Gaussian 09 GINC-KIMIK2031 CBGUSER 000227414 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,7,8,5,6,10,4,9,11,2,3,1/E:(3,4)(5,6)/CRV:10.3,12.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s1s3s9;s1;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25434.inp" -scrdir="/scratch/" chk=000227414.chk nprocshared=4 mem=7500MB #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 000227414 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 12 13 13 13 11 12 10 26 11 5 6 9 14 7 15 16 8 17 18 8 19 20 21 22 10 11 23 24 25 13 27 28 29 30 31 1.3656 1.4311 1.4227 0.9725 1.2244 1.5255 1.5254 1.5187 1.0995 1.5257 1.0971 1.0942 1.5251 1.0945 1.0971 1.5295 1.0947 1.0961 1.0962 1.0946 1.5299 1.5233 1.0987 1.0938 1.0955 1.5139 1.0957 1.0957 1.0936 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 4 4 4 10 10 11 2 2 2 9 9 24 1 1 3 1 1 1 13 13 27 12 12 12 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 26 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 23 11 23 23 9 24 25 24 25 25 3 9 9 13 27 28 27 28 28 29 30 31 30 31 31 115.5354 107.0667 102.31 113.2211 108.9997 113.2232 108.6067 110.1262 104.0791 111.0272 112.902 109.6526 111.1062 108.0431 103.9467 112.8045 110.9711 111.5809 109.6275 107.8911 106.1428 111.2745 110.4438 111.825 109.7721 107.4103 106.0803 110.3363 111.3808 109.7376 111.8893 107.4394 111.4028 109.9634 110.1676 109.3735 108.0024 107.8416 109.7185 107.3066 108.1171 111.4752 111.353 108.7283 125.7935 109.8614 124.3379 109.005 109.467 109.4467 109.7515 109.7471 109.409 110.9562 110.5951 110.5966 108.85 108.8511 106.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 26 26 26 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 11 11 11 23 23 23 4 4 10 10 23 23 1 1 1 27 27 27 28 28 28 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 9 13 27 28 9 24 25 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 23 10 11 23 10 11 23 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 2 24 25 2 24 25 2 24 25 1 3 1 3 1 3 29 30 31 29 30 31 29 30 31 -0.0098 -179.0627 -179.9986 -59.9429 59.9634 -179.8171 58.9161 -58.2001 39.7746 -78.1219 160.3699 161.9691 44.0726 -77.4357 -75.0936 167.0099 45.5017 -40.2348 -161.2683 77.53 -162.4278 76.5387 -44.663 74.9202 -46.1133 -167.315 60.6184 -177.9521 -59.2223 176.5017 -62.0688 56.6611 -61.6936 59.7359 178.4658 -24.2132 -146.0862 94.7163 94.627 -27.246 -146.4435 -146.0071 92.12 -27.0776 25.417 -93.3773 147.3906 147.2669 28.4726 -90.7595 -93.2736 147.932 28.7 -0.7459 118.4425 -122.3944 120.775 -120.0366 -0.8735 -120.1163 -0.9279 118.2352 -178.2632 -59.5389 62.0802 59.9645 178.6888 -59.6921 -57.1496 61.5748 -176.8062 117.0998 -61.9699 -120.2651 60.6652 -3.0496 177.8807 -179.9827 -59.0844 59.1165 60.1374 -178.9643 -60.7634 -60.1303 60.768 178.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6138 LenP2D= 20550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.07D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00271 0.00470 0.00513 0.00582 0.00617 0.00707 0.01284 0.02104 0.02155 0.02206 0.03989 0.04040 0.04107 0.04189 0.04244 0.04311 0.04777 0.04996 0.05195 0.05267 0.05508 0.05580 0.05597 0.05681 0.05692 0.05779 0.05809 0.05960 0.06020 0.06288 0.07090 0.07185 0.07275 0.07345 0.08910 0.09560 0.10858 0.11313 0.11399 0.13489 0.13577 0.13634 0.15986 0.15999 0.16015 0.16625 0.16874 0.18010 0.19648 0.20533 0.21460 0.22364 0.24259 0.25064 0.25264 0.27510 0.27687 0.28739 0.29432 0.29501 0.30182 0.30635 0.30855 0.31838 0.33674 0.33835 0.33936 0.34009 0.34072 0.34105 0.34146 0.34168 0.34185 0.34250 0.34262 0.34278 0.34296 0.34316 0.34345 0.34472 0.35645 0.36452 0.43947 0.51273 0.53067 0.89235 RFO step: Lambda=-1.78117623D-07. 1 2 3 0.00231465 0.00000324 0.00000000 0.00000239 0.00000043 0.00000043 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 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 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 2.63189 2.82686 2.78588 1.86937 2.37072 2.93645 2.93359 2.94092 2.09881 2.94577 2.09493 2.08778 2.93603 2.08754 2.09382 2.96397 2.08756 2.08877 2.08952 2.08740 2.90276 2.88529 2.08904 2.09418 2.09704 2.88213 2.08809 2.08886 2.08894 2.08556 2.08499 2.02507 1.91237 1.78730 1.99413 1.90628 1.98606 1.89487 1.89112 1.83055 1.90100 1.97668 1.92770 1.95384 1.87410 1.82355 1.96810 1.90353 1.96582 1.93086 1.87206 1.85047 1.94103 1.92792 1.95379 1.92669 1.86508 1.84496 1.92387 1.94887 1.92372 1.95733 1.86607 1.95728 1.91533 1.90639 1.89361 1.89944 1.89059 1.85679 1.92551 1.94088 1.91961 1.90678 1.91353 2.14857 1.94821 2.18599 1.86296 1.88616 1.89283 1.96552 1.96707 1.88652 1.91743 1.93674 1.93390 1.89150 1.89215 1.89096 -0.02615 -3.13813 -3.13977 -1.02150 1.01961 -2.89772 1.30394 -0.82320 0.66008 -1.40368 2.79553 2.81585 0.75208 -1.33189 -1.34635 2.87307 0.78910 -0.69713 -2.83767 1.36780 -2.85830 1.28435 -0.79336 1.31759 -0.82294 -2.90065 1.10125 -3.07606 -1.00588 -3.13747 -1.03159 1.03859 -1.02807 1.07781 -3.13520 -0.37441 -2.50208 1.71317 1.67118 -0.45649 -2.52443 -2.52463 1.63088 -0.43705 0.46813 -1.61052 2.60114 2.61015 0.53151 -1.54002 -1.57808 2.62646 0.55494 -0.05730 2.02144 -2.18489 2.06219 -2.14225 -0.06539 -2.14569 -0.06695 2.00991 -3.04033 -0.95496 1.14612 1.12445 -3.07336 -0.97228 -0.92919 1.15618 -3.02593 1.84804 -1.26318 -2.29116 0.88081 -0.23188 2.94009 3.13369 -1.05815 1.04335 1.06660 -3.12524 -1.02374 -1.07336 1.01799 3.11948 0.00007 0.00008 -0.00004 0.00000 0.00011 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00007 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00030 0.00002 0.00008 0.00034 0.00006 0.00002 -0.00006 0.00005 0.00018 0.00008 0.00003 -0.00004 0.00000 0.00009 0.00009 0.00004 0.00001 0.00003 0.00002 0.00029 -0.00024 0.00000 0.00001 0.00001 0.00005 0.00010 0.00009 0.00008 -0.00002 -0.00003 -0.00004 0.00002 0.00003 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-0.00216 -0.00202 -0.00234 -0.00250 -0.00259 -0.00207 -0.00223 -0.00232 -0.00198 -0.00215 -0.00223 0.00035 0.00056 0.00012 0.00033 0.00023 0.00044 0.00008 -0.00007 0.00020 -0.00009 -0.00024 0.00003 0.00025 0.00010 0.00037 0.00006 0.00024 -0.00010 -0.00006 -0.00005 -0.00005 0.00000 0.00012 -0.00006 0.00004 0.00000 -0.00002 -0.00020 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00015 -0.00005 -0.00005 -0.00004 -0.00006 0.00001 -0.00006 -0.00003 -0.00001 -0.00002 -0.00002 0.00007 0.00000 0.00003 0.00007 0.00025 -0.00017 -0.00006 -0.00010 0.00032 0.00008 0.00002 -0.00014 -0.00017 -0.00010 -0.00016 0.00012 -0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00015 0.00014 -0.00006 0.00008 -0.00001 -0.00008 -0.00010 0.00019 -0.00010 0.00007 0.00002 -0.00010 0.00000 -0.00016 0.00018 -0.00004 0.00013 0.00014 -0.00024 -0.00014 0.00007 0.00001 0.00017 -0.00008 0.00019 -0.00011 0.00002 -0.00012 0.00000 0.00005 -0.00003 0.00007 0.00020 -0.00009 0.00001 -0.00005 -0.00004 -0.00003 0.00007 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-0.00456 -0.00504 -0.00489 -0.00262 -0.00295 -0.00278 -0.00240 -0.00274 -0.00256 -0.00255 -0.00289 -0.00272 0.00115 0.00138 0.00090 0.00113 0.00114 0.00137 0.00007 -0.00007 0.00010 0.00001 -0.00013 0.00005 0.00024 0.00009 0.00027 2.63211 2.82680 2.78580 1.86940 2.37100 2.93646 2.93361 2.94098 2.09879 2.94599 2.09501 2.08779 2.93579 2.08752 2.09390 2.96407 2.08758 2.08876 2.08955 2.08740 2.90320 2.88500 2.08899 2.09415 2.09698 2.88220 2.08813 2.08892 2.08901 2.08552 2.08494 2.02509 1.91240 1.78736 1.99431 1.90673 1.98571 1.89482 1.89088 1.83098 1.90094 1.97663 1.92750 1.95383 1.87399 1.82325 1.96824 1.90338 1.96605 1.93084 1.87215 1.85051 1.94075 1.92819 1.95359 1.92682 1.86513 1.84477 1.92361 1.94922 1.92359 1.95739 1.86623 1.95715 1.91525 1.90640 1.89356 1.89963 1.89065 1.85704 1.92512 1.94094 1.91957 1.90668 1.91374 2.14834 1.94845 2.18597 1.86292 1.88615 1.89294 1.96570 1.96717 1.88619 1.91749 1.93658 1.93380 1.89144 1.89214 1.89124 -0.02681 -3.13857 -3.13912 -1.02068 1.02010 -2.89279 1.30899 -0.81820 0.65842 -1.40531 2.79412 2.81389 0.75017 -1.33359 -1.34816 2.87130 0.78754 -0.69806 -2.83876 1.36662 -2.85929 1.28320 -0.79462 1.31718 -0.82352 -2.90133 1.09963 -3.07789 -1.00767 -3.13914 -1.03346 1.03676 -1.03021 1.07546 -3.13750 -0.37083 -2.49812 1.71708 1.67482 -0.45247 -2.52045 -2.52127 1.63462 -0.43336 0.47126 -1.60698 2.60443 2.61339 0.53515 -1.53662 -1.57458 2.63037 0.55859 -0.06144 2.01681 -2.18937 2.05762 -2.14731 -0.07031 -2.15025 -0.07199 2.00501 -3.04295 -0.95792 1.14334 1.12205 -3.07610 -0.97484 -0.93175 1.15329 -3.02864 1.84919 -1.26180 -2.29026 0.88194 -0.23074 2.94146 3.13376 -1.05822 1.04345 1.06662 -3.12537 -1.02369 -1.07312 1.01808 3.11975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000019 0.008603 0.002315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.660722e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 12 13 13 13 11 12 10 26 11 5 6 9 14 7 15 16 8 17 18 8 19 20 21 22 10 11 23 24 25 13 27 28 29 30 31 1.3927 1.4959 1.4742 0.9892 1.2545 1.5539 1.5524 1.5563 1.1106 1.5588 1.1086 1.1048 1.5537 1.1047 1.108 1.5685 1.1047 1.1053 1.1057 1.1046 1.5361 1.5268 1.1055 1.1082 1.1097 1.5252 1.105 1.1054 1.1054 1.1036 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 10 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 4 4 4 10 10 11 2 2 2 9 9 24 1 1 3 1 1 1 13 13 27 12 12 12 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 26 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 23 11 23 23 9 24 25 24 25 25 3 9 9 13 27 28 27 28 28 29 30 31 30 31 31 116.0277 109.5707 102.4047 114.2551 109.2219 113.7929 108.5681 108.3534 104.883 108.9195 113.2554 110.4492 111.9465 107.3779 104.482 112.764 109.0644 112.6331 110.6303 107.2612 106.024 111.213 110.462 111.9438 110.3911 106.8611 105.7082 110.2294 111.6622 110.221 112.1465 106.9179 112.1439 109.7401 109.228 108.4958 108.8297 108.3227 106.3861 110.3234 111.2042 109.9856 109.2504 109.6369 123.104 111.6243 125.2477 106.7395 108.0692 108.451 112.6162 112.7046 108.0895 109.8606 110.967 110.8042 108.375 108.4119 108.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 26 26 26 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 11 11 11 23 23 23 4 4 10 10 23 23 1 1 1 27 27 27 28 28 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 9 13 27 28 9 24 25 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 23 10 11 23 10 11 23 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 2 24 25 2 24 25 2 24 25 1 3 1 3 1 3 29 30 31 29 30 31 29 30 -1.4985 -179.8019 -179.8953 -58.5274 58.4195 -166.0273 74.7101 -47.1659 37.8198 -80.4252 160.1719 161.336 43.0911 -76.3118 -77.14 164.615 45.2121 -39.9428 -162.5865 78.3693 -163.7684 73.588 -45.4562 75.4926 -47.1511 -166.1952 63.0969 -176.2452 -57.6325 -179.7635 -59.1056 59.5071 -58.9042 61.7537 -179.6336 -21.4523 -143.3589 98.1572 95.7514 -26.1552 -144.6391 -144.6507 93.4427 -25.0412 26.8217 -92.2758 149.0345 149.5507 30.4532 -88.2365 -90.4172 150.4853 31.7956 -3.2831 115.8199 -125.185 118.155 -122.7419 -3.7468 -122.939 -3.836 115.1591 -174.1983 -54.7154 65.6677 64.4264 -176.0907 -55.7076 -53.2389 66.244 -173.3729 105.8848 -72.3749 -131.2737 50.4666 -13.2855 168.4548 179.5474 -60.6274 59.7795 61.1119 -179.0629 -58.656 -61.4989 58.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,4,9,11,2,3,1/E:(3,4)(5,6)/CRV:10.3,12.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s1s3s9;s1;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.426231 0.000000 2.306500 3.443055 0.000000 3.411170 3.762074 3.028147 0.000000 4.671978 4.322903 4.480035 1.525512 0.000000 3.499278 4.954960 3.600069 1.525436 2.376217 0.000000 5.603552 5.797466 5.344650 2.405675 1.525688 2.440843 0.000000 5.023476 6.113331 4.892693 2.403015 2.442279 1.525143 1.529510 0.000000 2.366157 2.415267 2.433900 1.518660 2.541732 2.541699 3.780577 3.779780 0.000000 3.438742 1.422709 3.013624 2.518472 3.034619 3.892862 4.481571 4.887883 1.529913 0.000000 1.365581 2.873772 1.224440 2.491265 3.872725 3.017561 4.865095 4.455964 1.523292 2.491431 0.000000 1.431138 4.475368 2.715054 4.616754 5.986251 4.526214 6.797087 6.026084 3.697294 4.647599 2.365982 0.000000 2.398145 5.395259 4.204583 5.698571 6.931320 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4.282049 4.911311 5.237557 2.171394 1.109703 2.679412 5.002663 6.303058 2.617041 4.026298 3.323547 4.539814 4.750039 5.777153 5.115324 5.515029 6.227846 3.077649 1.812755 0.000000 4.454902 0.989229 3.925243 4.567396 5.087166 5.864629 6.607152 7.003484 3.274016 2.031973 3.665802 5.396302 6.418530 4.738945 5.040040 4.839151 6.181488 5.941560 7.255902 7.008528 7.503345 7.844902 3.542249 2.497215 2.344901 0.000000 2.117563 4.418147 2.698757 5.166367 6.585400 5.260832 7.501370 6.783053 4.114873 4.782197 2.701548 1.104972 2.200733 5.337277 6.664878 7.106942 4.722622 5.186073 8.283350 8.121806 7.062286 7.319829 4.316819 5.839327 4.881612 5.004717 0.000000 2.122800 5.297761 2.683939 4.656870 6.152337 4.312248 6.727252 5.716497 4.118940 5.179400 2.706948 1.105379 2.202135 4.762533 6.374493 6.834422 3.507423 4.356837 7.532327 7.320168 5.850965 6.161983 4.419048 6.161969 5.213787 6.012391 1.789226 0.000000 3.398205 6.509093 4.884229 6.624488 7.954022 6.148300 8.589226 7.573538 5.814011 6.843386 4.583472 2.166472 1.105422 6.999516 7.871549 8.717665 5.511999 5.772187 9.201497 9.361675 7.907165 7.766618 5.678672 7.785853 7.134371 7.229845 2.550540 2.554520 0.000000 2.681936 6.099586 4.659618 5.517760 6.698175 4.804618 7.197009 6.153171 4.919807 6.197651 4.001990 2.179153 1.103629 6.077452 6.531129 7.583478 4.303021 4.252397 7.694406 8.059194 6.614423 6.208851 4.616950 6.990740 6.649613 6.971956 3.115043 2.550567 1.791399 0.000000 2.672287 5.346942 4.663601 5.947769 7.091346 5.666000 7.919232 7.149607 4.909764 5.863074 3.992693 2.176875 1.103329 6.531707 6.807999 7.823115 5.335594 5.093143 8.424825 8.787609 7.701766 7.354429 4.512243 6.701104 6.386268 6.118140 2.548425 3.114389 1.791573 1.789350 0.000000 0.9741209 0.4871762 0.3667873 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6119 LenP2D= 20433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.31D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.372603422577 -616.494917111917 -0.122313689340 -616.618928525324 -0.124011413407 -615.620620004937 0.998308520387 -616.606612887963 -0.985992883026 -616.724949847597 -0.118336959634 -616.725951443795 -0.001001596198 -616.726192929307 -0.000241485512 -616.726225327385 -0.000032398077 -616.726226894713 -0.000001567328 -616.726326385492 -0.000099490779 -616.726326532906 -0.000000147414 -616.726326466961 0.000000065945 -616.726326608458 -0.000000141497 -616.726326610257 -0.000000001799 -616.726326610420 -0.000000000163 -616.726326610439 -0.000000000018 -616.726326610431 0.000000000008 -616.726326610 18 6.146692638752e+02 -3.167989939396e+03 1.073078190979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 983040000 MDV= 886866138 LenX= 886866138 LenY= 886838141 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41914188e-01 1.13707881e-01 3.52463597e-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 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 0.006921345 0.000101622 0.017124584 -0.029862086 -0.002580050 0.014392601 -0.010874220 -0.000882064 -0.041078648 -0.001546907 0.001020379 0.003263954 0.006217497 0.008521913 0.000086668 -0.004940257 -0.008186862 -0.002663813 0.015277622 0.002465958 0.001344293 0.004112580 -0.015107559 -0.003495122 -0.009783099 0.011249728 0.000022453 0.012500755 -0.002670727 -0.006531247 0.025880500 0.014071773 0.032778827 -0.026605787 -0.013827378 -0.007341008 0.003565411 0.001070477 0.008254755 -0.001007791 0.001718427 -0.006304156 -0.004354278 0.001733887 0.006166870 0.001476035 0.007154965 -0.000039532 -0.005740024 -0.003423924 -0.002863808 -0.004638121 0.001281538 0.005854302 0.005547411 -0.000072362 0.003869263 0.004975970 0.002255648 -0.003385526 0.001106901 -0.003961330 -0.004918102 0.001918689 -0.006056752 0.002292528 0.000347533 -0.001181863 0.004211170 0.014074274 -0.003411505 0.003033819 0.006440893 -0.004850299 -0.012136041 -0.005354939 0.015603682 0.000060482 -0.001379228 0.004025519 -0.006772684 0.001669702 -0.001982536 -0.007929079 -0.005186973 -0.002604789 -0.003141228 0.002475935 -0.005871015 0.002374461 -0.003235345 0.004395499 0.003468963 0.041078648 0.009733149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.740397309290 -616.740545423612 -0.000148114322 -616.740545002102 0.000000421510 -616.740545851896 -0.000000849793 -616.740479862762 0.000065989134 -616.740479952655 -0.000000089893 -616.740480031938 -0.000000079283 -616.740480136041 -0.000000104103 -616.740480162439 -0.000000026398 -616.740480162832 -0.000000000393 -616.740480162877 -0.000000000045 -616.740480162885 -0.000000000008 -616.740480163 12 6.136878964575e+02 -3.141354364079e+03 1.060469516634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 983040000 MDV= 886866138 LenX= 886866138 LenY= 886838141 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795624 -18.756902 -18.748569 -10.015459 -9.949230 -9.943615 -9.911520 -9.905066 -9.890878 -9.890832 -9.888860 -9.887295 -9.886064 -0.996087 -0.923060 -0.917254 -0.763411 -0.714283 -0.690367 -0.636582 -0.624045 -0.593530 -0.550388 -0.510486 -0.501226 -0.488067 -0.457130 -0.453197 -0.428742 -0.422129 -0.404458 -0.392851 -0.386558 -0.369143 -0.362034 -0.354950 -0.349242 -0.339256 -0.326767 -0.313477 -0.297938 -0.293177 -0.290288 -0.287084 -0.282608 -0.277820 -0.270350 -0.269208 -0.246427 -0.216990 -0.215652 -0.034686 0.039854 0.061404 0.081697 0.089002 0.092150 0.100910 0.104161 0.110802 0.122972 0.126896 0.134134 0.140200 0.152311 0.157496 0.160306 0.167110 0.168129 0.173348 0.179648 0.189343 0.192851 0.198183 0.208563 0.214718 0.218672 0.232555 0.247521 0.255527 0.261779 0.273874 0.276897 0.283559 0.286616 0.289208 0.294805 0.303963 0.307961 0.321666 0.323868 0.337665 0.344502 0.356220 0.367067 0.386267 0.399884 0.409021 0.418439 0.443266 0.448222 0.455815 0.461599 0.464990 0.487283 0.499588 0.507981 0.528479 0.540065 0.563490 0.599885 0.615704 0.659529 0.668750 0.725812 0.733699 0.746738 0.787031 0.813221 0.859791 0.867442 0.879552 0.891784 0.902795 0.928139 0.952353 0.954326 0.967431 0.989926 1.012277 1.025102 1.044373 1.049737 1.065724 1.073889 1.082317 1.085865 1.101606 1.107994 1.127629 1.170002 1.189770 1.204629 1.224354 1.237161 1.281946 1.290313 1.363814 1.504179 1.533045 1.673043 1.714608 1.770623 22.405430 22.497973 22.539126 22.570493 22.614159 22.620391 22.625456 22.676913 22.692123 22.700055 41.490706 41.527769 41.570932 29.115396 29.119018 29.117042 15.956212 15.959681 15.959207 15.955480 15.958553 15.956603 15.957762 15.958656 15.958565 15.957373 2.482586 2.561893 2.797094 1.340007 1.506500 1.513670 1.391406 1.516692 1.613448 1.550755 1.412001 1.342006 1.543249 1.443863 1.261296 1.137751 0.998448 1.289717 1.959747 1.436277 1.170857 1.050580 1.435476 1.212023 1.449991 1.363753 1.291890 1.665251 1.362443 1.412141 1.650728 1.780882 1.232314 1.555150 1.324257 2.268661 2.196405 2.393192 2.319050 1.482059 2.074276 1.252579 1.196841 1.216863 1.051303 1.103247 1.149207 1.349470 1.244671 1.310489 1.160179 1.341991 1.422257 1.263564 1.125042 1.158200 1.313413 1.282321 1.288637 1.197745 1.344003 1.917103 1.746642 1.488085 1.462772 1.325056 1.313797 1.519792 1.466477 1.465409 1.412279 1.335627 1.434445 1.534084 1.734017 1.723361 1.554163 1.173202 1.472121 1.945678 1.983545 2.014862 1.133361 1.519689 2.202283 2.176017 2.408310 2.525941 2.406465 2.073716 2.328392 2.626189 2.515332 2.175023 2.135677 2.081668 2.095378 1.933587 2.087693 2.556810 1.587674 2.387429 2.352233 2.673586 2.492769 2.687700 2.932901 2.947724 2.911072 3.035595 2.949841 3.075042 3.073796 2.973876 3.044247 2.982264 2.695376 2.654582 2.832950 2.836228 2.687639 2.549501 2.604249 2.745919 2.710426 2.613539 2.604930 2.785951 2.778570 2.640485 2.715506 2.831430 2.809886 2.779933 2.936534 3.117177 2.992113 4.720582 5.045992 5.390826 57.409232 57.405146 57.413538 57.399201 57.409922 57.389460 57.400247 57.383620 57.380361 57.374989 105.851212 105.848893 105.839949 6.136878964575D+02 PT1662.800S Sun Jan 7 21:35:54 2018 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 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 -0.228806 -0.432275 -0.226916 -0.070156 -0.512811 -0.489006 -0.450981 -0.447817 -0.197010 -0.436768 0.230280 -0.230520 -0.686425 0.257882 0.211640 0.229135 0.232253 0.212783 0.213098 0.226001 0.224550 0.213315 0.259127 0.223246 0.213457 0.346618 0.227144 0.217533 0.212419 0.225679 0.233334 0.00000 -9.94362 -9.91152 -9.90507 -9.89088 -9.89083 -9.88886 -9.88729 -9.88606 -0.99609 -0.92306 -0.91725 -0.76341 -0.71428 -0.69037 -0.63658 -0.62404 -0.59353 -0.55039 -0.51049 -0.50123 -0.48807 -0.45713 -0.45320 -0.42874 -0.42213 -0.40446 -0.39285 -0.38656 -0.36914 -0.36203 -0.35495 -0.34924 -0.33926 -0.32677 -0.31348 -0.29794 -0.29318 -0.29029 -0.28708 -0.28261 -0.27782 -0.27035 -0.26921 -0.24643 -0.21699 -0.21565 -0.03469 0.03985 0.06140 0.08170 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85922 0.95380 0.90316 1.05810 1.16248 1.18795 0.25379 0.36118 0.39235 1.13236 0.85949 0.94498 0.91870 1.12788 1.05076 1.25473 0.39911 0.28037 0.48294 1.13252 0.85916 0.97492 0.85324 1.21494 1.11364 1.05077 0.42301 0.40535 0.22654 1.17437 0.81408 0.72426 0.57815 0.83883 0.85688 0.90679 0.02431 0.01705 0.13431 1.17432 0.81420 0.72393 0.64152 0.85415 0.89298 0.90248 0.10189 0.17721 0.21057 1.17431 0.81419 0.72388 0.64068 0.87890 0.85590 0.91906 0.11216 0.11067 0.23355 1.17433 0.81425 0.72388 0.62283 0.88874 0.83768 0.91768 0.15152 0.08191 0.21549 1.17432 0.81424 0.72362 0.62372 0.84182 0.88593 0.91839 0.08303 0.14590 0.22365 1.17428 0.81396 0.72682 0.60813 0.85663 0.86518 0.92324 0.05273 0.01224 0.15751 1.17441 0.81416 0.74072 0.64669 0.79782 0.85824 0.92388 0.11477 0.13230 0.19957 1.17467 0.81380 0.80607 0.26823 0.83873 0.74681 0.83625 0.07078 0.12934 0.06395 1.17444 0.81422 0.75019 0.59993 0.75555 0.91379 0.90638 0.07362 0.13806 0.09789 1.17422 0.81436 0.72622 0.68184 0.91352 0.91366 0.89293 0.19546 0.19994 0.16336 0.51481 0.25164 0.51419 0.28086 0.51663 0.26178 0.51580 0.25773 0.51354 0.27975 0.51573 0.27711 0.51641 0.26491 0.51605 0.26707 0.51562 0.27759 0.50966 0.23391 0.51796 0.26520 0.51185 0.27349 0.49005 0.16370 0.51277 0.25650 0.51326 0.26422 0.50754 0.28355 0.50895 0.26396 0.50853 0.25787 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 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 -0.264452 -0.451321 -0.254103 -0.069022 -0.493248 -0.463289 -0.428297 -0.434613 -0.190734 -0.402551 0.251373 -0.224060 -0.675515 0.233554 0.204945 0.221597 0.226472 0.206715 0.207159 0.218687 0.216882 0.206794 0.256421 0.216837 0.214663 0.346255 0.230729 0.222515 0.208917 0.227090 0.233599 0.00000 3.77779478e-01 -3.53835734e-02 1.74134196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9602 -0.0899 0.4426 1.0611 -72.5889 -69.3102 -85.7491 5.1880 -0.8241 -1.8128 3.2938 6.5725 -9.8663 5.1880 -0.8241 -1.8128 -41.6393 48.4095 1.5007 -12.0576 -13.4774 -2.8605 9.7933 -7.5150 -13.5513 -0.6175 -2554.6770 -961.3176 -330.8456 29.7092 -3.6329 -54.5051 -10.8425 -17.8836 21.5568 -621.6005 -502.4190 -262.2087 4.5695 11.9073 -2.0328 0 -616.7404802 6.885E-9 4.058E-5 2.4488907,4.8864915,-7.3353822,3.8571191,-0.6126843,-1.3477645 C01 [X(C10H18O3)] 0.3777795 -0.0353836 0.1741342 @ 0.000020940 -0.000035031 0.000058863 0.000014710 -0.000013523 -0.000035829 -0.000016024 -0.000002058 -0.000114624 0.000126433 0.000053429 -0.000021776 -0.000046544 -0.000034247 -0.000040282 0.000010339 -0.000029013 -0.000040666 0.000038099 0.000028238 -0.000012776 -0.000057307 -0.000022125 0.000034907 -0.000114431 -0.000112331 0.000005733 0.000024193 0.000096859 -0.000012706 0.000113326 0.000076259 0.000137840 -0.000086959 -0.000032697 -0.000019385 0.000015823 0.000002951 0.000036980 -0.000046266 -0.000006809 0.000008302 0.000015093 0.000009966 0.000018309 0.000004758 -0.000007872 -0.000005360 -0.000003303 -0.000000395 0.000016310 0.000005627 0.000017810 0.000013561 -0.000028151 -0.000001817 0.000016279 0.000018174 -0.000004866 0.000016706 -0.000009485 0.000035508 -0.000016994 0.000017203 -0.000001483 -0.000024628 0.000012689 -0.000014587 -0.000018733 -0.000032489 0.000006475 0.000023947 -0.000019547 -0.000010758 0.000022410 0.000013885 0.000010524 0.000019501 0.000021826 -0.000000717 -0.000012973 -0.000000599 0.000008311 -0.000006991 -0.000007357 -0.000014169 0.000004049 -0.000002384 0.000001154 -0.000026988 -0.000002272 -0.000002983 -0.000022986 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,4,9,11,2,3,1/E:(3,4)(5,6)/CRV:10.3,12.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s1s3s9;s1;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000227414 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,7,8,5,6,10,4,9,11,2,3,1/E:(3,4)(5,6)/CRV:10.3,12.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s1s3s9;s1;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26077.inp" -scrdir="/scratch/" chk=000227414-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227414 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000041 0.092864 0.029714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.536103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.4564609027 166 384 166 51 51 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 31 31 31 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,4,9,11,2,3,1/E:(3,4)(5,6)/CRV:10.3,12.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s1s3s9;s1;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580906 0.000000 2.328537 3.384779 0.000000 3.382750 3.818270 3.161534 0.000000 4.691443 4.425455 4.632707 1.553902 0.000000 3.379495 5.012355 3.752103 1.552390 2.420932 0.000000 5.583287 5.928533 5.555189 2.467567 1.558836 2.488682 0.000000 4.932879 6.219139 5.084138 2.455639 2.497976 1.553680 1.568467 0.000000 2.416236 2.410504 2.473037 1.556267 2.612172 2.604076 3.880729 3.873352 0.000000 3.560091 1.474225 2.961264 2.565859 3.146455 3.963589 4.619798 5.000208 1.536072 0.000000 1.392734 2.874823 1.254530 2.521562 3.934637 3.044205 4.950185 4.515078 1.526828 2.485710 0.000000 1.495908 4.655670 2.750184 4.659463 6.072518 4.477106 6.839722 5.987361 3.802478 4.793683 2.450687 0.000000 2.424476 5.628052 4.239855 5.664427 6.934984 5.225542 7.618166 6.684330 4.825639 5.914449 3.720051 1.525158 0.000000 3.872535 4.146609 2.934783 1.110642 2.187354 2.177496 2.836953 2.800548 2.178071 2.785932 2.758095 4.944706 6.137198 0.000000 4.665824 4.313369 5.069367 2.181898 1.108589 2.813854 2.206006 3.053787 2.730542 3.299395 4.153709 6.127066 6.800255 3.084513 0.000000 5.363469 4.365156 4.950599 2.234026 1.104807 3.409333 2.222137 3.409605 3.045624 3.027334 4.416103 6.735354 7.710862 2.485946 1.783587 0.000000 3.115740 5.346327 3.352803 2.226509 3.412302 1.104680 3.427857 2.226032 3.007607 4.393302 2.877390 3.896739 4.709300 2.476407 3.873857 4.301547 0.000000 3.147883 5.009015 4.185028 2.182022 2.795177 1.108001 2.998107 2.203332 2.737676 4.196279 3.217605 4.319456 4.781565 3.080616 2.741718 3.864135 1.781675 0.000000 6.271221 6.562182 6.509811 3.369924 2.212802 3.240746 1.104688 2.230563 4.624911 5.348982 5.784471 7.573017 8.199399 3.892355 2.392122 2.803793 4.236974 3.446549 0.000000 6.331913 6.440484 5.931574 3.043863 2.203726 3.260762 1.105328 2.211323 4.514226 5.032322 5.528516 7.526928 8.430564 3.024575 3.057242 2.400106 4.027905 3.967248 1.774941 0.000000 5.417722 6.781627 5.198451 2.976838 3.216284 2.196501 2.209437 1.105726 4.451270 5.492037 4.882747 6.302041 7.112380 2.909837 3.978625 3.933684 2.422218 3.071867 2.976996 2.336809 0.000000 5.424227 7.006162 5.923264 3.388240 3.300186 2.213843 2.233047 1.104607 4.659212 5.885804 5.253749 6.420775 6.893934 3.866872 3.581336 4.269441 2.779325 2.418814 2.398632 2.939113 1.775849 0.000000 2.415272 2.579573 3.318018 2.185677 2.839036 2.843894 4.094050 4.107317 1.105471 2.162803 2.148137 3.906208 4.611696 3.091026 2.512081 3.415805 3.392116 2.531982 4.613199 4.914708 4.888134 4.685360 0.000000 4.445824 2.129854 3.998335 2.772249 2.753934 4.235971 4.288180 5.003315 2.179730 1.108194 3.456348 5.777954 6.806164 3.078821 2.811321 2.369054 4.884266 4.443207 4.882523 4.654805 5.570431 5.865338 2.541999 0.000000 3.976965 2.142009 2.657526 2.850236 3.588174 4.282049 4.911311 5.237556 2.171394 1.109703 2.679412 5.002663 6.303058 2.617040 4.026298 3.323547 4.539814 4.750039 5.777153 5.115323 5.515028 6.227847 3.077649 1.812755 0.000000 4.454902 0.989229 3.925244 4.567396 5.087166 5.864629 6.607152 7.003483 3.274016 2.031973 3.665802 5.396302 6.418530 4.738945 5.040040 4.839150 6.181488 5.941560 7.255902 7.008528 7.503345 7.844902 3.542248 2.497215 2.344901 0.000000 2.117563 4.418147 2.698758 5.166367 6.585400 5.260832 7.501371 6.783053 4.114873 4.782198 2.701548 1.104972 2.200733 5.337277 6.664878 7.106943 4.722622 5.186073 8.283350 8.121806 7.062286 7.319829 4.316819 5.839327 4.881613 5.004718 0.000000 2.122799 5.297761 2.683939 4.656870 6.152337 4.312249 6.727253 5.716496 4.118940 5.179400 2.706948 1.105378 2.202135 4.762533 6.374494 6.834422 3.507423 4.356837 7.532328 7.320169 5.850966 6.161983 4.419048 6.161970 5.213788 6.012391 1.789226 0.000000 3.398206 6.509093 4.884229 6.624488 7.954022 6.148300 8.589226 7.573538 5.814011 6.843386 4.583473 2.166472 1.105422 6.999515 7.871550 8.717665 5.511999 5.772186 9.201498 9.361675 7.907165 7.766619 5.678672 7.785853 7.134372 7.229846 2.550540 2.554520 0.000000 2.681937 6.099587 4.659618 5.517760 6.698175 4.804619 7.197009 6.153171 4.919807 6.197652 4.001990 2.179153 1.103629 6.077452 6.531130 7.583478 4.303021 4.252397 7.694407 8.059195 6.614424 6.208852 4.616950 6.990741 6.649614 6.971956 3.115043 2.550567 1.791399 0.000000 2.672288 5.346942 4.663601 5.947768 7.091346 5.666000 7.919232 7.149607 4.909764 5.863074 3.992693 2.176875 1.103329 6.531707 6.807999 7.823115 5.335594 5.093143 8.424825 8.787609 7.701767 7.354429 4.512243 6.701104 6.386268 6.118140 2.548424 3.114389 1.791573 1.789350 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,7,8,5,6,10,4,9,11,2,3,1/E:(3,4)(5,6)/CRV:10.3,12.1/rA:31OOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s1s3s9;s1;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s2;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9741208 0.4871762 0.3667873 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= 6555 NPrTT= 32712 LenC2= 6119 LenP2D= 20433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.31D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.410725111694 -616.520386702115 -0.109661590421 -616.608037129314 -0.087650427199 -615.847570713211 0.760466416103 -616.662644677118 -0.815073963907 -616.734027181504 -0.071382504386 -616.739854598281 -0.005827416777 -616.740452637157 -0.000598038876 -616.740488290983 -0.000035653826 -616.740491055743 -0.000002764760 -616.740485737703 0.000005318040 -616.740485914946 -0.000000177243 -616.740485820755 0.000000094191 -616.740486008294 -0.000000187539 -616.740486013711 -0.000000005417 -616.740486014126 -0.000000000415 -616.740486014152 -0.000000000026 -616.740486014164 -0.000000000012 -616.740486014 18 6.136878967374e+02 -3.141354335033e+03 1.060469491379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408286. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.08D+02 4.33D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 2.23D+01 1.25D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 7.53D-02 3.40D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 3.74D-05 4.70D-04. 43 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 1.70D-09 3.12D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 7.48D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.720 -2.910 116.932 -0.341 2.664 96.301 182.131 -6.039 172.041 -1.084 11.959 186.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.300S Sun Jan 7 21:42:14 2018 -18.79563 -18.75690 -18.74857 -10.01546 -9.94923 -9.94361 -9.91152 -9.90506 -9.89088 -9.89083 -9.88886 -9.88729 -9.88606 -0.99609 -0.92306 -0.91725 -0.76341 -0.71428 -0.69037 -0.63658 -0.62404 -0.59353 -0.55039 -0.51049 -0.50122 -0.48807 -0.45713 -0.45320 -0.42874 -0.42213 -0.40446 -0.39285 -0.38656 -0.36914 -0.36203 -0.35495 -0.34924 -0.33926 -0.32677 -0.31348 -0.29794 -0.29318 -0.29029 -0.28708 -0.28261 -0.27782 -0.27035 -0.26921 -0.24643 -0.21699 -0.21565 -0.03469 0.03985 0.06140 0.08170 0.08900 0.09215 0.10091 0.10416 0.11080 0.12297 0.12690 0.13414 0.14020 0.15231 0.15749 0.16031 0.16711 0.16813 0.17335 0.17965 0.18934 0.19285 0.19819 0.20856 0.21472 0.21867 0.23256 0.24751 0.25553 0.26178 0.27387 0.27689 0.28356 0.28660 0.28920 0.29481 0.30396 0.30796 0.32167 0.32385 0.33766 0.34450 0.35622 0.36706 0.38627 0.39989 0.40902 0.41844 0.44327 0.44821 0.45581 0.46160 0.46499 0.48728 0.49959 0.50799 0.52848 0.54006 0.56349 0.59989 0.61571 0.65953 0.66875 0.72581 0.73370 0.74675 0.78703 0.81322 0.85979 0.86744 0.87954 0.89178 0.90280 0.92814 0.95235 0.95432 0.96743 0.98993 1.01228 1.02510 1.04437 1.04974 1.06572 1.07389 1.08231 1.08587 1.10161 1.10799 1.12763 1.17000 1.18977 1.20463 1.22435 1.23716 1.28195 1.29031 1.36381 1.50418 1.53304 1.67304 1.71460 1.77062 22.40543 22.49797 22.53913 22.57049 22.61416 22.62039 22.62545 22.67692 22.69213 22.70006 41.49071 41.52777 41.57093 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 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 -0.264437 -0.451311 -0.254076 -0.069143 -0.493200 -0.463158 -0.428319 -0.434668 -0.190505 -0.402620 0.251255 -0.224134 -0.675515 0.233552 0.204928 0.221587 0.226464 0.206680 0.207168 0.218695 0.216894 0.206800 0.256369 0.216834 0.214683 0.346253 0.230754 0.222539 0.208927 0.227094 0.233608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.264437 -0.105057 -0.254076 0.164409 -0.066685 -0.030013 -0.002457 -0.010975 0.065864 0.028898 0.251255 0.229159 -0.005887 0.00000 -3.77340515e-01 -5.01899551e-02 -1.71287567e-01 1.33720302e+02 -2.91001452e+00 1.16931678e+02 -3.40897446e-01 2.66351898e+00 9.63007038e+01 -0.2225 -0.0009 -0.0009 -0.0007 5.6262 14.5663 33.2474 42.7837 60.2119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2221 42.1560 60.1432 70.5463 87.3787 88.7174 116.8112 153.0141 157.3077 189.9068 220.2097 256.4340 279.9400 280.4614 331.4938 356.7338 424.8113 458.5138 575.2451 619.7788 680.8563 713.1315 773.3235 800.3234 808.4138 811.8160 864.3798 876.2361 899.6035 949.0675 959.3396 974.9389 981.0361 1015.7491 1034.9392 1039.4621 1064.8754 1095.8266 1108.2889 1112.7597 1124.1374 1135.8328 1151.0747 1180.1001 1197.9933 1214.3796 1224.8378 1235.0423 1248.0770 1256.5512 1276.5625 1296.0475 1301.7585 1306.3354 1310.3152 1335.6413 1342.3620 1364.0334 1398.1844 1401.4022 1462.6910 1463.6259 1469.6358 1473.7954 1474.1675 1474.9403 1487.4301 1492.1568 1630.8332 2961.2687 2966.9937 2979.0745 2990.0268 2995.1627 2995.2036 3009.0552 3011.8772 3017.6292 3039.9635 3042.2260 3054.9917 3059.5860 3067.1617 3079.2142 3091.7736 3106.7540 3579.5578 3.9961 1.7185 2.3653 3.2161 3.2063 3.5981 3.8202 2.9716 2.3195 2.1218 1.2898 1.4582 3.3162 3.8287 4.7355 3.5641 2.3135 3.5775 3.1060 2.7238 3.8126 3.6746 1.3674 1.1097 3.2592 1.5569 3.7376 3.5564 2.4941 2.2853 1.9940 1.4207 2.8650 2.2048 1.8181 2.5890 2.7174 2.3380 2.8798 2.3342 2.6549 1.4713 1.4017 1.4401 1.3324 1.2150 1.2159 1.2742 1.1420 1.3386 1.2895 1.2026 1.3106 1.3750 1.2626 1.4364 1.5288 1.5553 1.3919 1.2737 1.0519 1.0698 1.0797 1.0833 1.0823 1.0629 1.0681 1.0990 9.3707 1.0574 1.0790 1.0629 1.0619 1.0394 1.0582 1.0583 1.0663 1.1021 1.0991 1.0902 1.0997 1.1032 1.1064 1.1047 1.0986 1.1024 1.0667 0.0026 0.0018 0.0050 0.0094 0.0144 0.0167 0.0307 0.0410 0.0338 0.0451 0.0369 0.0565 0.1531 0.1774 0.3066 0.2672 0.2460 0.4431 0.6056 0.6165 1.0413 1.1010 0.4818 0.4188 1.2550 0.6046 1.6453 1.6088 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