Gaussian 09 GINC-KIMIK2029 CBGUSER 000264108 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 487.1821999999998 0 1 AuxInfo=1/0/N:14,13,20,19,21,16,15,18,17,22,6,5,2,1,3,4,7,8,9,12,11,10/E:(15,16)(17,18,19)/CRV:3.3,4.3,5.3,20.1/rA:25ClClClClClClClClClOOO1CCCCCCC3C3C3CHHH/rB:;;;;;;;;;;;;s13;s1s13;s2s14;s3s4s15s16;s10s11s13;s5s15;s6s16s19;s10s12s14;s7s8s9s18;s13;s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31254.inp" -scrdir="/scratch/" chk=000264108.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264108 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 35 35 35 35 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 18 19 15 16 17 17 19 20 22 22 22 18 21 18 25 21 14 15 18 23 16 21 24 17 19 17 20 22 20 1.7272 1.7281 1.7389 1.7466 1.6678 1.6674 1.7463 1.7448 1.7532 1.445 1.4145 1.388 0.9982 1.1887 1.5649 1.5628 1.5441 1.1173 1.5606 1.5205 1.1174 1.5882 1.5343 1.5856 1.5314 1.559 1.3547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 15 15 18 13 13 13 16 16 21 1 1 1 13 13 17 2 2 2 14 14 17 3 3 3 4 4 15 10 10 10 11 11 13 5 5 15 6 6 16 10 10 12 7 7 7 8 8 9 10 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 25 15 18 23 18 23 23 16 21 24 21 24 24 13 17 19 17 19 19 14 17 20 17 20 20 4 15 16 15 16 16 11 13 22 13 22 22 15 20 20 16 19 19 12 14 14 8 9 18 9 18 18 112.6482 112.1542 103.0227 104.6079 112.6514 116.4168 109.5484 110.3674 103.7165 106.1767 112.5712 114.1153 110.8587 109.2786 113.9016 117.7259 115.273 99.7615 109.3991 98.8167 113.7897 117.7688 115.7476 100.2244 108.1963 99.1063 108.6389 113.6095 113.6695 114.2699 113.8407 92.2356 108.0163 107.7867 104.5078 111.0386 109.5872 115.4524 122.0004 130.2067 107.7929 121.9192 130.4436 107.6371 118.34 108.669 132.9705 109.4774 109.3415 108.9207 109.4811 110.0691 109.5344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 21 21 21 18 18 25 25 25 15 15 15 18 18 18 23 23 23 14 14 14 18 18 18 23 23 23 14 14 14 15 15 15 23 23 23 13 13 13 21 21 21 24 24 24 13 13 16 16 24 24 1 1 1 13 13 13 19 19 19 1 1 13 13 17 17 2 2 2 14 14 14 20 20 20 2 2 14 14 17 17 10 10 10 11 11 11 13 13 13 5 5 15 15 10 10 10 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 18 18 18 21 21 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 20 20 20 20 11 13 22 12 14 10 13 22 16 21 24 16 21 24 16 21 24 1 17 19 1 17 19 1 17 19 10 11 22 10 11 22 10 11 22 2 17 20 2 17 20 2 17 20 10 12 10 12 10 12 3 4 16 3 4 16 3 4 16 5 20 5 20 5 20 3 4 15 3 4 15 3 4 15 6 19 6 19 6 19 7 8 9 7 8 9 7 8 9 6 16 6 16 -121.4616 -1.409 121.904 -179.3706 -0.806 -33.8688 -151.8553 79.4182 -1.7469 118.831 -121.6396 -123.8995 -3.3215 116.2078 116.2004 -123.2217 -3.6923 165.1468 38.8051 -64.2253 -81.0286 152.6296 49.5992 45.0416 -81.3002 175.6694 2.9161 121.0418 -113.4469 -110.0064 8.1193 133.6305 124.3348 -117.5395 7.9717 -162.6652 -36.0173 67.1959 82.2816 -151.0705 -47.8574 -41.6133 85.0346 -171.7523 2.6311 -179.0955 116.2315 -65.4951 -119.0279 59.2455 60.1134 -65.3152 177.2124 -176.1851 58.3862 -59.0861 -64.6088 169.9625 52.4902 18.2184 -161.7814 -111.6684 68.3318 144.6504 -35.3494 -61.0833 64.0312 -178.1309 174.9846 -59.9009 57.937 64.4806 -170.4049 -52.567 -17.9509 162.1584 111.0957 -68.7949 -144.9044 35.205 57.339 177.3719 -62.2065 -58.203 61.8299 -177.7485 175.543 -64.4241 55.9976 0.2701 -179.8519 -179.7301 0.1479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 15225 NPrTT= 70587 LenC2= 12170 LenP2D= 35372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00518 0.00728 0.01051 0.01090 0.01632 0.02076 0.02232 0.02880 0.03211 0.03715 0.04520 0.04709 0.04896 0.05223 0.05387 0.05806 0.05988 0.06303 0.07122 0.07482 0.07848 0.08182 0.08481 0.08750 0.08974 0.10077 0.10230 0.10688 0.11624 0.12805 0.13723 0.15505 0.15963 0.18084 0.19234 0.21206 0.21856 0.22267 0.23511 0.23701 0.24776 0.25027 0.25064 0.25165 0.25534 0.25724 0.26029 0.27198 0.27691 0.28584 0.29219 0.29652 0.30592 0.30925 0.31514 0.31881 0.32050 0.32551 0.32755 0.35078 0.36380 0.38171 0.40101 0.40908 0.47301 0.47970 0.48200 1.08046 RFO step: Lambda=-1.32884534D-06. 1 2 3 0.00160327 0.00000165 0.00000000 0.00000124 0.00000017 0.00000017 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.45353 3.45065 3.48035 3.52879 3.33335 3.33828 3.51846 3.49960 3.51625 2.81318 2.70532 2.66903 1.87972 2.32527 2.95158 2.98209 2.93779 2.07784 2.97985 2.89297 2.08021 2.99554 2.90735 2.97560 2.90246 2.98067 2.57476 1.95100 1.92650 1.79739 1.84097 1.95534 2.05453 1.88116 1.93114 1.80727 1.85911 1.97168 1.98580 1.91693 1.92119 1.99529 2.01375 2.03118 1.72961 1.93436 1.71960 1.99168 2.03299 2.03115 1.74778 1.89539 1.72810 1.87290 1.99718 2.00206 1.99073 1.97829 1.61858 1.91779 1.86472 1.84449 1.92625 1.93505 1.97206 2.18528 2.22235 1.87445 2.16811 2.23704 1.87799 2.12318 1.90033 2.25966 1.89968 1.90528 1.90583 1.90428 1.91787 1.93059 -2.17776 -0.08784 2.01680 -3.12126 0.01470 -1.01744 -3.06946 1.01507 -0.04819 2.05090 -2.12097 -2.21230 -0.11321 1.99811 1.96866 -2.21544 -0.10412 2.84089 0.68924 -1.10500 -1.42643 2.70511 0.91087 0.77144 -1.38021 3.10874 0.12182 2.20628 -1.89923 -1.87015 0.21432 2.39199 2.23985 -1.95888 0.21879 -2.80088 -0.61582 1.18510 1.47168 -2.62644 -0.82552 -0.69068 1.49439 -2.98788 0.06413 -3.08368 2.04393 -1.10388 -2.07920 1.05618 1.02896 -1.13706 3.10198 -3.11579 1.00137 -1.04277 -1.14635 2.97081 0.92667 0.30713 -2.78694 -2.01220 1.17692 2.47003 -0.62403 -1.04338 1.11620 -3.11232 3.08328 -1.04032 1.01435 1.14807 -2.97553 -0.92086 -0.35174 2.79942 1.92405 -1.20798 -2.54447 0.60668 1.05112 3.13357 -1.04599 -1.02611 1.05634 -3.12322 3.08419 -1.11654 0.98709 0.07300 -3.07865 -3.11743 0.01410 -0.00007 -0.00005 0.00010 -0.00024 0.00003 0.00008 0.00018 0.00012 -0.00033 0.00011 -0.00020 -0.00023 0.00000 0.00003 -0.00001 -0.00021 -0.00008 0.00004 -0.00013 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00004 0.00001 -0.00007 0.00000 0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00004 0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00007 -0.00007 0.00006 0.00005 -0.00007 0.00009 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00006 0.00009 0.00002 0.00004 -0.00001 0.00000 0.00003 0.00006 0.00000 -0.00003 -0.00005 -0.00005 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00004 0.00002 -0.00003 -0.00004 0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00008 -0.00006 -0.00002 0.00000 0.00004 0.00006 0.00006 0.00009 0.00001 0.00004 0.00002 0.00001 0.00005 0.00003 0.00003 0.00006 0.00004 0.00000 0.00004 0.00001 0.00005 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00006 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00005 -0.00004 -0.00008 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00005 -0.00007 -0.00007 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00006 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00002 0.00008 -0.00003 -0.00001 0.00003 0.00004 -0.00006 0.00003 -0.00004 0.00001 0.00002 -0.00023 0.00004 0.00019 -0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00008 0.00001 0.00008 0.00011 -0.00014 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2.81368 2.70478 2.66842 1.87972 2.32548 2.95154 2.98170 2.93790 2.07790 2.97959 2.89295 2.08038 2.99573 2.90747 2.97563 2.90242 2.98114 2.57456 1.95106 1.92664 1.79734 1.84094 1.95538 2.05442 1.88135 1.93110 1.80742 1.85924 1.97122 1.98627 1.91708 1.92079 1.99545 2.01380 2.03108 1.72910 1.93401 1.72034 1.99187 2.03268 2.03116 1.74708 1.89600 1.72823 1.87346 1.99732 2.00210 1.99032 1.97789 1.61853 1.91780 1.86473 1.84367 1.92646 1.93543 1.97222 2.18506 2.22258 1.87438 2.16798 2.23700 1.87815 2.12327 1.90043 2.25947 1.89938 1.90541 1.90533 1.90472 1.91770 1.93098 -2.17507 -0.08490 2.01950 -3.12295 0.01239 -1.01608 -3.06824 1.01565 -0.04801 2.05174 -2.12082 -2.21194 -0.11219 1.99843 1.96906 -2.21438 -0.10375 2.84090 0.68944 -1.10531 -1.42654 2.70518 0.91044 0.77136 -1.38011 3.10833 0.11948 2.20407 -1.90066 -1.87233 0.21226 2.39071 2.23752 -1.96108 0.21737 -2.80068 -0.61637 1.18458 1.47142 -2.62745 -0.82650 -0.69087 1.49345 -2.98879 0.06485 -3.08363 2.04515 -1.10333 -2.07776 1.05695 1.02826 -1.13831 3.10133 -3.11660 1.00001 -1.04353 -1.14747 2.96915 0.92561 0.30716 -2.78569 -2.01195 1.17838 2.47060 -0.62225 -1.04293 1.11712 -3.11200 3.08417 -1.03897 1.01510 1.14845 -2.97469 -0.92062 -0.35134 2.80026 1.92530 -1.20629 -2.54378 0.60782 1.05044 3.13211 -1.04676 -1.02652 1.05515 -3.12372 3.08310 -1.11841 0.98590 0.07292 -3.07920 -3.11877 0.01229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000059 0.008653 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996656e-06 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 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 18 19 15 16 17 17 19 20 22 22 22 18 21 18 25 21 14 15 18 23 16 21 24 17 19 17 20 22 20 1.8275 1.826 1.8417 1.8674 1.7639 1.7665 1.8619 1.8519 1.8607 1.4887 1.4316 1.4124 0.9947 1.2305 1.5619 1.5781 1.5546 1.0995 1.5769 1.5309 1.1008 1.5852 1.5385 1.5746 1.5359 1.5773 1.3625 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 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 18 18 14 14 14 15 15 18 13 13 13 16 16 21 1 1 1 13 13 17 2 2 2 14 14 17 3 3 3 4 4 15 10 10 10 11 11 13 5 5 15 6 6 16 10 10 12 7 7 7 8 8 9 10 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 25 15 18 23 18 23 23 16 21 24 21 24 24 13 17 19 17 19 19 14 17 20 17 20 20 4 15 16 15 16 16 11 13 22 13 22 22 15 20 20 16 19 19 12 14 14 8 9 18 9 18 18 111.7841 110.3805 102.9829 105.4796 112.0329 117.7161 107.7823 110.6462 103.5491 106.5192 112.9691 113.7779 109.832 110.0762 114.3216 115.3794 116.3779 99.0991 110.8306 98.526 114.1146 116.4819 116.3764 100.1404 108.5977 99.0131 107.3091 114.4299 114.7098 114.0603 113.3478 92.7378 109.8815 106.8408 105.6814 110.3663 110.8701 112.9909 125.2076 127.3311 107.3979 124.2234 128.1729 107.6011 121.6491 108.8809 129.4691 108.8436 109.1643 109.1958 109.1073 109.8861 110.6145 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 21 21 21 18 18 25 25 25 15 15 15 18 18 18 23 23 23 14 14 14 18 18 18 23 23 23 14 14 14 15 15 15 23 23 23 13 13 13 21 21 21 24 24 24 13 13 16 16 24 24 1 1 1 13 13 13 19 19 19 1 1 13 13 17 17 2 2 2 14 14 14 20 20 20 2 2 14 14 17 17 10 10 10 11 11 11 13 13 13 5 5 15 10 10 10 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 18 18 18 21 21 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 20 20 20 11 13 22 12 14 10 13 22 16 21 24 16 21 24 16 21 24 1 17 19 1 17 19 1 17 19 10 11 22 10 11 22 10 11 22 2 17 20 2 17 20 2 17 20 10 12 10 12 10 12 3 4 16 3 4 16 3 4 16 5 20 5 20 5 20 3 4 15 3 4 15 3 4 15 6 19 6 19 6 19 7 8 9 7 8 9 7 8 9 6 16 6 -124.7765 -5.0326 115.554 -178.8348 0.8422 -58.2948 -175.8669 58.159 -2.7612 117.5079 -121.5227 -126.7553 -6.4862 114.4832 112.7958 -126.9351 -5.9657 162.7709 39.4905 -63.3116 -81.7284 154.9912 52.1891 44.2003 -79.0801 178.1178 6.9796 126.4106 -108.8181 -107.1516 12.2794 137.0507 128.3337 -112.2353 12.536 -160.4788 -35.2837 67.9014 84.321 -150.4839 -47.2988 -39.5732 85.622 -171.1929 3.6743 -176.682 117.1088 -63.2474 -119.1293 60.5145 58.9551 -65.1488 177.7305 -178.5218 57.3743 -59.7464 -65.681 170.2151 53.0944 17.597 -159.6799 -115.2903 67.4328 141.5226 -35.7544 -59.7815 63.9535 -178.3227 176.6589 -59.606 58.1178 65.7796 -170.4853 -52.7616 -20.1532 160.3948 110.2399 -69.2121 -145.7876 34.7604 60.2246 179.5403 -59.9308 -58.7918 60.524 -178.9471 176.7114 -63.9729 56.556 4.1825 -176.3939 -178.6157 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 487.1821999999998 AuxInfo=1/0/N:14,13,20,19,21,16,15,18,17,22,6,5,2,1,3,4,7,8,9,12,11,10/E:(15,16)(17,18,19)/CRV:3.3,4.3,5.3,20.1/rA:25ClClClClClClClClClOOO1CCCCCCC3C3C3CHHH/rB:;;;;;;;;;;;;s13;s1s13;s2s14;s3s4s15s16;s10s11s13;s5s15;s6s16s19;s10s12s14;s7s8s9s18;s13;s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.564954 0.000000 3.461955 3.472810 0.000000 3.536850 3.512943 2.831246 0.000000 3.193797 5.457712 4.138690 5.482807 0.000000 5.454995 3.200512 4.145756 5.475647 3.513058 0.000000 5.689140 7.512272 7.987961 6.997080 5.708890 6.911496 0.000000 3.861568 7.273827 6.776357 5.457183 5.416531 7.302791 2.850565 0.000000 5.381344 6.200335 7.094297 5.233445 6.440791 6.890606 2.855092 2.856269 0.000000 4.755377 4.740580 5.838843 5.163384 4.273547 4.261586 2.894508 3.946117 2.969470 0.000000 3.259457 5.723840 5.389947 5.244079 2.781055 4.657660 2.978882 3.041831 3.946299 2.292391 0.000000 6.167126 3.626636 6.010664 5.404973 5.445403 3.732743 4.899280 5.965966 4.233237 2.238329 4.327528 0.000000 2.759145 4.038673 4.038379 2.991123 3.786850 4.453727 4.128329 3.258320 3.160222 2.415614 2.418562 3.644685 0.000000 4.038756 2.756298 4.040485 3.007969 4.429474 3.758088 4.869134 4.618831 3.568004 2.385292 3.454503 2.487688 1.564885 0.000000 1.727174 3.965174 2.785334 2.802385 2.801378 3.986559 5.250754 4.118599 4.688527 3.515155 2.746261 4.557266 1.562828 2.448159 0.000000 3.963186 1.728065 2.784222 2.793541 3.981620 2.797440 6.125672 5.713197 5.095573 3.511214 4.080511 3.250903 2.458116 1.560557 2.287563 0.000000 2.838608 2.837903 1.738901 1.746642 3.894633 3.895776 6.491022 5.364416 5.376556 4.350079 4.208412 4.660447 2.409626 2.414133 1.588154 1.585638 0.000000 3.524861 5.069551 5.315797 4.531976 3.755784 4.741292 2.691818 2.709534 2.707821 1.444966 1.387990 3.477100 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5.983706 5.240489 4.452553 4.364012 3.059530 4.109601 3.086759 0.000000 3.340384 5.961325 5.580960 5.319720 3.108629 4.921954 3.111124 3.139886 4.105387 2.375088 0.000000 6.305101 3.656849 6.089865 5.451888 5.566777 3.752526 5.137116 6.131190 4.262245 2.326410 4.505415 0.000000 2.864551 4.133240 4.147902 3.034785 3.972690 4.572593 4.240996 3.288574 3.224506 2.444159 2.437203 3.686012 0.000000 4.137954 2.858956 4.155656 3.062014 4.576999 3.882364 4.978561 4.626543 3.513130 2.410712 3.528674 2.500515 1.561909 0.000000 1.827529 4.052904 2.884366 2.900590 2.933888 4.080910 5.412715 4.196022 4.784198 3.543049 2.796219 4.573007 1.578052 2.457089 0.000000 4.044942 1.826006 2.880265 2.880460 4.074269 2.920906 6.291658 5.752185 5.068040 3.551785 4.203638 3.232072 2.465787 1.576871 2.287064 0.000000 2.887207 2.894474 1.841724 1.867354 3.982356 4.002012 6.621161 5.354444 5.365304 4.374701 4.271329 4.644464 2.407116 2.416665 1.585173 1.574622 0.000000 3.651496 5.219371 5.468355 4.576659 4.016560 4.911376 2.808149 2.811515 2.831394 1.488669 1.412388 3.580350 1.554610 2.480424 2.681238 3.584460 3.841851 0.000000 2.864479 3.997326 3.107386 4.118744 1.763931 2.819968 5.736862 5.220347 5.626422 3.495169 2.843571 4.299627 2.565922 2.923876 1.538505 2.341166 2.367047 3.106038 0.000000 3.996155 2.860995 3.114610 4.110948 2.807626 1.766542 6.237245 6.031903 5.762208 3.488332 3.727600 3.489345 2.946068 2.527918 2.340293 1.535915 2.365635 3.598173 1.362504 0.000000 5.148808 3.594828 5.373511 4.591792 4.778042 3.725449 4.367682 4.986619 3.468148 1.431595 3.434656 1.230483 2.478502 1.530896 3.483410 2.603229 3.775200 2.418139 3.432145 2.918773 0.000000 4.491429 6.391046 6.718381 5.261200 5.442698 6.443040 1.861888 1.851908 1.860719 2.444039 2.463738 4.474611 2.611549 3.532639 3.932709 4.885331 5.010645 1.577301 4.628759 5.130940 3.434998 0.000000 2.912035 4.662221 4.484378 2.681201 4.847555 5.593235 4.437361 2.823466 2.927560 3.246745 3.125158 4.455617 1.099545 2.221954 2.181530 3.176972 2.758711 2.198008 3.497095 3.919179 3.285948 2.606821 0.000000 4.757497 2.908579 4.591120 2.827365 5.632985 4.750228 5.416753 4.893729 3.321679 3.145448 4.423943 2.871519 2.234552 1.100801 3.244260 2.208186 2.862140 3.212668 3.942160 3.482107 2.170799 3.877579 2.406295 0.000000 4.253386 6.716205 6.524841 6.272837 3.627861 5.403690 2.623544 3.448083 4.359791 2.566650 0.994703 4.787458 3.315660 4.262831 3.779727 5.022866 5.230913 1.990679 3.651483 4.446843 3.854628 2.641453 3.964674 5.134729 0.000000 0.2213205 0.1276262 0.1230230 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= 272 276 276 276 278 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 15225 NPrTT= 70587 LenC2= 12030 LenP2D= 34822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 282 282 282 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -4747.14985803458 -4746.46454265151 0.685315383074 -4747.23515092308 -0.770608271578 -4747.19335065916 0.041800263927 -4747.39861780840 -0.205267149247 -4747.44300665769 -0.044388849285 -4747.44618572250 -0.003179064814 -4747.44691122008 -0.000725497583 -4747.44694342866 -0.000032208574 -4747.44696352014 -0.000020091480 -4747.44696893619 -0.000005416048 -4747.44751635635 -0.000547420159 -4747.44751800473 -0.000001648388 -4747.44751630534 0.000001699394 -4747.44751865138 -0.000002346043 -4747.44751873013 -0.000000078742 -4747.44751873175 -0.000000001624 -4747.44751873198 -0.000000000235 -4747.44751873196 0.000000000024 -4747.44751873200 -0.000000000042 -4747.44751873 20 4.735416399919e+03 -1.894747193986e+04 5.619460016329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288588 IEndB= 288588 NGot= 939524096 MDV= 939341251 LenX= 939341251 LenY= 939252006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04817423e-01 -5.65017178e-01 6.04929179e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 17 17 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.005328163 -0.046580252 0.000931226 0.029862878 0.029197380 0.020642892 0.046014934 -0.018406928 -0.014592607 -0.010137598 -0.008114626 0.049552903 0.003783250 -0.020665950 -0.054465872 0.021282999 0.038362718 -0.037772049 -0.037573246 0.017986015 -0.037784235 -0.003423964 -0.053878781 0.007460591 -0.004040288 0.027564909 0.048170980 -0.003702070 0.006874496 -0.005849157 0.000378497 -0.013879247 -0.023831965 0.017348039 0.072580017 0.000001214 -0.004438327 0.001236717 0.013450404 -0.006931876 -0.002881633 0.013741760 0.005075848 0.039358012 0.002944695 -0.022752615 -0.028107713 -0.012997264 -0.029481338 0.021897613 -0.029118478 -0.005732611 0.001341651 0.002278104 0.001473457 0.015783478 0.039500017 -0.018452902 -0.030462768 0.029601156 -0.009363289 -0.051874077 0.003489194 0.028522738 0.003039960 -0.005784078 0.005532655 0.004867661 -0.007698674 0.002094304 -0.002396325 -0.008964418 -0.000011312 -0.002842327 0.007093660 0.072580017 0.024680914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4747.50181715604 -4747.50187879664 -0.000061640592 -4747.50187193744 0.000006859198 -4747.50188088863 -0.000008951189 -4747.50264549802 -0.000764609395 -4747.50264602685 -0.000000528828 -4747.50264469536 0.000001331486 -4747.50264724453 -0.000002549163 -4747.50264731699 -0.000000072459 -4747.50264732203 -0.000000005044 -4747.50264732251 -0.000000000478 -4747.50264732257 -0.000000000065 -4747.50264732258 -0.000000000005 -4747.50264732 13 4.733298873417e+03 -1.872364637397e+04 5.508797692894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288588 IEndB= 288588 NGot= 939524096 MDV= 939341251 LenX= 939341251 LenY= 939252006 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.757074 -100.756874 -100.754366 -100.749367 -100.746159 -100.743809 -100.739280 -100.736136 -100.733921 -18.849019 -18.832848 -18.805619 -10.112706 -10.095650 -10.077844 -10.073733 -10.050238 -10.050137 -10.017166 -10.015111 -9.992028 -9.989988 -9.235720 -9.235458 -9.233002 -9.228017 -9.224945 -9.222572 -9.217980 -9.214908 -9.212740 -7.062304 -7.062084 -7.059805 -7.054458 -7.051442 -7.048861 -7.047576 -7.047509 -7.047097 -7.046596 -7.044855 -7.044684 -7.044315 -7.041561 -7.039925 -7.039387 -7.038973 -7.036792 -7.035885 -7.034372 -7.034215 -7.029376 -7.029351 -7.026405 -7.026281 -7.024225 -7.024126 -1.063714 -1.020787 -0.976996 -0.931845 -0.889190 -0.850279 -0.838054 -0.822110 -0.807756 -0.799014 -0.795963 -0.792078 -0.784836 -0.755371 -0.725642 -0.680501 -0.667835 -0.615001 -0.594553 -0.582259 -0.560491 -0.538544 -0.523521 -0.514875 -0.498005 -0.483518 -0.463806 -0.458142 -0.452344 -0.443504 -0.442431 -0.430817 -0.420138 -0.413275 -0.408276 -0.405289 -0.398240 -0.376078 -0.371225 -0.370386 -0.351809 -0.339866 -0.336170 -0.330645 -0.325758 -0.323952 -0.317946 -0.312124 -0.311721 -0.307814 -0.306107 -0.302047 -0.300963 -0.297385 -0.297255 -0.294925 -0.292871 -0.289859 -0.289189 -0.287489 -0.266465 -0.248766 -0.120496 -0.111720 -0.100019 -0.089186 -0.082387 -0.076277 -0.068157 -0.059126 -0.034105 -0.025991 -0.016784 0.006867 0.031225 0.038890 0.046145 0.066645 0.088867 0.099939 0.108799 0.117348 0.126494 0.150849 0.167331 0.178133 0.182975 0.198885 0.218846 0.225857 0.238004 0.253449 0.255196 0.276941 0.284878 0.293313 0.303959 0.317611 0.326143 0.335078 0.340136 0.349897 0.358760 0.365798 0.373430 0.380850 0.388705 0.396630 0.410780 0.413788 0.417480 0.435128 0.457226 0.458964 0.475597 0.485496 0.486835 0.494528 0.522263 0.525603 0.531082 0.542316 0.555818 0.574634 0.580690 0.595427 0.602593 0.610454 0.616720 0.627644 0.637888 0.648490 0.655325 0.658402 0.666325 0.674411 0.682823 0.693510 0.701142 0.706264 0.711598 0.722353 0.725926 0.729428 0.738161 0.750259 0.754706 0.758449 0.767857 0.782103 0.787579 0.798783 0.839477 0.845924 0.853335 0.866934 0.879124 0.903088 0.924103 0.947569 0.968616 0.980053 0.984139 0.990333 0.995125 1.022468 1.032609 1.056629 1.070374 1.090166 1.105781 1.156916 1.159906 1.188179 1.219875 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22398 0.97524 1.00920 1.09756 0.91765 1.80302 1.78062 1.80335 0.22693 0.22919 0.22690 0.93105 0.64097 0.93553 0.92987 0.50282 0.92738 0.74386 1.22398 0.97524 1.00928 1.09856 0.91512 1.79484 1.79362 1.79846 0.22771 0.22784 0.22736 0.82556 0.80992 0.87253 0.76801 0.74355 0.83642 0.74387 1.22396 0.97524 1.00967 1.10159 0.89867 1.78387 1.80011 1.80265 0.22899 0.22724 0.22696 0.68161 0.89324 0.92625 0.55357 0.87052 0.90259 0.74387 1.22397 0.97522 1.00978 1.09710 0.90537 1.80232 1.80211 1.78227 0.22700 0.22710 0.22933 0.92148 0.91822 0.65867 0.91226 0.92262 0.53502 0.74385 1.22398 0.97534 1.00863 1.10250 0.91738 1.80303 1.80014 1.78385 0.22695 0.22697 0.22844 0.93070 0.89655 0.68708 0.93016 0.86223 0.57263 0.74386 1.22397 0.97542 1.00856 1.10407 0.91516 1.79867 1.79215 1.79604 0.22739 0.22764 0.22724 0.87397 0.79427 0.84489 0.85799 0.71819 0.77742 0.74388 1.22394 0.97528 1.01027 1.09874 0.90721 1.79114 1.80166 1.79352 0.22830 0.22705 0.22801 0.77476 0.91381 0.80603 0.71877 0.87999 0.73552 0.74388 1.22394 0.97515 1.01064 1.09982 0.90304 1.80287 1.78106 1.80238 0.22689 0.22936 0.22699 0.92924 0.64378 0.92296 0.93113 0.48609 0.90145 0.74388 1.22395 0.97514 1.01056 1.09863 0.90350 1.80273 1.79708 1.78656 0.22692 0.22753 0.22878 0.92695 0.85384 0.71531 0.93651 0.79686 0.61048 1.13249 0.85912 0.95929 0.90162 1.17483 1.00791 1.20963 0.33899 0.19134 0.39852 1.13232 0.85938 0.94704 0.91285 1.20655 1.23975 1.00963 0.39135 0.42864 0.23389 1.13257 0.85905 0.98646 0.84852 1.17114 1.06433 1.12994 0.38702 0.18752 0.37453 1.17431 0.81392 0.71909 0.61060 0.84006 0.87388 0.91025 -0.01686 0.06796 0.16498 1.17431 0.81395 0.72337 0.61587 0.83290 0.85023 0.94983 0.01499 0.01977 0.29970 1.17454 0.81373 0.70786 0.78255 0.86170 0.77068 0.86479 0.06090 0.09063 0.04401 1.17453 0.81375 0.70982 0.75347 0.83619 0.81044 0.85635 0.08767 0.07420 0.04903 1.17485 0.81348 0.71064 0.89970 0.78628 0.85800 0.75223 0.17292 0.12705 0.20701 1.17462 0.81381 0.75483 0.44489 0.89728 0.72286 0.80945 0.00187 0.05396 0.05972 1.17442 0.81389 0.73433 0.63267 0.86534 0.88584 0.79628 0.15156 -0.04326 -0.06026 1.17439 0.81389 0.73015 0.66493 0.85660 0.86502 0.83525 0.17379 -0.04980 -0.01905 1.17465 0.81382 0.80548 0.26850 0.77431 0.88712 0.77025 0.13726 0.04173 0.13684 1.17491 0.81353 0.71312 1.02362 0.84361 0.75634 0.76734 0.18082 0.20587 0.22389 0.50679 0.11254 0.50419 0.12018 0.46919 0.14404 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C H H H 0.094887 0.108133 0.149399 0.106290 0.079596 0.093072 0.142103 0.159320 0.134779 -0.173746 -0.361400 -0.141094 -0.158197 -0.294898 -0.171396 -0.165458 -0.502160 0.266705 0.049194 -0.045174 0.190025 -0.703056 0.380674 0.375626 0.386775 0.00000 -5.90333147e-01 -7.37677929e-01 5.30944578e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5005 -1.8750 0.1350 2.4053 -188.1376 -200.9941 -180.6228 3.5544 1.0494 2.0779 1.7806 -11.0759 9.2954 3.5544 1.0494 2.0779 -11.7124 68.0919 -47.0794 2.3194 36.7959 -36.3323 -20.3051 41.1632 -8.5805 -2.6862 -6526.7065 -2966.8594 -2392.3178 -129.9253 127.3037 -73.5153 26.0571 84.0222 53.9024 -1557.6166 -1469.4827 -875.7850 19.7096 -1.9203 -28.8860 0 -4747.5026473 8.171E-9 1.333E-4 1.3238303,-8.2346963,6.9108661,2.6426354,0.7801768,1.5448376 C01 [X(C10H3Cl9O3)] -0.5903331 -0.7376779 0.0530945 @ -0.000006759 0.000068558 -0.000016464 -0.000015331 -0.000036229 -0.000030600 0.000089641 -0.000042772 -0.000013046 -0.000028318 0.000086174 -0.000240667 -0.000075370 -0.000030327 -0.000022486 0.000044591 0.000048158 -0.000051759 -0.000130515 0.000048359 -0.000112979 -0.000038235 -0.000124115 -0.000008139 0.000011910 -0.000178665 -0.000271724 0.000065603 0.000219937 0.000172526 0.000057748 0.000067927 0.000242367 -0.000010454 0.000034940 0.000002380 0.000106172 -0.000089930 0.000019757 0.000162235 0.000070915 -0.000067671 0.000054207 -0.000014635 0.000016856 -0.000127165 0.000044154 -0.000084657 -0.000126328 0.000010226 0.000300833 0.000072293 -0.000353764 -0.000301256 -0.000138325 0.000165205 -0.000036857 0.000010343 -0.000167677 0.000112068 -0.000100708 -0.000159757 -0.000150373 0.000139981 0.000325726 0.000485887 0.000009293 -0.000025092 0.000033114 -0.000051478 -0.000001401 0.000043276 0.000024967 0.000034087 -0.000020388 487.1821999999998 AuxInfo=1/0/N:14,13,20,19,21,16,15,18,17,22,6,5,2,1,3,4,7,8,9,12,11,10/E:(15,16)(17,18,19)/CRV:3.3,4.3,5.3,20.1/rA:25ClClClClClClClClClOOO1CCCCCCC3C3C3CHHH/rB:;;;;;;;;;;;;s13;s1s13;s2s14;s3s4s15s16;s10s11s13;s5s15;s6s16s19;s10s12s14;s7s8s9s18;s13;s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264108 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H3Cl9O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 487.1821999999998 0 1 AuxInfo=1/0/N:14,13,20,19,21,16,15,18,17,22,6,5,2,1,3,4,7,8,9,12,11,10/E:(15,16)(17,18,19)/CRV:3.3,4.3,5.3,20.1/rA:25ClClClClClClClClClOOO1CCCCCCC3C3C3CHHH/rB:;;;;;;;;;;;;s13;s1s13;s2s14;s3s4s15s16;s10s11s13;s5s15;s6s16s19;s10s12s14;s7s8s9s18;s13;s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31912.inp" -scrdir="/scratch/" chk=000264108-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 000264108 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 35 35 35 35 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000417 0.000148 0.014697 0.003935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.212301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3734.0470596073 298 648 298 120 120 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 25 25 25 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 0 487.1821999999998 AuxInfo=1/0/N:14,13,20,19,21,16,15,18,17,22,6,5,2,1,3,4,7,8,9,12,11,10/E:(15,16)(17,18,19)/CRV:3.3,4.3,5.3,20.1/rA:25ClClClClClClClClClOOO1CCCCCCC3C3C3CHHH/rB:;;;;;;;;;;;;s13;s1s13;s2s14;s3s4s15s16;s10s11s13;s5s15;s6s16s19;s10s12s14;s7s8s9s18;s13;s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.709138 0.000000 3.532752 3.563096 0.000000 3.614260 3.597215 2.987545 0.000000 3.405709 5.614975 4.235926 5.699679 0.000000 5.638286 3.388729 4.313205 5.697356 3.525475 0.000000 5.916214 7.760291 8.257710 7.075658 6.154542 7.231343 0.000000 3.972502 7.362418 6.876964 5.325562 5.847476 7.559050 3.020519 0.000000 5.602269 6.169294 7.197691 5.132519 6.804492 7.028724 3.033728 3.024529 0.000000 4.894647 4.881018 5.983705 5.240489 4.452553 4.364012 3.059530 4.109600 3.086758 0.000000 3.340384 5.961324 5.580960 5.319720 3.108628 4.921955 3.111124 3.139886 4.105387 2.375088 0.000000 6.305102 3.656849 6.089865 5.451889 5.566778 3.752527 5.137116 6.131190 4.262245 2.326410 4.505416 0.000000 2.864551 4.133240 4.147902 3.034785 3.972690 4.572593 4.240996 3.288574 3.224506 2.444159 2.437202 3.686012 0.000000 4.137955 2.858956 4.155655 3.062015 4.576999 3.882364 4.978562 4.626543 3.513130 2.410711 3.528674 2.500515 1.561909 0.000000 1.827528 4.052905 2.884365 2.900590 2.933888 4.080911 5.412716 4.196021 4.784198 3.543049 2.796219 4.573008 1.578053 2.457089 0.000000 4.044942 1.826006 2.880265 2.880461 4.074270 2.920905 6.291658 5.752185 5.068040 3.551784 4.203638 3.232072 2.465787 1.576871 2.287064 0.000000 2.887207 2.894474 1.841723 1.867354 3.982357 4.002012 6.621162 5.354444 5.365304 4.374700 4.271329 4.644465 2.407116 2.416664 1.585173 1.574622 0.000000 3.651496 5.219372 5.468354 4.576659 4.016561 4.911377 2.808149 2.811514 2.831394 1.488669 1.412388 3.580351 1.554610 2.480425 2.681238 3.584460 3.841851 0.000000 2.864478 3.997326 3.107385 4.118744 1.763932 2.819968 5.736862 5.220346 5.626422 3.495168 2.843571 4.299627 2.565921 2.923875 1.538505 2.341165 2.367047 3.106037 0.000000 3.996155 2.860995 3.114610 4.110948 2.807627 1.766542 6.237246 6.031903 5.762209 3.488332 3.727600 3.489346 2.946068 2.527918 2.340294 1.535914 2.365635 3.598174 1.362504 0.000000 5.148808 3.594828 5.373511 4.591793 4.778042 3.725449 4.367682 4.986618 3.468148 1.431594 3.434656 1.230483 2.478502 1.530897 3.483410 2.603229 3.775201 2.418139 3.432145 2.918774 0.000000 4.491429 6.391046 6.718380 5.261201 5.442698 6.443041 1.861888 1.851908 1.860720 2.444039 2.463738 4.474611 2.611549 3.532640 3.932709 4.885332 5.010646 1.577301 4.628758 5.130940 3.434998 0.000000 2.912035 4.662221 4.484377 2.681201 4.847555 5.593235 4.437361 2.823466 2.927561 3.246744 3.125158 4.455617 1.099544 2.221954 2.181530 3.176972 2.758711 2.198008 3.497094 3.919179 3.285948 2.606822 0.000000 4.757497 2.908579 4.591119 2.827365 5.632985 4.750228 5.416753 4.893729 3.321679 3.145447 4.423943 2.871519 2.234552 1.100801 3.244260 2.208186 2.862140 3.212668 3.942160 3.482108 2.170799 3.877580 2.406295 0.000000 4.253386 6.716205 6.524841 6.272837 3.627861 5.403690 2.623545 3.448083 4.359791 2.566651 0.994704 4.787459 3.315660 4.262832 3.779727 5.022866 5.230913 1.990679 3.651483 4.446843 3.854628 2.641453 3.964674 5.134729 0.000000 C10H3Cl9O3 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 0 487.1821999999998 AuxInfo=1/0/N:14,13,20,19,21,16,15,18,17,22,6,5,2,1,3,4,7,8,9,12,11,10/E:(15,16)(17,18,19)/CRV:3.3,4.3,5.3,20.1/rA:25ClClClClClClClClClOOO1CCCCCCC3C3C3CHHH/rB:;;;;;;;;;;;;s13;s1s13;s2s14;s3s4s15s16;s10s11s13;s5s15;s6s16s19;s10s12s14;s7s8s9s18;s13;s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2213205 0.1276262 0.1230230 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= 15225 NPrTT= 70587 LenC2= 12030 LenP2D= 34822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 282 282 282 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -4747.19334312861 -4746.35518942912 0.838153699486 -4747.34535983067 -0.990170401552 -4747.27883303765 0.066526793022 -4747.43885081144 -0.160017773789 -4747.49903262977 -0.060181818331 -4747.50133597410 -0.002303344329 -4747.50218458138 -0.000848607284 -4747.50224000451 -0.000055423123 -4747.50225932557 -0.000019321069 -4747.50226485528 -0.000005529702 -4747.50253391866 -0.000269063381 -4747.50253278453 0.000001134125 -4747.50253446945 -0.000001684915 -4747.50253557094 -0.000001101493 -4747.50253584632 -0.000000275380 -4747.50253585370 -0.000000007380 -4747.50253585438 -0.000000000675 -4747.50253585442 -0.000000000040 -4747.50253585436 0.000000000058 -4747.50253585450 -0.000000000140 -4747.50253585 21 4.733299127298e+03 -1.872364680257e+04 5.508798079814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289060 IEndB= 289060 NGot= 939524096 MDV= 939340779 LenX= 939340779 LenY= 939251534 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.74D-14 1.28D-09 XBig12= 3.27D+02 6.15D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.74D-14 1.28D-09 XBig12= 8.56D+01 1.98D+00. 75 vectors produced by pass 2 Test12= 2.74D-14 1.28D-09 XBig12= 1.11D+00 1.32D-01. 75 vectors produced by pass 3 Test12= 2.74D-14 1.28D-09 XBig12= 2.99D-03 4.30D-03. 75 vectors produced by pass 4 Test12= 2.74D-14 1.28D-09 XBig12= 2.70D-06 1.11D-04. 42 vectors produced by pass 5 Test12= 2.74D-14 1.28D-09 XBig12= 6.27D-10 2.49D-06. 3 vectors produced by pass 6 Test12= 2.74D-14 1.28D-09 XBig12= 2.06D-13 3.53D-08. 1 vectors produced by pass 7 Test12= 2.74D-14 1.28D-09 XBig12= 5.63D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 421 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.212 -15.824 198.480 8.046 -6.228 187.182 308.922 -52.164 411.579 21.620 -31.119 369.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3763.900S 2018-02-27T09:00:58.000+01:00 -100.75706 -100.75687 -100.75434 -100.74936 -100.74617 -100.74381 -100.73929 -100.73614 -100.73390 -18.84902 -18.83285 -18.80563 -10.11270 -10.09566 -10.07785 -10.07374 -10.05024 -10.05014 -10.01716 -10.01511 -9.99203 -9.99000 -9.23570 -9.23545 -9.23298 -9.22801 -9.22495 -9.22257 -9.21799 -9.21491 -9.21272 -7.06229 -7.06208 -7.05979 -7.05445 -7.05145 -7.04886 -7.04756 -7.04751 -7.04708 -7.04659 -7.04486 -7.04466 -7.04429 -7.04156 -7.03991 -7.03937 -7.03896 -7.03680 -7.03589 -7.03437 -7.03422 -7.02939 -7.02936 -7.02641 -7.02629 -7.02421 -7.02411 -1.06372 -1.02079 -0.97700 -0.93185 -0.88918 -0.85028 -0.83805 -0.82211 -0.80776 -0.79901 -0.79595 -0.79208 -0.78484 -0.75538 -0.72564 -0.68050 -0.66784 -0.61500 -0.59456 -0.58226 -0.56049 -0.53855 -0.52352 -0.51487 -0.49801 -0.48352 -0.46380 -0.45814 -0.45234 -0.44351 -0.44244 -0.43082 -0.42014 -0.41328 -0.40828 -0.40529 -0.39824 -0.37608 -0.37123 -0.37039 -0.35181 -0.33986 -0.33616 -0.33063 -0.32575 -0.32395 -0.31793 -0.31212 -0.31172 -0.30782 -0.30610 -0.30205 -0.30096 -0.29738 -0.29725 -0.29492 -0.29287 -0.28986 -0.28918 -0.28748 -0.26647 -0.24877 -0.12049 -0.11172 -0.10003 -0.08919 -0.08238 -0.07627 -0.06816 -0.05913 -0.03410 -0.02599 -0.01679 0.00686 0.03122 0.03890 0.04615 0.06665 0.08887 0.09994 0.10880 0.11735 0.12649 0.15085 0.16733 0.17814 0.18296 0.19888 0.21885 0.22590 0.23801 0.25345 0.25520 0.27695 0.28490 0.29332 0.30401 0.31761 0.32616 0.33509 0.34016 0.34990 0.35877 0.36579 0.37348 0.38085 0.38869 0.39664 0.41079 0.41379 0.41749 0.43510 0.45720 0.45896 0.47560 0.48550 0.48685 0.49454 0.52225 0.52560 0.53108 0.54233 0.55581 0.57463 0.58069 0.59545 0.60260 0.61044 0.61672 0.62766 0.63790 0.64847 0.65535 0.65841 0.66635 0.67442 0.68285 0.69352 0.70113 0.70626 0.71161 0.72235 0.72592 0.72943 0.73819 0.75025 0.75471 0.75844 0.76786 0.78208 0.78760 0.79879 0.83949 0.84593 0.85333 0.86692 0.87913 0.90308 0.92409 0.94757 0.96859 0.98006 0.98414 0.99034 0.99513 1.02246 1.03260 1.05660 1.07037 1.09016 1.10579 1.15694 1.15993 1.18819 1.21988 1.25991 1.29686 1.32129 1.50121 1.66658 1.68889 1.78709 5.80507 5.82007 5.82337 5.82551 5.83217 5.84157 5.84465 5.84766 5.84968 5.85993 5.86237 5.86510 5.86921 5.87045 5.87422 5.87933 5.87985 5.88461 5.88685 5.88974 5.89185 5.90663 5.90765 5.91853 5.92768 5.93250 5.94042 8.55310 8.67664 8.71109 8.72115 8.74042 8.78449 8.90642 8.93289 8.94369 22.28551 22.39597 22.42208 22.46825 22.49426 22.55163 22.57617 22.59660 22.64337 22.67253 41.48432 41.49898 41.51789 217.42850 217.56321 217.59825 217.60802 217.63198 217.68808 217.83460 217.85983 217.87793 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C H H H 0.094868 0.108157 0.149375 0.106313 0.079606 0.093035 0.142111 0.159300 0.134795 -0.173774 -0.361476 -0.141086 -0.158507 -0.294960 -0.171366 -0.165448 -0.502065 0.266863 0.049241 -0.045231 0.190087 -0.703063 0.380813 0.375631 0.386781 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C 0.094868 0.108157 0.149375 0.106313 0.079606 0.093035 0.142111 0.159300 0.134795 -0.173774 0.025305 -0.141086 0.222305 0.080671 -0.171366 -0.165448 -0.502065 0.266863 0.049241 -0.045231 0.190087 -0.703063 0.00000 6.42808945e-01 -6.92984954e-01 4.38883259e-02 1.94212297e+02 -1.58236434e+01 1.98479875e+02 8.04587401e+00 -6.22840709e+00 1.87182172e+02 -7.7082 -4.8594 -0.0018 0.0010 0.0022 7.8510 35.7040 48.2450 51.8307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6283 48.2431 51.8286 80.3470 80.8681 98.3175 116.7167 118.0460 131.7011 140.3775 148.7256 156.5377 161.0435 171.5489 180.4556 186.3407 214.0014 238.1348 256.5551 267.8373 272.0326 296.5221 309.9530 320.8888 341.0994 350.3200 363.3161 371.3075 389.3508 416.2914 464.3153 495.0500 528.7551 558.2672 589.0622 606.1224 640.0904 651.9339 677.9414 709.9803 738.4083 754.8889 768.0471 786.5895 841.7728 844.8345 860.6431 883.6538 951.0084 976.2651 1002.1065 1005.5653 1027.6312 1038.1750 1070.8739 1082.8171 1097.8002 1118.0849 1152.3867 1221.0694 1237.8545 1261.2517 1325.0398 1349.2312 1594.2971 1733.2076 3080.0273 3089.6636 3515.5854 23.0645 21.8764 24.8314 25.1076 22.4101 27.7937 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