028 -0.00028 -0.00029 -0.00026 -0.00027 -0.00028 0.00014 0.00011 0.00008 0.00015 0.00012 0.00009 0.00013 0.00010 0.00007 -0.00107 -0.00098 -0.00091 -0.00083 -0.00115 -0.00107 -0.00002 -0.00002 -0.00003 0.00012 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00001 0.00005 0.00005 -0.00009 -0.00007 0.00005 0.00001 0.00003 -0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00006 0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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-0.00042 -0.00040 -0.00038 -0.00037 -0.00035 -0.00044 -0.00044 -0.00042 0.00007 -0.00003 0.00003 0.00002 -0.00007 -0.00002 0.00007 -0.00002 0.00003 -0.00029 -0.00030 -0.00030 -0.00032 -0.00033 -0.00033 -0.00031 -0.00033 -0.00032 0.00016 0.00014 0.00011 0.00018 0.00017 0.00014 0.00015 0.00013 0.00010 -0.00173 -0.00157 -0.00154 -0.00138 -0.00184 -0.00168 4.39098 3.57472 3.57122 3.59283 3.26825 3.03208 3.50067 2.82662 2.63812 2.80534 2.37019 2.91748 2.89455 2.09367 2.09867 2.92063 2.09649 2.09255 2.09320 2.08633 2.91726 2.09661 2.09723 2.09047 2.09037 2.08933 2.07997 2.08118 2.07820 2.07749 2.07637 2.85796 2.07730 2.08953 2.07629 2.08404 2.08421 1.67361 1.73763 1.80855 1.94050 1.87244 2.04096 1.73436 2.04144 2.10409 2.01649 1.99333 1.92289 1.91472 1.89253 1.87639 1.85867 1.96461 1.91058 1.91410 1.90988 1.91237 1.84869 1.91195 1.91881 1.83372 1.94237 1.94871 1.90525 1.96767 1.90537 1.90904 1.91258 1.91139 1.85433 1.93639 1.93620 1.94680 1.87581 1.88256 1.88334 1.88254 1.90317 1.90093 1.93192 1.91958 1.92488 1.99882 1.83158 1.92087 1.90196 1.88605 1.92395 1.94847 1.84555 1.85212 1.94073 1.94007 1.93293 2.14644 1.93606 2.20067 1.82833 1.92127 1.92370 1.94219 1.94200 1.90550 -2.54503 -0.33842 1.91377 -1.22420 2.97422 0.90447 2.11581 -2.12246 -0.03174 1.26807 -2.90220 -0.84822 1.19751 -0.94396 3.12569 -1.11804 3.06619 0.96482 -2.99494 1.18929 -0.91208 1.07502 -1.02393 -3.12530 2.08177 -0.05787 -2.10582 -0.00265 3.13292 -3.13166 1.06190 -1.04102 3.09871 -1.05634 0.96489 0.96394 3.09207 -1.16988 -1.07684 1.05129 3.07253 -1.26105 0.86450 2.99831 0.89023 3.01578 -1.13359 2.89332 -1.26431 0.86950 3.12420 -1.02905 0.99318 0.99568 3.12561 -1.13535 -1.02419 1.10575 3.12797 -1.04840 1.03533 3.13549 3.10892 -1.09053 1.00963 1.08130 -3.11815 -1.01800 2.04796 -1.09988 -0.00862 3.12672 -2.17081 0.96453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.007037 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.029283e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 3 14 14 15 4 5 13 10 16 17 16 9 10 18 19 11 20 21 22 23 12 24 25 26 27 28 29 30 31 32 33 16 34 35 36 37 38 2.3235 1.8917 1.8898 1.9011 1.7295 1.6045 1.8525 1.4958 1.396 1.4846 1.2542 1.5439 1.5317 1.1079 1.1106 1.5455 1.1094 1.1073 1.1077 1.104 1.5437 1.1095 1.1098 1.1062 1.1062 1.1056 1.1007 1.1013 1.0997 1.0994 1.0988 1.5124 1.0993 1.1058 1.0987 1.1028 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 14 1 1 1 4 4 5 3 16 9 9 9 10 10 18 8 8 8 11 11 20 4 4 4 8 8 22 9 9 9 12 12 24 11 11 11 26 26 27 3 3 3 29 29 30 1 1 1 2 2 32 2 2 2 16 16 34 6 6 7 6 6 6 36 36 37 1 2 3 3 3 3 3 3 4 6 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 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 15 4 5 13 5 13 13 10 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 32 33 32 33 33 16 34 35 34 35 35 7 15 15 36 37 38 37 38 38 95.8895 99.5554 103.6174 111.1873 107.2818 116.9408 99.3667 116.9674 120.5502 115.5379 114.2167 110.1723 109.7026 108.4324 107.5078 106.4927 112.5599 109.4679 109.6717 109.4303 109.573 105.9205 109.5521 109.9378 105.0621 111.2957 111.6481 109.1594 112.7427 109.1697 109.3797 109.5819 109.5122 106.2454 110.9464 110.9367 111.544 107.4765 107.8606 107.9082 107.8611 109.0461 108.9118 110.69 109.9839 110.2891 114.5203 104.9393 110.0625 108.9748 108.0641 110.2334 111.6496 105.7478 106.1233 111.1916 111.1484 110.7427 122.9831 110.9274 126.0884 104.7556 110.0779 110.2194 111.2791 111.2693 109.1789 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 3 3 3 15 15 15 14 14 14 1 5 13 1 1 1 4 4 4 5 5 5 3 3 3 17 17 16 16 16 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 24 24 24 25 25 25 2 2 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 3 3 3 14 14 14 14 14 14 15 15 15 4 4 4 13 13 13 13 13 13 13 13 13 10 10 10 16 16 17 17 17 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 16 16 16 16 16 4 5 13 2 32 33 1 32 33 16 34 35 10 10 10 29 30 31 29 30 31 29 30 31 8 22 23 7 15 36 37 38 11 20 21 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 6 7 6 7 6 -145.8292 -19.3971 109.6492 -70.1485 170.4061 51.8181 121.2136 -121.6267 -1.8367 72.644 -166.2903 -48.6081 68.6138 -54.0873 179.0861 -64.0332 175.7053 55.3042 -171.5641 68.1744 -52.2266 61.6273 -58.6341 -179.0352 119.2678 -3.3344 -120.6675 -0.1645 179.4819 -179.3948 60.88 -59.6086 177.5673 -60.5001 55.3068 55.2515 177.1841 -67.009 -61.6729 60.2598 176.0667 -72.257 49.5339 171.789 51.0049 172.7957 -64.9491 165.771 -72.4381 49.8171 179.0199 -58.9429 56.9219 57.066 179.1032 -65.032 -58.664 63.3732 179.238 -60.0779 59.3122 179.6441 178.1177 -62.4923 57.8396 61.9455 -178.6644 -58.3326 117.4386 -62.9285 -0.4059 179.227 -124.2732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.20836099999985 AuxInfo=1/0/N:12,17,13,11,9,8,10,15,14,16,7,5,6,4,3,2,1/CRV:10.3,11.1,12.1,15.4/rA:38SSP4OO1OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;;;s8;s4s8;s9;s11;s3;s1s2;s2;s6s7s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985559 0.000000 2.097767 4.780447 0.000000 3.086798 5.318962 1.622354 0.000000 2.981414 5.190221 1.505973 2.588718 0.000000 6.222491 3.954584 7.235738 7.041680 7.348084 0.000000 4.776957 2.974007 5.931747 5.609948 6.487164 2.304319 0.000000 4.676054 6.194100 3.911546 2.390643 4.938873 7.075384 5.364054 0.000000 4.599976 5.387851 4.244006 2.901048 5.059086 5.643591 4.077001 1.527092 0.000000 3.521749 5.625658 2.646451 1.416091 3.909122 7.340172 5.569414 1.522113 2.523101 0.000000 6.085823 6.489840 5.729551 4.314029 6.430696 5.870368 4.547373 2.523198 1.528330 3.879592 0.000000 6.532881 6.253210 6.478532 5.265738 7.006371 4.759231 3.849654 3.876053 2.519994 5.042479 1.520494 0.000000 3.160611 6.131779 1.792940 2.688130 2.719963 8.928341 7.440815 4.644190 5.435329 3.178661 6.891539 7.865257 0.000000 1.809791 1.812242 3.106853 3.637684 3.472239 4.485454 3.395079 4.885494 4.235110 4.209546 5.526197 5.567497 4.660498 0.000000 4.421569 1.808204 5.816943 6.098659 5.944863 2.332532 2.440201 6.750659 5.611565 6.519592 6.402186 5.769724 7.404236 2.744126 0.000000 4.997009 2.744091 6.186364 6.070692 6.481767 1.368544 1.223218 6.186866 4.868973 6.285077 5.372140 4.543232 7.803699 3.348643 1.507974 0.000000 7.146142 5.113117 7.991832 7.523648 8.199613 1.431417 2.711468 7.118737 5.613613 7.663249 5.463512 4.130867 9.662945 5.497438 3.669171 2.369170 0.000000 5.398281 7.035619 4.254632 2.637688 5.066601 7.690560 6.185132 1.096838 2.148323 2.150112 2.758597 4.171342 4.902613 5.590422 7.480299 6.920330 7.680849 0.000000 5.310597 6.733010 4.753635 3.334102 5.910137 7.602953 5.723292 1.095949 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9.148266 9.036975 8.796597 8.904112 10.205462 4.984362 6.191203 5.557204 0.000000 2.492383 2.463003 3.121431 4.384834 2.680794 4.350744 2.617061 5.681616 5.563025 4.558356 7.036581 7.404058 4.555804 1.098760 2.678387 2.960907 5.230352 6.473461 6.237074 5.035140 5.218386 3.726977 5.113389 7.655714 7.539971 7.066208 7.182451 8.507270 4.441956 5.284470 5.137002 1.803161 0.000000 5.126083 2.440693 4.631625 6.312201 3.746174 2.424524 3.342174 7.865217 7.243375 7.094606 8.427355 8.270271 4.888473 3.839187 1.099263 2.167418 3.908458 8.400253 8.719551 6.935920 6.424172 6.586367 7.888192 8.874602 9.267892 8.053390 7.586414 9.275710 4.157382 5.235543 5.821358 4.572464 3.744044 0.000000 4.015450 2.450410 3.274933 4.838203 2.106285 3.175887 2.815271 6.162610 5.552179 5.426428 6.808822 6.776472 4.113509 2.888505 1.105761 2.171816 4.455495 6.793129 6.963698 5.178042 4.834454 4.850506 6.273559 7.335736 7.581105 6.526007 6.229028 7.833249 3.756178 4.473880 5.069372 3.818674 2.424698 1.814413 0.000000 8.416354 5.725045 8.409786 9.952469 7.202460 2.059603 3.798992 10.938727 10.096257 10.286706 11.110291 10.601153 9.108713 6.604876 4.455064 3.315274 1.098726 11.724935 11.538294 9.408553 9.538108 9.463843 11.090040 11.840100 11.755145 9.991123 10.082793 11.503232 8.452885 9.456024 10.021838 6.767109 6.217698 4.341580 5.184843 0.000000 7.418824 4.989211 7.847582 9.344706 6.799237 2.131712 2.724144 10.368123 9.725802 9.552198 10.886690 10.594201 8.752808 5.533234 4.126047 2.732357 1.102823 11.221486 10.877913 8.971581 9.283202 8.644676 10.234881 11.662088 11.431804 9.950604 10.207064 11.569821 8.151473 9.276982 9.554750 5.457817 5.199962 4.406131 4.897569 1.817387 0.000000 7.677625 5.515568 7.643790 9.022143 6.331166 2.133560 2.710809 9.705211 8.848176 9.130368 9.838332 9.353649 8.664820 5.894419 4.117367 2.725361 1.102912 10.580701 10.191262 8.046304 8.438287 8.226564 9.940387 10.664659 10.375511 8.640306 8.978649 10.259202 8.199154 9.012263 9.577546 6.066198 5.264955 4.397172 4.563580 1.817354 1.797720 0.000000 0.3952847 0.1613363 0.1288729 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 58387 LenC2= 10091 LenP2D= 29337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.23D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1830.10564445797 -1829.57066949665 0.534974961317 -1830.41332416387 -0.842654667219 -1830.64328393976 -0.229959775890 -1830.72440843497 -0.081124495206 -1830.73957541063 -0.015166975665 -1830.74130048228 -0.001725071652 -1830.74198830737 -0.000687825084 -1830.74205571041 -0.000067403047 -1830.74206581410 -0.000010103690 -1830.74206898499 -0.000003170890 -1830.74228482876 -0.000215843767 -1830.74228496618 -0.000000137418 -1830.74228487853 0.000000087644 -1830.74228524718 -0.000000368645 -1830.74228526277 -0.000000015589 -1830.74228526321 -0.000000000447 -1830.74228526326 -0.000000000041 -1830.74228526324 0.000000000016 -1830.74228526 19 1.826107271658e+03 -7.795823373901e+03 2.403249007393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.76434635e-01 1.16434859e+00 -6.47042408e-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 16 16 15 8 8 8 8 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 -0.006976910 -0.032464226 -0.066829683 0.005155170 -0.028370643 -0.033725075 0.032682974 -0.009843903 -0.008149738 -0.018383739 0.042301465 0.021042435 -0.006333592 -0.030640034 0.091364275 -0.006135736 -0.015638550 0.011090734 0.010546367 0.029779594 -0.021483258 -0.000782177 -0.006611537 0.004654059 0.000657800 0.005576172 -0.001684723 0.002583991 0.027113215 -0.020451785 -0.001626598 -0.004072827 0.000468729 -0.005815285 0.004377484 -0.000084086 0.016973861 -0.007287242 -0.026410832 -0.002842011 0.019246424 0.032365591 -0.004539447 0.002415611 0.004455358 -0.001917353 -0.022123725 0.015087600 -0.014842497 0.020864199 0.002134701 0.004978087 0.003651816 0.003613735 0.001217197 0.003450312 -0.006828947 -0.004864447 -0.004580168 -0.005589392 0.001523724 -0.003626653 0.005267035 -0.005907772 -0.005466128 -0.008936924 0.009565998 0.002149870 -0.004586088 0.004989528 0.004728376 0.004643791 0.001739132 0.004681216 -0.006535749 -0.003490112 -0.004834713 -0.004538682 -0.000909346 -0.004222712 0.006655479 -0.005808744 0.005620199 0.001859340 0.001176010 -0.004860725 0.000388111 -0.000809722 0.003715426 0.006039102 0.003756044 0.001754505 -0.006819826 -0.003146707 0.006328507 0.000340708 0.000431608 -0.001857606 0.006281216 -0.002533935 -0.005754255 0.001190867 -0.002423231 -0.002086191 0.007036354 -0.002880887 -0.004028650 0.004063401 0.000903773 0.003936237 -0.006024866 0.004088985 0.006679857 -0.001362971 0.091364275 0.015966606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1830.81230684300 -1830.81231431707 -0.000007474073 -1830.81231407164 0.000000245434 -1830.81231436312 -0.000000291478 -1830.81231438110 -0.000000017979 -1830.81231438640 -0.000000005304 -1830.81231438676 -0.000000000356 -1830.81231438678 -0.000000000028 -1830.81231438676 0.000000000024 -1830.81231439 9 1.824204374415e+03 -7.661177841990e+03 2.337731899210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097329 -88.091078 -76.481707 -18.811616 -18.795781 -18.762403 -18.752780 -10.032005 -9.957854 -9.954273 -9.951594 -9.932157 -9.926591 -9.897967 -9.887109 -9.883894 -9.876211 -7.697725 -7.691359 -6.453955 -5.720634 -5.716905 -5.714949 -5.710115 -5.707050 -5.700107 -4.671243 -4.670159 -4.668214 -1.010429 -0.949478 -0.932094 -0.884151 -0.749515 -0.726509 -0.710189 -0.695485 -0.673516 -0.660853 -0.616690 -0.610598 -0.561391 -0.545989 -0.515837 -0.510864 -0.503921 -0.449890 -0.444943 -0.431777 -0.425413 -0.420839 -0.415980 -0.409826 -0.403727 -0.395068 -0.391740 -0.382107 -0.375768 -0.370616 -0.360881 -0.357074 -0.354534 -0.344851 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2.369926 2.526569 2.457700 2.139888 2.584415 2.504046 2.653540 2.590297 2.556480 2.581325 2.517706 2.675657 2.637588 2.422890 2.747744 2.871544 2.649059 2.888372 2.855024 2.967111 2.878095 2.870955 2.986931 2.992396 3.047405 3.042790 2.920699 3.043791 2.965623 3.049066 3.007832 2.921456 2.781555 2.636921 2.536880 2.683860 2.637614 2.619688 2.615011 2.700181 2.676006 2.666379 2.589913 2.778699 2.787450 2.603195 2.795786 2.899595 2.957188 2.757260 2.734571 3.184015 4.226994 5.031813 5.057296 5.350671 11.477214 11.495338 11.541466 13.856954 13.854733 13.885470 13.837958 13.859147 13.876344 25.452574 29.648710 29.715632 57.405415 57.411811 57.391351 57.393174 57.394535 57.407617 57.388575 57.398899 57.384587 57.371791 105.852649 105.848940 105.849757 105.843216 431.416166 495.059770 495.222602 1.824204374415D+03 PT14361.400S 2017-05-15T19:02:09.000+02:00 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 S S P O O O O 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 0.027335 0.310482 0.949485 -0.474872 -0.606883 -0.227420 -0.208379 -0.389751 -0.342418 -0.305113 -0.360659 -0.710513 -0.930541 -0.867882 -0.823774 0.322204 -0.533938 0.215188 0.200935 0.199325 0.220858 0.222875 0.222283 0.200023 0.194740 0.232450 0.201641 0.215039 0.292210 0.299466 0.255318 0.332169 0.329741 0.308101 0.290892 0.241024 0.243555 0.254805 0.00000 -18.76240 -18.75278 -10.03200 -9.95785 -9.95427 -9.95159 -9.93216 -9.92659 -9.89797 -9.88711 -9.88389 -9.87621 -7.69772 -7.69136 -6.45395 -5.72063 -5.71690 -5.71495 -5.71011 -5.70705 -5.70011 -4.67124 -4.67016 -4.66821 -1.01043 -0.94948 -0.93209 -0.88415 -0.74952 -0.72651 -0.71019 -0.69548 -0.67352 -0.66085 -0.61669 -0.61060 -0.56139 -0.54599 -0.51584 -0.51086 -0.50392 -0.44989 -0.44494 -0.43178 -0.42541 -0.42084 -0.41598 -0.40983 -0.40373 -0.39507 -0.39174 -0.38211 -0.37577 -0.37062 -0.36088 -0.35707 -0.35453 -0.34485 -0.34302 -0.32204 -0.31559 -0.30847 -0.30519 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74112 1.22723 0.97909 1.00790 1.07960 0.88744 1.79240 1.80751 1.79325 0.21205 0.21011 0.21266 0.61855 0.80636 0.61384 0.45031 0.90935 0.64294 0.74108 1.22730 0.97832 1.00826 1.07814 0.86692 1.80366 1.79495 1.79543 0.21079 0.21214 0.21159 0.75713 0.64628 0.65835 0.78416 0.52544 0.49862 0.74232 1.22719 0.95542 1.02620 1.02479 0.47405 1.83017 1.82893 1.82961 0.16495 0.16606 0.16560 0.56757 0.54247 0.55005 0.15101 0.34889 0.42977 1.13246 0.85937 0.93836 0.96099 1.13511 1.01277 1.24192 0.44947 0.29347 0.48937 1.13270 0.85914 0.95834 1.02656 1.01512 1.17279 1.12444 0.37774 0.49937 0.46364 1.13244 0.85925 0.95717 0.88310 0.97500 1.21739 1.21396 0.16043 0.43408 0.43120 1.13254 0.85917 0.97604 0.85758 1.29833 1.03853 1.03886 0.43840 0.31615 0.29182 1.17430 0.81422 0.72737 0.60806 0.90587 0.87747 0.87979 0.16633 0.09964 0.09843 1.17430 0.81427 0.72552 0.61051 0.88193 0.90052 0.87483 0.12599 0.14163 0.08749 1.17448 0.81415 0.74868 0.63094 0.96474 0.71339 0.88389 0.19186 0.02197 0.13480 1.17431 0.81429 0.72477 0.60636 0.88720 0.88732 0.87464 0.13845 0.14705 0.08825 1.17426 0.81437 0.72490 0.68529 0.88978 0.91753 0.89242 0.18013 0.22897 0.18552 1.17417 0.81435 0.71917 0.80820 0.92290 0.90263 0.92886 0.19031 0.19898 0.20551 1.17440 0.81422 0.71425 0.90296 0.80081 0.88193 0.93233 0.15121 0.21501 0.26569 1.17426 0.81413 0.71253 0.87005 0.85423 0.95455 0.86277 0.14184 0.25697 0.18772 1.17469 0.81404 0.81267 0.19986 0.86864 0.76461 0.79068 -0.01190 0.10385 0.11002 1.17437 0.81435 0.75187 0.67424 0.69649 0.97274 0.95949 0.07953 0.19553 0.18789 0.51065 0.27552 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-0.000002582 -0.000003934 279.20836099999985 AuxInfo=1/0/N:12,13,11,9,8,10,5,4,3;17,15,14,16,7,6,1,2/CRV:7.1;4.3,5.1,7.1/rA:38S1SPOO1OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s4s8;s9;s11;s3;s1s2;s2;s6s7s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000051673 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H21O4PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.20836099999985 0 1 AuxInfo=1/0/N:12,13,11,9,8,10,5,4,3;17,15,14,16,7,6,1,2/CRV:7.1;4.3,5.1,7.1/rA:38S1SPOO1OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s4s8;s9;s11;s3;s1s2;s2;s6s7s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15188.inp" -scrdir="/scratch/" chk=000051673-Freq.chk nprocshared=8 mem=31GB #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 000051673 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 32 32 31 16 16 16 16 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000349 0.000078 0.074371 0.027711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.647470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.4292630967 236 528 236 80 80 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 38 38 38 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 0 279.20836099999985 AuxInfo=1/0/N:12,13,11,9,8,10,5,4,3;17,15,14,16,7,6,1,2/CRV:7.1;4.3,5.1,7.1/rA:38S1SPOO1OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s4s8;s9;s11;s3;s1s2;s2;s6s7s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180780 0.000000 2.323514 3.754086 0.000000 3.206601 5.417718 1.729541 0.000000 3.266209 3.596204 1.604539 2.842622 0.000000 6.449327 3.781939 6.374194 7.954160 5.238143 0.000000 5.036411 3.352181 5.364379 6.734664 4.327179 2.329880 0.000000 5.181888 7.323076 3.839498 2.473274 4.120789 9.112626 7.684158 0.000000 5.661853 7.173934 3.967965 3.140860 3.661096 8.373558 7.149803 1.543865 0.000000 3.722898 6.165321 2.803325 1.495788 3.448436 8.382553 6.843093 1.531726 2.582579 0.000000 7.196360 8.604181 5.408000 4.498256 5.029097 9.501733 8.410277 2.569627 1.545521 3.951991 0.000000 7.980353 8.866736 6.080707 5.539100 5.330276 9.167978 8.331803 3.949296 2.572262 5.154479 1.543748 0.000000 3.374571 4.194636 1.852476 2.732376 2.949924 7.067467 6.568952 5.028177 5.174769 4.183294 6.400089 7.019506 0.000000 1.891725 1.889809 3.143148 4.489439 3.172230 4.708309 3.244544 6.155801 6.224135 4.871838 7.738390 8.209916 4.280249 0.000000 4.331768 1.901114 4.054021 5.708029 3.126799 2.396760 2.468840 7.182803 6.638793 6.335672 7.911735 7.861484 4.690584 2.894548 0.000000 5.148980 2.832511 5.185547 6.724033 4.108111 1.396006 1.254242 7.896769 7.281278 7.084371 8.513883 8.355546 6.091215 3.402122 1.512401 0.000000 7.505314 5.007756 7.600175 9.101713 6.409192 1.484550 2.733959 10.051616 9.275494 9.357463 10.350203 9.938208 8.450820 5.672599 3.769751 2.437132 0.000000 5.674729 7.871545 4.191043 2.627534 4.694639 9.850974 8.557862 1.107929 2.188774 2.155656 2.787695 4.240324 5.004770 6.834384 7.811396 8.665167 10.875619 0.000000 5.803235 8.092784 4.770683 3.406254 5.003801 9.780418 8.182314 1.110565 2.184711 2.145469 2.832007 4.256793 6.060865 6.757214 7.964304 8.536896 10.610667 1.777493 0.000000 5.543317 6.885917 4.112650 3.594129 3.512439 7.774578 6.407394 2.180825 1.109417 2.840383 2.181792 2.794456 5.580054 5.833062 6.236775 6.672024 8.550209 3.101404 2.517397 0.000000 5.317931 6.516974 3.324306 2.803665 2.936345 7.759258 6.775725 2.181887 1.107316 2.803055 2.182071 2.808402 4.332574 5.817845 5.930481 6.728019 8.776563 2.570135 3.099102 1.769436 0.000000 3.369624 5.635457 2.789807 2.143429 3.082455 7.619904 5.921291 2.192146 2.784315 1.107672 4.254084 5.257489 4.485196 4.187369 5.723295 6.291249 8.494724 3.088758 2.582932 2.594266 3.031851 0.000000 3.863323 6.682435 3.472774 2.077162 4.377221 9.175104 7.530698 2.193813 3.537272 1.104048 4.758817 6.079837 4.680934 5.270604 7.100807 7.837659 10.131421 2.546650 2.437065 3.807697 3.849636 1.802382 0.000000 7.526309 9.028328 5.620493 4.554606 5.463670 10.165068 9.178741 2.801789 2.178461 4.221985 1.109479 2.182239 6.330729 8.251737 8.437150 9.187140 11.109779 2.562149 3.179770 3.094953 2.531549 4.766319 4.928610 0.000000 7.688593 9.308417 6.124577 5.077278 5.804287 10.194310 8.923938 2.789249 2.181422 4.239676 1.109800 2.181579 7.246966 8.268984 8.669799 9.161577 10.949716 3.080436 2.595799 2.545057 3.096610 4.497132 4.884085 1.775251 0.000000 7.944754 8.687404 6.225527 5.850719 5.282335 8.671670 7.751608 4.269364 2.839856 5.326269 2.197258 1.106238 7.370777 7.967862 7.576801 7.879596 9.308804 4.801297 4.458258 2.608672 3.174914 5.200421 6.274810 3.108020 2.545724 0.000000 7.780679 8.377008 5.721236 5.396507 4.895624 8.628255 8.036586 4.275393 2.833690 5.308333 2.197085 1.106172 6.461416 7.942358 7.299355 7.900671 9.488825 4.483894 4.822339 3.144808 2.617766 5.431193 6.306722 2.550012 3.107607 1.783918 0.000000 9.053050 9.952170 7.127945 6.497172 6.415812 10.145879 9.372599 4.767963 3.536842 6.089713 2.204342 1.105633 7.972741 9.315148 8.910836 9.388564 10.879896 4.918585 4.954728 3.815118 3.822779 6.260743 6.948606 2.528965 2.531151 1.787859 1.788347 0.000000 3.504373 3.504883 2.427737 3.695268 3.198701 6.436728 6.199711 5.984867 6.007539 5.073918 7.254084 7.728787 1.100678 4.040349 4.109185 5.576227 7.863732 6.047722 7.004709 6.290045 5.117760 5.206143 5.584177 7.251966 8.129257 7.999544 7.094994 8.702601 0.000000 4.362859 5.001155 2.444599 2.981891 3.196824 7.459472 7.121160 4.942222 4.914136 4.421473 5.946192 6.474032 1.101308 5.168552 5.161856 6.575053 8.857612 4.779494 6.033823 5.462387 3.968431 4.845276 5.029711 5.756523 6.878568 6.944597 5.823721 7.353942 1.811334 0.000000 3.432501 4.791524 2.441654 2.832239 3.837441 7.971105 7.346012 5.223091 5.661978 4.281012 6.877489 7.675009 1.099737 4.713973 5.580694 6.948048 9.336233 5.067778 6.194359 6.145458 4.943605 4.733012 4.526582 6.714505 7.644420 8.083413 7.200679 8.596751 1.802296 1.806171 0.000000 2.420638 2.476093 4.139656 5.332496 4.230155 5.047385 3.418236 6.904698 7.072541 5.559743 8.594081 9.102404 5.249180 1.099363 3.634247 3.804572 5.806369 7.622883 7.390402 6.609884 6.768284 4.812339 5.810162 9.148266 9.036975 8.796597 8.904112 10.205463 4.984363 6.191202 5.557204 0.000000 2.492383 2.463003 3.121430 4.384834 2.680794 4.350744 2.617061 5.681616 5.563025 4.558356 7.036581 7.404058 4.555804 1.098760 2.678387 2.960908 5.230352 6.473460 6.237073 5.035140 5.218386 3.726977 5.113389 7.655714 7.539971 7.066207 7.182450 8.507270 4.441957 5.284470 5.137002 1.803162 0.000000 5.126083 2.440694 4.631625 6.312201 3.746174 2.424524 3.342175 7.865217 7.243375 7.094606 8.427355 8.270271 4.888472 3.839187 1.099263 2.167419 3.908457 8.400253 8.719551 6.935920 6.424173 6.586367 7.888192 8.874601 9.267892 8.053389 7.586414 9.275711 4.157382 5.235543 5.821358 4.572465 3.744045 0.000000 4.015450 2.450410 3.274933 4.838203 2.106285 3.175887 2.815271 6.162610 5.552179 5.426427 6.808822 6.776472 4.113509 2.888505 1.105761 2.171817 4.455495 6.793128 6.963697 5.178041 4.834454 4.850506 6.273558 7.335735 7.581104 6.526006 6.229027 7.833249 3.756178 4.473880 5.069372 3.818674 2.424698 1.814413 0.000000 8.416353 5.725046 8.409785 9.952469 7.202460 2.059603 3.798991 10.938727 10.096257 10.286705 11.110291 10.601153 9.108713 6.604876 4.455064 3.315274 1.098726 11.724935 11.538294 9.408553 9.538109 9.463844 11.090040 11.840099 11.755145 9.991122 10.082792 11.503232 8.452885 9.456024 10.021837 6.767110 6.217698 4.341580 5.184844 0.000000 7.418823 4.989211 7.847581 9.344705 6.799236 2.131711 2.724143 10.368123 9.725801 9.552197 10.886689 10.594200 8.752808 5.533234 4.126046 2.732356 1.102822 11.221485 10.877913 8.971580 9.283202 8.644676 10.234880 11.662087 11.431803 9.950603 10.207063 11.569821 8.151473 9.276981 9.554749 5.457817 5.199961 4.406131 4.897569 1.817387 0.000000 7.677624 5.515568 7.643790 9.022142 6.331166 2.133560 2.710809 9.705211 8.848176 9.130367 9.838332 9.353649 8.664819 5.894418 4.117366 2.725361 1.102912 10.580701 10.191262 8.046304 8.438288 8.226564 9.940386 10.664659 10.375511 8.640307 8.978650 10.259202 8.199154 9.012263 9.577545 6.066198 5.264955 4.397172 4.563580 1.817354 1.797718 0.000000 C10H21O4PS2 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 0 279.20836099999985 AuxInfo=1/0/N:12,13,11,9,8,10,5,4,3;17,15,14,16,7,6,1,2/CRV:7.1;4.3,5.1,7.1/rA:38S1SPOO1OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;;s8;s4s8;s9;s11;s3;s1s2;s2;s6s7s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3952846 0.1613363 0.1288729 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= 12246 NPrTT= 58387 LenC2= 10091 LenP2D= 29337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.23D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1830.19724298022 -1829.52212476528 0.675118214938 -1830.26499763223 -0.742872866948 -1830.65270750770 -0.387709875467 -1830.78033283347 -0.127625325778 -1830.80209417366 -0.021761340184 -1830.80962290360 -0.007528729946 -1830.81183725334 -0.002214349736 -1830.81211751499 -0.000280261648 -1830.81212925224 -0.000011737256 -1830.81236926786 -0.000240015611 -1830.81234513590 0.000024131958 -1830.81237054777 -0.000025411869 -1830.81237157753 -0.000001029762 -1830.81237169135 -0.000000113821 -1830.81237169632 -0.000000004972 -1830.81237169680 -0.000000000477 -1830.81237169695 -0.000000000151 -1830.81237169698 -0.000000000025 -1830.81237170 19 1.824203928769e+03 -7.661176814811e+03 2.337731251248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 4160749568 MDV= 3769497598 LenX= 3769497598 LenY= 3769441461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729735. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.80D+02 7.63D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.93D+02 3.90D+00. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.64D-01 8.86D-02. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.07D-04 1.87D-03. 63 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.79D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.30D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 4.67D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.737 -14.702 184.430 -2.113 8.870 158.859 328.072 -26.166 343.117 -5.976 44.238 313.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1762.200S 2017-05-15T19:06:10.000+02:00 -88.09731 -88.09113 -76.48172 -18.81163 -18.79578 -18.76241 -18.75284 -10.03201 -9.95785 -9.95429 -9.95160 -9.93215 -9.92658 -9.89796 -9.88710 -9.88388 -9.87620 -7.69771 -7.69141 -6.45396 -5.72062 -5.71689 -5.71500 -5.71016 -5.70704 -5.70016 -4.67125 -4.67017 -4.66822 -1.01043 -0.94948 -0.93210 -0.88417 -0.74952 -0.72650 -0.71018 -0.69548 -0.67351 -0.66085 -0.61669 -0.61060 -0.56139 -0.54599 -0.51584 -0.51086 -0.50392 -0.44989 -0.44495 -0.43178 -0.42541 -0.42084 -0.41598 -0.40982 -0.40372 -0.39507 -0.39173 -0.38210 -0.37577 -0.37061 -0.36088 -0.35707 -0.35453 -0.34485 -0.34302 -0.32204 -0.31559 -0.30847 -0.30519 -0.29536 -0.28662 -0.28427 -0.28142 -0.27356 -0.26034 -0.25242 -0.24390 -0.23817 -0.23524 -0.22027 -0.19825 -0.08371 -0.06366 -0.03010 -0.00523 0.00732 0.02449 0.03175 0.04707 0.05279 0.08172 0.08903 0.09663 0.09963 0.10473 0.11713 0.12883 0.13367 0.14176 0.14385 0.14604 0.15014 0.15281 0.15694 0.16026 0.16621 0.17029 0.17450 0.18112 0.18408 0.18774 0.19465 0.20287 0.20567 0.21439 0.21811 0.22676 0.23292 0.24263 0.24480 0.24659 0.25368 0.25954 0.26796 0.26850 0.27894 0.28119 0.28980 0.29463 0.30013 0.30214 0.30904 0.31399 0.31803 0.32814 0.34839 0.36222 0.37421 0.37865 0.38820 0.40719 0.41636 0.43609 0.44156 0.44332 0.45493 0.47529 0.48856 0.49478 0.50599 0.51993 0.52529 0.54635 0.56368 0.57091 0.60450 0.61429 0.63829 0.65971 0.66700 0.69137 0.70094 0.72387 0.74443 0.74820 0.77023 0.77881 0.79224 0.81145 0.83065 0.83585 0.85509 0.86172 0.87129 0.88931 0.90450 0.91149 0.94238 0.96558 0.97276 0.98031 0.99107 1.00666 1.01696 1.02753 1.03701 1.04540 1.04775 1.05603 1.08765 1.08944 1.09520 1.09897 1.11336 1.13689 1.15475 1.17345 1.19103 1.20440 1.22442 1.27275 1.28175 1.28681 1.42375 1.47934 1.61972 1.64197 1.67994 4.67828 4.72369 4.72752 5.12317 5.13120 5.14263 5.15981 5.18637 5.22337 6.23574 7.30237 7.43406 22.36689 22.46570 22.49900 22.51284 22.54664 22.55843 22.61646 22.61886 22.65821 22.67706 41.44157 41.48366 41.49170 41.52939 166.59916 191.52167 191.67135 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 S S P O O O O 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 0.008412 0.201560 0.974728 -0.513322 -0.629661 -0.264006 -0.247353 -0.351531 -0.336849 -0.279001 -0.342511 -0.693256 -0.865018 -0.853081 -0.829076 0.372720 -0.506481 0.213845 0.193582 0.188883 0.214387 0.216646 0.229527 0.192916 0.188707 0.211666 0.213203 0.212991 0.279411 0.279714 0.274550 0.320237 0.354068 0.285934 0.360135 0.234854 0.244833 0.243637 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 S S P O O O O C C C C C C C C C C 0.008412 0.201560 0.974728 -0.513322 -0.629661 -0.264006 -0.247353 0.055896 0.066421 0.167173 0.039112 -0.055397 -0.031344 -0.178775 -0.183007 0.372720 0.216842 0.00000 3.45101901e-01 1.61246074e-01 3.21761860e-01 2.18737178e+02 -1.47021469e+01 1.84430348e+02 -2.11276185e+00 8.87037353e+00 1.58859088e+02 -5.7147 -0.0027 -0.0006 0.0006 2.2576 6.9822 12.3555 21.5048 26.0022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6398 21.2968 25.0309 37.1272 50.0394 54.8630 56.1615 67.3060 86.7072 103.1582 106.5227 115.3717 136.8965 143.9361 163.0477 166.8766 185.1648 204.3736 204.7443 232.1401 236.0952 240.7795 257.3887 287.9602 295.7030 320.9232 378.4871 395.2825 399.9563 404.8526 464.1950 556.8614 604.5651 624.3256 646.3485 662.4782 711.0181 724.0502 727.1170 780.2032 795.1291 803.8249 851.0090 882.2252 918.3563 932.3680 935.3914 941.6145 964.3868 970.0291 1021.0396 1026.0304 1058.9589 1087.7921 1107.3243 1111.9889 1117.2610 1140.2635 1147.7300 1154.4467 1211.0176 1228.7301 1232.8275 1252.1178 1276.1766 1276.8017 1285.5680 1294.9669 1338.4541 1339.7152 1359.2286 1366.4933 1387.3922 1390.8225 1420.7046 1429.3358 1433.7010 1444.5942 1445.6495 1452.1827 1463.1156 1464.1494 1467.2949 1475.3656 1477.4903 1487.2461 1633.7974 2960.3796 2969.2603 2973.9581 2977.1318 2991.4047 2995.2570 3003.8307 3005.8974 3021.1421 3023.9042 3050.2006 3063.2279 3070.7793 3071.7469 3072.0923 3108.6150 3126.7967 3145.8567 3151.7191 3153.8009 3154.3415 4.3489 5.8083 4.5123 4.3265 2.1378 3.8677 5.1014 4.5968 4.2459 1.2041 2.6485 2.6413 4.8920 4.6328 1.8973 1.2818 2.9062 4.3753 3.8166 1.4510 2.5101 3.9533 6.8885 3.7926 4.7340 5.2227 3.5675 3.5023 4.1609 4.6663 2.9040 5.3713 6.9676 4.7292 7.5163 6.1808 2.7365 1.4026 5.7425 1.3462 1.5624 5.1713 1.6763 2.5729 1.8105 1.7744 1.9328 1.6089 1.4490 5.9386 2.3374 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