Gaussian 09 GINC-KIMIK2029 CBGUSER 000274452 EM64L-G09RevD.01 10-Mar-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 175.54809999999998 0 1 AuxInfo=1/0/N:10,9,11,12,8,6,5,7,4,1,2,3/E:(3,4)(11,12)/CRV:1.3,2.3/rA:23ClOOCCCCCC3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;;s1s4s6;s5s6;s5;s6s9;s2;s3s11;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1081.inp" -scrdir="/scratch/" chk=000274452.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 000274452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 8 8 9 9 10 11 11 11 12 12 7 4 11 4 12 5 7 8 9 13 7 8 10 14 15 16 17 10 18 19 12 20 21 22 23 1.7739 1.4237 1.451 1.4311 1.4523 1.5637 1.5736 1.5647 1.5301 1.0925 1.5576 1.5664 1.5336 1.0934 1.1076 1.0995 1.0955 1.3462 1.0716 1.0706 1.5348 1.101 1.1033 1.1013 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 3 3 5 4 4 4 8 8 9 7 7 7 8 8 10 1 1 1 4 4 6 5 5 5 6 6 16 5 5 10 6 6 9 2 2 2 12 12 20 3 3 3 11 11 22 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 3 5 7 5 7 7 8 9 13 9 13 13 8 10 14 10 14 14 4 6 15 6 15 15 6 16 17 16 17 17 10 18 18 9 19 19 12 20 21 20 21 21 11 22 23 22 23 23 108.8705 109.3402 106.4818 109.5268 113.8431 112.8086 110.3114 104.0203 99.017 105.831 114.2896 100.2568 117.6347 117.3076 101.1617 105.0963 114.9479 99.9923 116.7121 116.6718 110.8689 110.3684 108.3781 102.2827 111.5435 113.34 93.7213 113.8088 113.5112 113.9327 113.6304 107.9233 107.8811 121.915 130.1948 107.7946 122.2037 129.9968 104.5474 104.4531 107.2055 114.9018 113.8414 110.9193 105.1829 106.5105 105.0219 114.092 114.3796 110.7437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 12 12 12 4 4 4 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 4 4 4 9 9 9 13 13 13 4 4 8 8 13 13 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 8 8 14 14 5 5 18 18 2 2 2 20 20 20 21 21 21 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 11 11 11 4 4 4 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 5 7 12 20 21 2 5 7 11 22 23 8 9 13 8 9 13 8 9 13 1 6 15 1 6 15 1 6 15 6 16 17 6 16 17 6 16 17 10 18 10 18 10 18 1 4 15 1 4 15 1 4 15 5 16 17 5 16 17 5 16 17 9 19 9 19 9 19 6 19 6 19 3 22 23 3 22 23 3 22 23 24.7717 147.0385 -96.9998 -19.8766 -140.9485 101.2889 -19.5635 -139.7332 104.4244 7.1428 -114.2965 128.185 83.5212 -173.0407 -42.4136 -158.0738 -54.6358 75.9914 -38.5266 64.9114 -164.4614 0.9563 -116.7035 121.8385 -118.6693 123.6709 2.2128 120.1008 2.441 -119.0171 58.3049 -59.9264 176.1022 -49.719 -167.9504 68.0782 -178.1075 63.6612 -60.3103 -69.574 109.4339 32.9508 -148.0413 161.5531 -19.439 -83.3337 34.6827 154.8978 172.9917 -68.9919 51.2232 43.3298 161.3461 -78.4388 -57.866 60.263 -175.5643 49.851 167.98 -67.8474 176.6427 -65.2283 58.9444 70.9636 -108.3065 -33.5797 147.1502 -160.3985 20.3314 0.4271 179.6208 -178.4705 0.7233 7.5825 123.9363 -107.1157 121.4579 -122.1882 6.7597 -109.0833 7.2706 136.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4661 LenP2D= 16297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.71D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00461 0.00757 0.01024 0.01595 0.01624 0.02356 0.02828 0.03583 0.04212 0.04255 0.04435 0.04683 0.04861 0.04983 0.05352 0.05431 0.05511 0.05762 0.05873 0.06607 0.07045 0.07374 0.08068 0.08812 0.09518 0.09804 0.10621 0.10970 0.11310 0.11510 0.11851 0.13973 0.14086 0.14465 0.15788 0.18230 0.20713 0.22095 0.22870 0.23476 0.24371 0.26170 0.26432 0.27022 0.27470 0.29336 0.32863 0.33191 0.33452 0.33554 0.33566 0.33763 0.34057 0.34271 0.34438 0.34511 0.35001 0.37095 0.37368 0.39252 0.41632 0.49813 RFO step: Lambda=-7.23411293D-07. 1 2 0.00061142 0.00000037 0.00000178 0.00000177 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 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 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 3.58365 2.75710 2.79900 2.79290 2.80667 2.95508 3.00075 2.95281 2.90431 2.07442 2.95715 2.95500 2.90892 2.07502 2.07416 2.08532 2.08192 2.57718 2.06283 2.06495 2.91075 2.07921 2.09051 2.08284 2.09049 1.84864 1.88183 1.85961 1.89273 2.01749 1.99473 1.91427 1.78932 1.73673 1.85852 1.95492 1.76145 2.06567 2.04884 1.76064 1.81569 1.98732 1.75658 2.06098 2.04183 1.96830 1.93877 1.81760 1.79906 1.94785 1.99758 1.63827 1.97599 1.96419 1.97652 1.96427 1.92967 1.87607 2.17391 2.22908 1.87299 2.17453 2.22977 1.78131 1.86609 1.91875 1.99685 1.95855 1.93310 1.80361 1.87863 1.91040 1.98815 1.95146 1.92532 0.45311 2.60803 -1.67846 -0.65275 -2.75493 1.42876 -0.05672 -2.14675 2.13880 -0.34049 -2.44939 1.74095 1.44126 -3.01851 -0.75699 -2.77056 -0.94714 1.31437 -0.70061 1.12281 -2.89886 0.11226 -1.97991 2.15122 -1.98989 2.20112 0.04907 2.16751 0.07534 -2.07671 1.04185 -1.00630 3.07282 -0.86034 -2.90849 1.17063 -3.12117 1.11387 -1.09020 -1.24116 1.80938 0.56434 -2.66831 2.83584 -0.39681 -1.53547 0.57693 2.69560 2.93260 -1.23819 0.88048 0.69043 2.80283 -1.36169 -0.99542 1.05229 -3.02631 0.86682 2.91452 -1.16408 3.11106 -1.12443 1.08016 1.23219 -1.80053 -0.58601 2.66445 -2.84260 0.40785 0.01375 3.04197 -3.03303 -0.00482 0.60130 2.63412 -1.45159 2.60972 -1.64064 0.55683 -1.45190 0.58092 2.77840 -0.00010 -0.00022 0.00016 0.00046 0.00007 -0.00008 0.00012 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00002 0.00006 0.00000 -0.00004 -0.00001 -0.00001 0.00008 -0.00010 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-0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00060 -0.00049 0.00024 0.00056 0.00041 -0.00032 0.00042 -0.00009 0.00015 0.00003 0.00004 -0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00007 0.00001 0.00002 -0.00008 0.00000 0.00004 -0.00006 0.00001 0.00000 -0.00029 -0.00015 0.00048 0.00012 -0.00029 -0.00008 -0.00007 0.00010 -0.00016 -0.00010 0.00022 0.00016 -0.00019 -0.00009 0.00021 -0.00005 0.00003 0.00006 -0.00013 0.00017 -0.00003 0.00032 -0.00010 -0.00020 -0.00016 -0.00005 0.00011 0.00011 -0.00003 -0.00008 -0.00006 -0.00007 -0.00033 0.00043 0.00001 -0.00032 0.00028 -0.00034 -0.00016 0.00006 0.00018 0.00038 -0.00017 0.00002 -0.00048 -0.00005 0.00024 0.00013 0.00010 0.00122 0.00106 0.00137 -0.00112 -0.00110 -0.00083 -0.00086 -0.00118 -0.00086 0.00015 0.00008 0.00028 0.00039 0.00062 0.00018 0.00035 0.00058 0.00014 0.00006 0.00029 -0.00015 -0.00081 -0.00079 -0.00042 -0.00062 -0.00061 -0.00024 -0.00021 -0.00020 0.00017 0.00017 0.00020 0.00009 0.00026 0.00028 0.00018 0.00021 0.00023 0.00013 -0.00066 -0.00025 -0.00052 -0.00010 -0.00025 0.00017 0.00011 0.00023 -0.00018 0.00005 0.00017 -0.00023 0.00009 0.00021 -0.00020 -0.00018 -0.00009 -0.00026 0.00002 0.00012 -0.00006 -0.00008 0.00001 -0.00017 -0.00044 -0.00025 -0.00041 -0.00022 -0.00042 -0.00023 0.00058 0.00034 0.00020 -0.00005 0.00050 0.00005 0.00049 0.00018 -0.00027 0.00017 0.00044 -0.00001 0.00043 -0.00022 -0.00027 0.00027 0.00095 0.00010 -0.00011 0.00021 -0.00004 -0.00004 0.00001 0.00021 -0.00012 -0.00022 0.00001 -0.00002 -0.00008 -0.00001 0.00015 0.00000 0.00004 0.00000 -0.00001 -0.00013 0.00000 -0.00005 0.00007 -0.00036 0.00001 0.00000 0.00029 0.00010 -0.00039 0.00001 0.00029 0.00009 0.00017 -0.00041 -0.00010 -0.00001 0.00042 -0.00045 0.00002 -0.00014 -0.00005 0.00018 -0.00008 0.00026 0.00002 -0.00007 -0.00019 0.00006 0.00012 -0.00030 -0.00010 -0.00019 0.00009 0.00031 0.00006 0.00023 -0.00035 -0.00004 0.00032 -0.00030 -0.00020 -0.00010 -0.00003 -0.00016 0.00008 0.00035 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-0.00003 0.00163 0.00105 0.00138 0.00101 0.00042 0.00076 0.00169 0.00111 0.00144 3.58283 2.75634 2.79951 2.79441 2.80719 2.95465 3.00138 2.95267 2.90442 2.07447 2.95740 2.95486 2.90874 2.07506 2.07415 2.08528 2.08191 2.57725 2.06284 2.06500 2.91066 2.07920 2.09042 2.08278 2.09046 1.84872 1.88120 1.85947 1.89320 2.01790 1.99455 1.91379 1.78925 1.73712 1.85845 1.95499 1.76127 2.06574 2.04864 1.76097 1.81545 1.98729 1.75646 2.06099 2.04188 1.96840 1.93900 1.81795 1.79888 1.94746 1.99747 1.63835 1.97580 1.96420 1.97631 1.96429 1.92992 1.87606 2.17381 2.22917 1.87296 2.17453 2.22975 1.78078 1.86583 1.91878 1.99686 1.95902 1.93328 1.80357 1.87819 1.91054 1.98806 1.95168 1.92548 0.45383 2.60871 -1.67730 -0.65431 -2.75614 1.42747 -0.05634 -2.14676 2.13929 -0.34181 -2.45039 1.73993 1.44186 -3.01799 -0.75674 -2.76993 -0.94659 1.31466 -0.70068 1.12265 -2.89928 0.11204 -1.98035 2.15124 -1.98985 2.20095 0.04935 2.16804 0.07565 -2.07595 1.04167 -1.00621 3.07270 -0.86049 -2.90838 1.17054 -3.12094 1.11436 -1.08991 -1.24153 1.80876 0.56431 -2.66859 2.83560 -0.39730 -1.53606 0.57646 2.69447 2.93209 -1.23858 0.87943 0.69006 2.80258 -1.36260 -0.99491 1.05256 -3.02587 0.86713 2.91460 -1.16383 3.11134 -1.12438 1.08038 1.23221 -1.80007 -0.58624 2.66466 -2.84278 0.40812 0.01390 3.04166 -3.03261 -0.00485 0.60293 2.63517 -1.45020 2.61072 -1.64022 0.55759 -1.45021 0.58203 2.77984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000050 0.002477 0.000611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.827831e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 8 8 9 9 10 11 11 11 12 12 7 4 11 4 12 5 7 8 9 13 7 8 10 14 15 16 17 10 18 19 12 20 21 22 23 1.8964 1.459 1.4812 1.4779 1.4852 1.5638 1.5879 1.5626 1.5369 1.0977 1.5649 1.5637 1.5393 1.0981 1.0976 1.1035 1.1017 1.3638 1.0916 1.0927 1.5403 1.1003 1.1063 1.1022 1.1062 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-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 = 0.0|-DE/DX = 0.0001|-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 4 4 2 2 2 3 3 5 4 4 4 8 8 9 7 7 7 8 8 10 1 1 1 4 4 6 5 5 5 6 6 16 5 5 10 6 6 9 2 2 2 12 12 20 3 3 3 11 11 22 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 3 5 7 5 7 7 8 9 13 9 13 13 8 10 14 10 14 14 4 6 15 6 15 15 6 16 17 16 17 17 10 18 18 9 19 19 12 20 21 20 21 21 11 22 23 22 23 23 105.9194 107.8211 106.548 108.4452 115.5935 114.2895 109.6795 102.5202 99.5075 106.4855 112.0089 100.9239 118.3544 117.3897 100.8773 104.0316 113.865 100.6446 118.0857 116.9882 112.7755 111.0834 104.141 103.0784 111.6037 114.4528 93.8662 113.2157 112.5396 113.2465 112.5445 110.5619 107.491 124.5561 127.7168 107.3141 124.5914 127.7565 102.0617 106.9191 109.9365 114.4109 112.2166 110.7583 103.3392 107.6373 109.4578 113.9125 111.8104 110.3127 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 11 11 11 4 4 4 12 12 12 4 4 4 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 4 4 4 9 9 9 13 13 13 4 4 8 8 13 13 8 8 8 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 8 8 14 14 5 5 18 18 2 2 2 20 20 20 21 21 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 4 4 4 11 11 11 4 4 4 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 5 7 12 20 21 2 5 7 11 22 23 8 9 13 8 9 13 8 9 13 1 6 15 1 6 15 1 6 15 6 16 17 6 16 17 6 16 17 10 18 10 18 10 18 1 4 15 1 4 15 1 4 15 5 16 17 5 16 17 5 16 17 9 19 9 19 9 19 6 19 6 19 3 22 23 3 22 23 3 22 25.9615 149.4289 -96.1688 -37.4 -157.846 81.8617 -3.2498 -122.9998 122.544 -19.5084 -140.3399 99.7491 82.5779 -172.9478 -43.3724 -158.7416 -54.2673 75.3081 -40.1422 64.332 -166.0926 6.4319 -113.4407 123.2561 -114.0125 126.1149 2.8117 124.1894 4.3168 -118.9865 59.6936 -57.6567 176.0596 -49.2937 -166.644 67.0723 -178.8297 63.8201 -62.4637 -71.1131 103.6697 32.3343 -152.8828 162.4818 -22.7354 -87.9757 33.0557 154.4464 168.0254 -70.9432 50.4475 39.5587 160.5901 -78.0192 -57.0332 60.2915 -173.395 49.6651 166.9898 -66.6968 178.2504 -64.4249 61.8885 70.5994 -103.163 -33.5757 152.6618 -162.8692 23.3684 0.7876 174.2918 -173.78 -0.2759 34.4519 150.9242 -83.1698 149.5257 -94.002 31.904 -83.1879 33.2844 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.54809999999998 AuxInfo=1/0/N:10,9,11,12,8,6,5,7,4,1,2,3/E:(3,4)(11,12)/CRV:1.3,2.3/rA:23ClOOCCCCCC3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;;s1s4s6;s5s6;s5;s6s9;s2;s3s11;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803694 0.000000 3.739656 2.287171 0.000000 2.758867 1.423727 1.431096 0.000000 3.774880 2.441391 2.495627 1.563694 0.000000 2.737883 3.456289 3.485777 2.438250 2.284675 0.000000 1.773852 2.512837 2.467293 1.573568 2.472545 1.557603 0.000000 3.267282 2.990130 3.673894 2.379113 1.564650 1.566358 2.413332 0.000000 4.518788 3.731738 2.844307 2.468164 1.530121 2.329340 2.858765 2.375288 0.000000 4.058689 4.181247 3.407639 2.859415 2.327728 1.533576 2.454020 2.374647 1.346165 0.000000 3.397112 1.451018 2.373260 2.338540 3.645317 4.570990 3.291627 4.376340 4.710841 5.169367 0.000000 4.035858 2.362169 1.452305 2.352414 3.648488 4.627680 3.332608 4.719763 4.265620 4.797953 1.534803 0.000000 4.583451 2.648409 2.947839 2.245904 1.092485 3.335563 3.461852 2.286343 2.251349 3.304456 3.790942 3.882929 0.000000 2.880860 4.301259 4.480114 3.431443 3.331642 1.093449 2.249115 2.277911 3.300060 2.247870 5.387118 5.539076 4.341352 0.000000 2.368986 3.271775 2.497013 2.232210 3.231796 2.240485 1.107561 3.393260 3.201097 2.660894 3.675788 3.327294 4.224360 2.766370 0.000000 2.905280 2.704391 4.050270 2.630330 2.246339 2.249380 2.678777 1.099517 3.382937 3.384033 4.120238 4.813616 2.722345 2.722310 3.774795 0.000000 4.249253 3.990595 4.599370 3.396746 2.239626 2.242613 3.423903 1.095526 2.705278 2.702833 5.402772 5.716559 2.697206 2.680473 4.326552 1.774965 0.000000 5.512418 4.424846 3.210741 3.219927 2.285478 3.387378 3.815997 3.349076 1.071639 2.196053 5.257178 4.599437 2.617868 4.321748 4.008001 4.337165 3.525948 0.000000 4.736579 5.178639 4.181978 3.823314 3.384107 2.290835 3.199528 3.345603 2.193377 1.070575 6.072674 5.567572 4.323551 2.617078 3.113792 4.337441 3.516487 2.725915 0.000000 4.304397 2.028593 3.175111 3.156340 4.194942 5.434230 4.284241 4.981998 5.386890 6.008407 1.101022 2.234042 4.060091 6.274211 4.748155 4.627328 5.925928 5.836855 6.962548 0.000000 2.968287 2.066383 3.079426 2.913715 4.345106 4.777999 3.371995 4.783187 5.367772 5.585486 1.103337 2.223048 4.652843 5.421157 3.674274 4.397278 5.851990 6.028782 6.422802 1.815791 0.000000 4.135552 3.174386 2.056940 3.020860 4.433065 4.980624 3.552416 5.371307 4.839669 5.149740 2.224473 1.101256 4.831885 5.778796 3.232200 5.484216 6.402278 5.191768 5.772097 3.011655 2.433671 0.000000 5.094435 3.058067 2.037923 3.102492 4.101844 5.444510 4.290527 5.377949 4.659683 5.414412 2.228502 1.101967 4.088417 6.425079 4.289212 5.524920 6.288739 4.763953 6.177966 2.456118 3.069348 1.812938 0.000000 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1.09802 1.13865 1.16985 1.17903 1.19384 1.20297 1.22328 1.26291 1.30351 1.35602 1.42530 1.46943 1.78978 1.83402 5.92522 5.94119 5.95278 8.76520 22.39407 22.49440 22.52755 22.57776 22.58376 22.60893 22.64310 22.66424 22.71148 41.57561 41.60569 217.65866 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 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3.429206 2.992285 3.736731 2.386241 1.562557 1.563717 2.411952 0.000000 4.657344 3.767620 2.910082 2.484232 1.536897 2.340732 2.844417 2.390362 0.000000 4.170957 4.239897 3.496450 2.896950 2.341342 1.539337 2.446714 2.388309 1.363783 0.000000 3.488490 1.481167 2.373612 2.346909 3.665727 4.603182 3.320673 4.388127 4.740443 5.214013 0.000000 4.353036 2.349439 1.485226 2.394533 3.586164 4.783596 3.549178 4.728311 4.271162 4.931152 1.540300 0.000000 4.744913 2.615595 2.971096 2.221931 1.097738 3.342789 3.446907 2.296926 2.262600 3.327337 3.783558 3.674656 0.000000 2.939821 4.338770 4.548076 3.455441 3.341685 1.098055 2.246082 2.295142 3.325395 2.260398 5.403738 5.720339 4.363200 0.000000 2.412059 3.334976 2.517941 2.238225 3.211774 2.252877 1.097596 3.388330 3.181512 2.655542 3.697258 3.622406 4.198432 2.767437 0.000000 3.051420 2.667778 4.082573 2.611978 2.240251 2.241664 2.666498 1.103506 3.394462 3.394203 4.100190 4.790054 2.728020 2.729429 3.755117 0.000000 4.415786 3.991044 4.658836 3.402513 2.230492 2.231586 3.421738 1.101704 2.701285 2.694638 5.419213 5.693091 2.709394 2.703745 4.318452 1.812583 0.000000 5.643810 4.471608 3.234441 3.233093 2.335992 3.409841 3.789208 3.410381 1.091604 2.207481 5.281978 4.530823 2.687602 4.357694 3.950695 4.395154 3.584228 0.000000 4.830978 5.241735 4.228914 3.852701 3.411630 2.339549 3.191092 3.409165 2.208827 1.092723 6.100342 5.703656 4.360749 2.686187 3.084412 4.395960 3.577092 2.700669 0.000000 4.293637 2.086382 3.324583 3.264832 4.371252 5.510384 4.327538 5.070589 5.581718 6.161742 1.100269 2.232468 4.254203 6.299721 4.781784 4.639550 6.036580 6.074463 7.096969 0.000000 2.943679 2.129570 2.842877 2.781723 4.267675 4.671611 3.224445 4.742669 5.224195 5.435865 1.106252 2.210177 4.601519 5.306849 3.445968 4.395000 5.828954 5.860448 6.228007 1.815816 0.000000 4.782379 3.307358 2.100648 3.243184 4.525376 5.450549 4.091109 5.628021 4.997657 5.531829 2.227926 1.102192 4.710293 6.317568 3.886480 5.715442 6.618236 5.184476 6.163145 2.849958 2.474777 0.000000 5.279832 2.812537 2.127037 2.980364 3.791281 5.409311 4.372034 5.105613 4.505352 5.410119 2.205096 1.106241 3.565487 6.420166 4.542271 5.197719 5.956314 4.577248 6.220541 2.469916 3.112086 1.812494 0.000000 1.1217580 0.8956800 0.6221483 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= 150 150 150 150 150 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4645 LenP2D= 16191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.81D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 150 150 150 150 150 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -959.091669649516 -959.136410807687 -0.044741158172 -959.256050626182 -0.119639818495 -959.257050171846 -0.000999545664 -959.262308061095 -0.005257889249 -959.262401732612 -0.000093671516 -959.262435986645 -0.000034254034 -959.262439703196 -0.000003716551 -959.262450637786 -0.000010934590 -959.262450956799 -0.000000319013 -959.262450897497 0.000000059302 -959.262451021683 -0.000000124186 -959.262451026115 -0.000000004432 -959.262451026361 -0.000000000246 -959.262451026389 -0.000000000028 -959.262451026403 -0.000000000014 -959.262451026 16 9.562215444972e+02 -4.002989125177e+03 1.215647037020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42388494e-01 4.38966518e-01 -2.73532334e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015292817 -0.043613993 0.009237065 0.005396817 0.002883959 0.022685322 0.010415205 0.018041565 -0.011018965 0.011960611 0.004192061 0.001622359 0.005405877 -0.010215975 -0.001826397 0.004664596 0.006392030 0.004644160 0.017818310 0.022764228 -0.013561176 -0.003959449 -0.001467240 0.000630661 -0.005990427 0.004581053 0.011475685 0.004287646 -0.012952761 0.004311916 -0.009797567 -0.008893676 0.007875183 -0.006977114 0.007711202 -0.010465692 -0.004274682 0.001732794 0.000605550 0.000820367 -0.003578308 -0.002172232 0.000403378 0.000200253 0.005856608 -0.003982698 -0.002399896 0.000048650 0.004817203 0.003252653 -0.001633774 0.001649725 0.012778757 -0.007744460 0.008161117 0.002781427 -0.013960686 -0.005389182 -0.000533705 -0.003731665 -0.005583891 0.000345074 -0.003507332 -0.007918147 -0.001977377 0.000454417 -0.006634878 -0.002024126 0.000174804 0.043613993 0.009652368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.276238498743 -959.276369651786 -0.000131153043 -959.276365530245 0.000004121541 -959.276372401583 -0.000006871338 -959.276428543153 -0.000056141570 -959.276428436238 0.000000106916 -959.276428676909 -0.000000240672 -959.276428874590 -0.000000197680 -959.276428893478 -0.000000018888 -959.276428893652 -0.000000000174 -959.276428893693 -0.000000000041 -959.276428893692 0.000000000001 -959.276428894 12 9.555842244674e+02 -3.969723596021e+03 1.199420976796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.679992 -18.780225 -18.774735 -10.012419 -9.958481 -9.956691 -9.955620 -9.920792 -9.915221 -9.908284 -9.907363 -9.900210 -9.158725 -6.984270 -6.971146 -6.970655 -0.994208 -0.903736 -0.821069 -0.749270 -0.706930 -0.655048 -0.648104 -0.614451 -0.575553 -0.518459 -0.515353 -0.474201 -0.472357 -0.457165 -0.451156 -0.423186 -0.402675 -0.386917 -0.366292 -0.363834 -0.347019 -0.337747 -0.327666 -0.320050 -0.315241 -0.305422 -0.295028 -0.284189 -0.250603 -0.245522 -0.231266 -0.224310 -0.202740 -0.045064 -0.016969 0.033311 0.068122 0.087052 0.105554 0.106383 0.114439 0.118127 0.123925 0.129575 0.132386 0.142328 0.147157 0.153513 0.158780 0.171881 0.176750 0.191681 0.206871 0.208168 0.215479 0.222450 0.230936 0.252896 0.271820 0.276944 0.281369 0.300718 0.310745 0.313053 0.323702 0.329750 0.337819 0.350646 0.366450 0.371511 0.391568 0.401090 0.413992 0.417083 0.422562 0.442323 0.446091 0.485258 0.508266 0.535413 0.544872 0.547850 0.577003 0.594879 0.622937 0.646864 0.656314 0.685889 0.730447 0.750283 0.807833 0.824798 0.870340 0.876811 0.898877 0.921587 0.939214 0.954176 0.960202 1.006752 1.025027 1.025758 1.063525 1.084874 1.108598 1.125192 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0.10552 -0.01405 -0.13780 0.07488 -0.08884 0.07898 -0.03053 -0.03974 -0.05067 -0.00990 0.02508 0.01846 0.02144 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 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 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0.93973 0.66272 0.93188 1.13244 0.85924 0.95028 0.92582 0.94268 1.34427 1.11218 0.16694 0.46718 0.35339 1.13243 0.85925 0.94714 0.93265 0.95966 1.28259 1.15538 0.19971 0.44294 0.37825 1.17470 0.81377 0.76418 0.44280 0.82633 0.84965 0.73444 -0.04936 0.03585 0.03895 1.17435 0.81402 0.72789 0.62669 0.85940 0.88578 0.87423 0.03266 0.15095 0.13363 1.17437 0.81409 0.72870 0.59548 0.85035 0.90898 0.84822 0.07365 0.17594 0.01810 1.17460 0.81382 0.72641 0.80915 0.86191 0.71635 0.93220 0.10339 0.08326 0.28501 1.17436 0.81413 0.72839 0.64810 0.90620 0.85450 0.88044 0.25181 0.14705 0.10096 1.17448 0.81409 0.75674 0.51820 0.79517 0.93723 0.83491 0.12054 0.12068 0.11459 1.17447 0.81409 0.75487 0.52132 0.83244 0.87343 0.86814 0.19431 0.00489 0.18499 1.17442 0.81414 0.75067 0.61405 0.76917 0.94267 0.87764 0.10484 0.13847 0.14997 1.17443 0.81416 0.74991 0.60267 0.71557 0.93746 0.93082 0.07834 0.14272 0.15773 0.51585 0.21361 0.51592 0.21245 0.51109 0.17255 0.51144 0.23190 0.51378 0.23381 0.51288 0.24380 0.51273 0.24160 0.51396 0.24953 0.51202 0.25940 0.51368 0.26014 0.51504 0.26990 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 Cl O O C C C C C C C C C H H H H H H H H H H H -0.058212 -0.254409 -0.290012 0.368696 -0.279613 -0.187901 -0.506091 -0.505951 -0.186632 -0.222960 -0.336027 -0.303815 0.270538 0.271624 0.316359 0.256661 0.252414 0.243323 0.245669 0.236510 0.228585 0.226184 0.215060 0.00000 -3.16036625e-01 6.39136941e-01 -2.38391272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8033 1.6245 -0.6059 1.9109 -65.2775 -81.2979 -78.8922 -2.2780 -0.0480 2.2633 9.8784 -6.1420 -3.7364 -2.2780 -0.0480 2.2633 -30.0765 66.1845 -16.2623 2.6675 14.3820 -11.3627 8.2533 13.6619 -3.2293 -1.7617 -1218.0057 -928.1183 -359.6576 -44.4478 -20.2197 -9.8547 28.6737 -1.3979 40.3570 -363.6318 -255.5100 -214.2589 5.9981 -7.9001 -2.5405 0 -959.2764289 6.721E-9 1.296E-4 7.3443209,-4.5664293,-2.7778916,-1.6936408,-0.0356654,1.6827289 C01 [X(C9H11Cl1O2)] -0.3160366 0.6391369 -0.2383913 @ 0.000043151 0.000089390 -0.000044963 0.000242121 0.000145224 -0.000122158 -0.000131185 0.000217270 -0.000448776 0.000047036 -0.000176551 0.000687900 -0.000090321 -0.000104887 -0.000038568 0.000047436 0.000081151 0.000068382 0.000025298 -0.000194161 -0.000084496 0.000080858 0.000009827 -0.000000891 -0.000042640 0.000070907 0.000036666 0.000004663 -0.000097515 0.000028730 -0.000206688 -0.000245283 -0.000143458 -0.000037308 0.000119235 0.000140334 -0.000004938 0.000010462 0.000006069 0.000008897 0.000003020 0.000008174 0.000007482 0.000033042 0.000005812 -0.000017601 0.000005315 -0.000044755 -0.000001435 0.000027947 -0.000027986 -0.000008776 0.000006669 -0.000023811 -0.000005339 0.000052010 -0.000027746 0.000019899 0.000005239 0.000008754 0.000026305 0.000007852 0.000033352 0.000000775 -0.000050614 0.000020497 -0.000007690 -0.000015549 -0.000037061 175.54809999999998 AuxInfo=1/0/N:10,9,11,12,8,6,5,7,4,1,2,3/E:(3,4)(11,12)/CRV:1.3,2.3/rA:23ClOOCCCCCC3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;;s1s4s6;s5s6;s5;s6s9;s2;s3s11;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000274452 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:10,9,11,12,8,6,5,7,4,1,2,3/E:(3,4)(11,12)/CRV:1.3,2.3/rA:23ClOOCCCCCC3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;;s1s4s6;s5s6;s5;s6s9;s2;s3s11;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1987.inp" -scrdir="/scratch/" chk=000274452-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 000274452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000879 0.000168 0.008668 0.002692 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.320396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.4419563678 150 344 150 49 49 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 23 23 23 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 0 175.54809999999998 AuxInfo=1/0/N:10,9,11,12,8,6,5,7,4,1,2,3/E:(3,4)(11,12)/CRV:1.3,2.3/rA:23ClOOCCCCCC3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;;s1s4s6;s5s6;s5;s6s9;s2;s3s11;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988708 0.000000 3.863338 2.353991 0.000000 2.906765 1.458992 1.477940 0.000000 3.933046 2.453108 2.555588 1.563762 0.000000 2.860082 3.502458 3.565500 2.468778 2.283922 0.000000 1.896384 2.579106 2.507284 1.587928 2.458349 1.564856 0.000000 3.429206 2.992285 3.736732 2.386241 1.562558 1.563717 2.411952 0.000000 4.657344 3.767619 2.910082 2.484232 1.536897 2.340732 2.844417 2.390362 0.000000 4.170958 4.239897 3.496450 2.896951 2.341342 1.539338 2.446714 2.388310 1.363783 0.000000 3.488491 1.481168 2.373612 2.346909 3.665726 4.603182 3.320673 4.388127 4.740443 5.214013 0.000000 4.353037 2.349439 1.485226 2.394533 3.586163 4.783596 3.549178 4.728311 4.271162 4.931152 1.540300 0.000000 4.744913 2.615595 2.971095 2.221930 1.097738 3.342789 3.446906 2.296926 2.262600 3.327337 3.783558 3.674655 0.000000 2.939821 4.338770 4.548076 3.455441 3.341685 1.098055 2.246083 2.295142 3.325395 2.260398 5.403738 5.720339 4.363199 0.000000 2.412059 3.334975 2.517941 2.238225 3.211774 2.252877 1.097596 3.388331 3.181512 2.655542 3.697258 3.622405 4.198432 2.767437 0.000000 3.051420 2.667779 4.082573 2.611978 2.240251 2.241665 2.666498 1.103507 3.394463 3.394204 4.100191 4.790054 2.728020 2.729429 3.755117 0.000000 4.415786 3.991044 4.658836 3.402513 2.230492 2.231586 3.421738 1.101704 2.701285 2.694638 5.419214 5.693090 2.709394 2.703745 4.318452 1.812584 0.000000 5.643810 4.471607 3.234441 3.233093 2.335992 3.409841 3.789208 3.410381 1.091604 2.207481 5.281978 4.530822 2.687601 4.357694 3.950696 4.395154 3.584227 0.000000 4.830978 5.241734 4.228915 3.852701 3.411630 2.339549 3.191092 3.409164 2.208827 1.092723 6.100343 5.703656 4.360748 2.686186 3.084412 4.395960 3.577091 2.700669 0.000000 4.293638 2.086383 3.324583 3.264832 4.371252 5.510384 4.327538 5.070589 5.581718 6.161742 1.100269 2.232469 4.254203 6.299721 4.781783 4.639550 6.036580 6.074463 7.096969 0.000000 2.943679 2.129570 2.842877 2.781723 4.267675 4.671610 3.224445 4.742669 5.224194 5.435865 1.106252 2.210177 4.601518 5.306849 3.445967 4.395000 5.828953 5.860448 6.228006 1.815816 0.000000 4.782379 3.307358 2.100648 3.243184 4.525376 5.450549 4.091109 5.628021 4.997657 5.531829 2.227926 1.102193 4.710293 6.317568 3.886480 5.715443 6.618236 5.184476 6.163145 2.849958 2.474777 0.000000 5.279832 2.812537 2.127037 2.980364 3.791280 5.409311 4.372033 5.105614 4.505352 5.410119 2.205095 1.106241 3.565487 6.420166 4.542271 5.197719 5.956315 4.577248 6.220541 2.469916 3.112086 1.812495 0.000000 C9H11ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:10,9,11,12,8,6,5,7,4,1,2,3/E:(3,4)(11,12)/CRV:1.3,2.3/rA:23ClOOCCCCCC3C3CCHHHHHHHHHHH/rB:;;s2s3;s4;;s1s4s6;s5s6;s5;s6s9;s2;s3s11;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1217578 0.8956800 0.6221483 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= 4851 NPrTT= 24155 LenC2= 4645 LenP2D= 16191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.81D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 150 150 150 150 150 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -959.114345393633 -959.150499216127 -0.036153822494 -959.268813996307 -0.118314780180 -959.270093109240 -0.001279112933 -959.276258324285 -0.006165215045 -959.276390653667 -0.000132329382 -959.276420187484 -0.000029533817 -959.276426400250 -0.000006212767 -959.276347246034 0.000079154216 -959.276347531997 -0.000000285963 -959.276347455104 0.000000076893 -959.276347667514 -0.000000212410 -959.276347676960 -0.000000009446 -959.276347677468 -0.000000000509 -959.276347677549 -0.000000000081 -959.276347677521 0.000000000028 -959.276347678 16 9.555843780630e+02 -3.969723753328e+03 1.199421071220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 1.45D+02 5.23D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 3.07D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 2.23D-01 5.05D-02. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 9.83D-05 9.84D-04. 46 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 1.31D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 1.17D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 5.25D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.414 2.803 108.370 4.161 1.036 82.409 171.979 3.825 197.883 15.289 0.037 146.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969.700S 2018-03-10T01:40:26.000+01:00 -100.67999 -18.78022 -18.77474 -10.01242 -9.95849 -9.95669 -9.95562 -9.92079 -9.91521 -9.90827 -9.90735 -9.90021 -9.15873 -6.98427 -6.97115 -6.97066 -0.99421 -0.90374 -0.82106 -0.74927 -0.70693 -0.65504 -0.64810 -0.61445 -0.57555 -0.51846 -0.51535 -0.47420 -0.47236 -0.45716 -0.45115 -0.42318 -0.40267 -0.38692 -0.36629 -0.36383 -0.34702 -0.33775 -0.32766 -0.32005 -0.31524 -0.30542 -0.29503 -0.28419 -0.25060 -0.24553 -0.23126 -0.22431 -0.20274 -0.04506 -0.01697 0.03331 0.06811 0.08705 0.10555 0.10639 0.11444 0.11813 0.12394 0.12958 0.13239 0.14233 0.14716 0.15352 0.15877 0.17189 0.17675 0.19168 0.20687 0.20817 0.21548 0.22246 0.23093 0.25290 0.27182 0.27696 0.28136 0.30072 0.31076 0.31306 0.32371 0.32977 0.33783 0.35064 0.36646 0.37151 0.39158 0.40109 0.41400 0.41709 0.42256 0.44232 0.44610 0.48525 0.50831 0.53541 0.54489 0.54785 0.57707 0.59489 0.62296 0.64689 0.65633 0.68589 0.73048 0.75031 0.80783 0.82481 0.87035 0.87681 0.89889 0.92160 0.93920 0.95417 0.96022 1.00678 1.02502 1.02577 1.06353 1.08488 1.10861 1.12520 1.15314 1.16103 1.18579 1.20512 1.20999 1.25437 1.26808 1.32628 1.42507 1.45767 1.76509 1.80219 5.92536 5.94275 5.94650 8.72325 22.38482 22.48457 22.52412 22.57234 22.57993 22.59798 22.63593 22.66219 22.69457 41.56485 41.58534 217.60404 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 Cl O O C C C C C C C C C H H H H H H H H H H H -0.058177 -0.254389 -0.290020 0.368541 -0.279411 -0.187853 -0.506103 -0.505958 -0.186711 -0.222940 -0.336088 -0.303685 0.270479 0.271617 0.316387 0.256622 0.252412 0.243332 0.245649 0.236520 0.228588 0.226161 0.215024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.058177 -0.254389 -0.290020 0.368541 -0.008932 0.083765 -0.189716 0.003076 0.056621 0.022709 0.129020 0.137500 0.00000 2.97861469e-01 -6.72670621e-01 -1.54590265e-01 1.13413618e+02 2.80345491e+00 1.08369592e+02 4.16068619e+00 1.03565298e+00 8.24091387e+01 -21.7887 -10.6435 -0.0022 -0.0011 -0.0011 8.9793 60.0140 80.4857 172.0881 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 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