Gaussian 09 GINC-KIMIK2065 CBGUSER 000116824 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.63269999999983 0 1 AuxInfo=1/0/N:14,15,13,17,12,9,11,8,16,10,18,1,3,6,7,4,5,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25ClSOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s2;s2;;;;s8;s8;s2;s9s11;s8;s9;s11s13;s3s10;s14s16;s6s7s10;s12;s13;s14;s15;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2700.inp" -scrdir="/scratch/" chk=000116824.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116824 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 2 4 5 11 16 24 18 25 18 9 10 13 12 14 16 18 12 15 19 15 20 17 21 22 17 23 2.0469 1.4509 1.4511 1.7462 1.3634 0.9726 1.3579 0.981 1.2304 1.4152 1.4044 1.4044 1.4044 1.4044 1.3951 1.4631 1.3952 1.3918 1.0882 1.3951 1.0874 1.3951 1.0881 1.0865 1.3917 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 16 18 9 9 10 8 8 12 8 8 16 2 2 12 9 9 11 8 8 15 9 9 17 11 11 13 3 3 10 14 14 16 6 6 7 2 2 2 2 2 2 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 11 5 11 11 24 25 10 13 13 12 14 14 16 18 18 12 15 15 11 19 19 15 20 20 17 21 21 13 22 22 10 17 17 16 23 23 7 10 10 106.135 105.0398 102.3986 122.0785 109.1147 110.1209 109.1605 111.8846 119.2729 119.2772 121.4499 119.281 119.2738 121.4451 120.6849 121.5357 117.7794 119.9972 119.9607 120.0421 120.6747 119.3134 120.0111 120.6752 121.7127 117.6121 120.6827 120.5357 118.7816 120.0497 121.2545 118.6947 121.1539 118.8024 120.0437 120.0421 119.1025 120.8555 122.7703 112.1426 125.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 24 24 25 25 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 12 12 8 8 18 18 8 8 16 16 2 2 15 15 2 2 12 12 8 8 20 20 9 9 21 21 3 3 10 10 2 2 2 2 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 11 11 16 16 18 18 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 12 15 12 15 12 15 10 17 7 10 12 14 12 14 16 18 16 18 15 20 15 20 11 19 11 19 17 21 17 21 3 17 3 17 6 7 6 7 9 19 9 19 13 22 13 22 11 22 11 22 16 23 16 23 14 23 14 23 -89.9738 89.9952 157.8577 -22.1732 21.3413 -158.6897 179.9867 0.0467 -0.1018 179.9633 179.9999 -0.0015 0.0061 -179.9952 0.0023 -179.9676 179.9958 0.026 -0.0094 -179.923 179.997 0.0834 -0.0068 179.6573 179.9946 -0.3413 0.0047 179.9958 -179.9967 -0.0056 -179.9455 -0.0062 0.0255 179.9647 -90.0659 90.001 89.9635 -89.9696 179.9797 0.3179 0.0107 -179.6511 -179.9829 -0.3609 -0.0138 179.6081 0.0133 -179.6182 179.9303 0.2988 -0.0087 179.9885 -179.9999 -0.0028 179.95 -0.0471 0.0094 -179.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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= 8515 NPrTT= 43175 LenC2= 7304 LenP2D= 23684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.06D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00986 0.01745 0.01867 0.01985 0.01997 0.02021 0.02078 0.02092 0.02098 0.02100 0.02138 0.02151 0.02173 0.02180 0.02185 0.02301 0.02362 0.02519 0.06556 0.07492 0.11155 0.13624 0.14566 0.15989 0.16001 0.16008 0.16021 0.16073 0.16745 0.19557 0.22362 0.22733 0.24070 0.24354 0.24864 0.24970 0.25004 0.25018 0.25058 0.25162 0.25306 0.26486 0.27753 0.33544 0.35029 0.35055 0.35178 0.35221 0.35350 0.37849 0.39994 0.41875 0.42207 0.43725 0.44219 0.45371 0.45746 0.46258 0.46990 0.49808 0.51072 0.51175 0.52598 0.53066 0.53644 0.60112 0.92075 0.95486 RFO step: Lambda=-1.55251075D-06. 1 2 3 0.00165420 0.00000222 0.00000000 0.00000170 0.00000096 0.00000096 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 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 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 4.59285 3.05567 3.05803 3.53608 2.62811 1.87077 2.63434 1.88321 2.37301 2.74383 2.73081 2.72006 2.69993 2.70754 2.66760 2.82604 2.62049 2.67968 2.06929 2.63617 2.06336 2.62202 2.06928 2.06675 2.70865 2.07300 1.86770 1.86712 1.74006 2.12593 1.91267 1.90969 1.94325 1.89801 2.07735 2.06533 2.14041 2.09632 2.08982 2.09702 2.07989 2.09313 2.11001 2.05470 2.06141 2.16707 2.06026 2.10549 2.11735 2.11837 2.08333 2.08117 2.10410 2.07965 2.09940 2.05877 2.10444 2.11959 2.07288 2.09405 2.11538 2.09899 2.10065 2.08353 2.12101 1.96443 2.19652 -1.59446 1.54373 2.73261 -0.41238 0.36002 -2.78497 -3.13668 0.04949 0.07702 -3.11469 -3.11165 0.02158 0.01593 -3.13402 -0.04443 3.11605 3.11181 -0.01090 -0.01525 3.09909 3.11179 -0.05705 -0.01770 3.13861 3.13230 0.00542 0.00767 3.14028 3.14090 -0.00968 -3.05723 0.03923 0.06530 -3.12143 -2.36214 0.72675 0.79867 -2.39563 -3.12591 0.00086 0.01930 -3.13711 3.12681 0.01431 -0.01842 -3.13092 0.01594 3.12817 -3.09844 0.01380 -0.01388 3.12328 3.13679 -0.00923 3.08596 -0.05125 -0.00995 3.13603 -0.00024 0.00042 0.00044 -0.00006 0.00000 0.00011 -0.00005 0.00002 0.00026 0.00025 0.00031 0.00017 0.00004 0.00010 0.00017 0.00025 0.00006 0.00013 0.00007 0.00006 -0.00004 0.00000 0.00004 0.00006 0.00015 0.00008 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00011 0.00004 -0.00001 -0.00009 0.00010 0.00002 -0.00003 0.00001 -0.00006 -0.00012 0.00018 -0.00001 0.00007 -0.00006 0.00006 0.00000 -0.00005 0.00002 0.00004 -0.00006 0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00004 -0.00005 0.00006 -0.00001 0.00007 -0.00008 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00004 -0.00003 -0.00003 0.00003 0.00004 -0.00002 0.00000 -0.00004 0.00011 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00009 0.00007 -0.00008 0.00008 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00028 0.00032 0.00033 0.00014 0.00004 0.00005 0.00001 -0.00004 -0.00002 0.00008 -0.00008 -0.00001 0.00013 -0.00001 0.00013 0.00018 0.00006 0.00000 0.00005 0.00013 0.00004 0.00010 0.00004 0.00005 0.00009 0.00009 0.00009 -0.00004 -0.00001 0.00001 -0.00008 0.00004 0.00034 0.00005 0.00015 0.00014 -0.00028 -0.00010 -0.00007 0.00017 -0.00003 -0.00034 0.00036 -0.00011 -0.00002 0.00013 -0.00006 0.00006 -0.00001 -0.00005 0.00012 -0.00007 -0.00005 0.00015 -0.00010 -0.00006 0.00014 -0.00009 0.00003 0.00007 -0.00012 0.00012 -0.00029 0.00017 0.00013 -0.00003 -0.00009 0.00043 0.00050 0.00036 0.00044 0.00039 0.00047 -0.00081 -0.00025 0.00016 0.00082 0.00006 0.00009 0.00028 0.00031 -0.00027 0.00029 -0.00051 0.00005 -0.00003 -0.00027 0.00021 -0.00003 -0.00044 0.00013 -0.00047 0.00010 0.00018 0.00006 0.00021 0.00009 0.00075 0.00020 0.00018 -0.00038 0.00142 0.00211 0.00200 0.00269 0.00044 -0.00013 0.00036 -0.00021 -0.00018 0.00017 -0.00010 0.00025 -0.00007 -0.00042 0.00017 -0.00018 -0.00025 -0.00029 -0.00013 -0.00017 -0.00050 -0.00046 0.00007 0.00010 -0.00167 0.00046 0.00049 0.00030 -0.00015 0.00009 -0.00010 0.00002 0.00025 0.00035 0.00081 0.00029 0.00001 0.00005 0.00015 0.00014 -0.00006 -0.00001 0.00006 0.00008 -0.00018 -0.00010 0.00003 0.00005 0.00006 0.00009 0.00042 -0.00008 0.00028 -0.00024 -0.00020 -0.00005 0.00003 0.00012 -0.00007 -0.00041 0.00048 0.00020 -0.00005 -0.00014 -0.00012 -0.00009 0.00022 -0.00008 0.00019 -0.00012 0.00008 0.00002 -0.00010 0.00015 0.00021 -0.00037 0.00007 0.00012 -0.00020 0.00010 -0.00001 -0.00010 0.00009 -0.00008 -0.00004 0.00020 -0.00019 -0.00001 -0.00005 -0.00007 0.00016 0.00151 0.00180 0.00098 0.00127 0.00153 0.00183 -0.00026 0.00018 0.00044 0.00131 0.00019 0.00011 -0.00009 -0.00017 -0.00023 -0.00052 0.00007 -0.00022 -0.00001 -0.00029 -0.00030 -0.00058 0.00021 0.00015 0.00029 0.00023 0.00008 0.00026 0.00000 0.00018 0.00062 0.00017 0.00091 0.00046 -0.00482 -0.00391 -0.00511 -0.00420 0.00005 0.00011 -0.00027 -0.00021 -0.00014 0.00016 0.00017 0.00048 -0.00003 -0.00033 0.00025 -0.00006 -0.00015 0.00006 -0.00034 -0.00012 -0.00043 -0.00064 0.00002 -0.00019 -0.00195 0.00078 0.00081 0.00043 -0.00011 0.00015 -0.00009 -0.00002 0.00022 0.00042 0.00073 0.00027 0.00014 0.00004 0.00028 0.00032 0.00000 0.00000 0.00012 0.00021 -0.00014 -0.00001 0.00007 0.00010 0.00015 0.00018 0.00051 -0.00011 0.00027 -0.00024 -0.00028 -0.00001 0.00036 0.00017 0.00007 -0.00027 0.00020 0.00010 -0.00013 0.00003 -0.00015 -0.00043 0.00058 -0.00018 0.00017 0.00001 0.00003 0.00008 -0.00012 0.00009 0.00033 -0.00044 0.00002 0.00027 -0.00029 0.00004 0.00013 -0.00019 0.00013 -0.00001 -0.00015 0.00032 -0.00049 0.00016 0.00009 -0.00009 0.00008 0.00194 0.00231 0.00134 0.00171 0.00193 0.00230 -0.00107 -0.00007 0.00060 0.00212 0.00025 0.00019 0.00020 0.00015 -0.00050 -0.00023 -0.00044 -0.00018 -0.00003 -0.00056 -0.00009 -0.00061 -0.00023 0.00028 -0.00017 0.00034 0.00026 0.00032 0.00021 0.00027 0.00137 0.00036 0.00109 0.00008 -0.00339 -0.00180 -0.00311 -0.00152 0.00049 -0.00003 0.00009 -0.00042 -0.00033 0.00034 0.00007 0.00073 -0.00010 -0.00076 0.00042 -0.00024 -0.00040 -0.00023 -0.00047 -0.00029 -0.00093 -0.00111 0.00009 -0.00009 4.59091 3.05645 3.05885 3.53651 2.62800 1.87092 2.63425 1.88319 2.37323 2.74425 2.73154 2.72034 2.70007 2.70758 2.66788 2.82637 2.62049 2.67967 2.06941 2.63638 2.06322 2.62202 2.06935 2.06684 2.70881 2.07319 1.86821 1.86700 1.74033 2.12569 1.91239 1.90968 1.94361 1.89818 2.07743 2.06506 2.14061 2.09642 2.08970 2.09704 2.07974 2.09270 2.11059 2.05452 2.06158 2.16708 2.06028 2.10557 2.11723 2.11846 2.08366 2.08073 2.10412 2.07993 2.09911 2.05881 2.10457 2.11941 2.07300 2.09404 2.11522 2.09931 2.10017 2.08370 2.12110 1.96434 2.19660 -1.59253 1.54604 2.73395 -0.41067 0.36195 -2.78267 -3.13775 0.04942 0.07762 -3.11257 -3.11140 0.02178 0.01613 -3.13388 -0.04493 3.11582 3.11137 -0.01107 -0.01528 3.09853 3.11171 -0.05767 -0.01792 3.13890 3.13212 0.00575 0.00793 3.14061 3.14111 -0.00941 -3.05585 0.03959 0.06639 -3.12135 -2.36553 0.72495 0.79555 -2.39715 -3.12543 0.00083 0.01939 -3.13753 3.12648 0.01464 -0.01835 -3.13019 0.01584 3.12741 -3.09802 0.01355 -0.01429 3.12305 3.13632 -0.00953 3.08503 -0.05235 -0.00987 3.13594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000092 0.008529 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415130e-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 1 2 2 2 3 3 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 2 4 5 11 16 24 18 25 18 9 10 13 12 14 16 18 12 15 19 15 20 17 21 22 17 23 2.4304 1.617 1.6182 1.8712 1.3907 0.99 1.394 0.9966 1.2557 1.452 1.4451 1.4394 1.4287 1.4328 1.4116 1.4955 1.3867 1.418 1.095 1.395 1.0919 1.3875 1.095 1.0937 1.4334 1.097 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 1 1 1 4 4 5 16 18 9 9 10 8 8 12 8 8 16 2 2 12 9 9 11 8 8 15 9 9 17 11 11 13 3 3 10 14 14 16 6 6 7 2 2 2 2 2 2 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 11 5 11 11 24 25 10 13 13 12 14 14 16 18 18 12 15 15 11 19 19 15 20 20 17 21 21 13 22 22 10 17 17 16 23 23 7 10 10 107.0116 106.9779 99.6981 121.8068 109.5881 109.4172 111.3399 108.7482 119.0236 118.3347 122.6365 120.11 119.738 120.1502 119.1689 119.9277 120.8944 117.7255 118.1101 124.1641 118.044 120.6355 121.315 121.3737 119.366 119.2422 120.5558 119.1554 120.2868 117.959 120.5758 121.4437 118.7671 119.9802 121.2022 120.2633 120.3586 119.3776 121.5251 112.5537 125.8513 -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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 5 5 24 24 25 25 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 12 12 8 8 18 18 8 8 16 16 2 2 15 15 2 2 12 12 8 8 20 20 9 9 21 21 3 3 10 2 2 2 2 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 11 11 11 11 11 11 16 16 18 18 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 12 15 12 15 12 15 10 17 7 10 12 14 12 14 16 18 16 18 15 20 15 20 11 19 11 19 17 21 17 21 3 17 3 17 6 7 6 7 9 19 9 19 13 22 13 22 11 22 11 22 16 23 16 23 14 23 14 -91.356 88.4494 156.5669 -23.6277 20.6276 -159.567 -179.7183 2.8356 4.4131 -178.4585 -178.2842 1.2366 0.9128 -179.5664 -2.5455 178.5363 178.2938 -0.6243 -0.8737 177.5649 178.2925 -3.2689 -1.0139 179.8292 179.4673 0.3104 0.4397 179.925 179.9603 -0.5544 -175.1661 2.2476 3.7413 -178.845 -135.3405 41.6395 45.7603 -137.2597 -179.1017 0.0492 1.1057 -179.7434 179.1529 0.8199 -1.0553 -179.3883 0.9132 179.2309 -177.5273 0.7904 -0.7955 178.9505 179.725 -0.529 176.8124 -2.9362 -0.5703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.63269999999983 AuxInfo=1/0/N:14,15,13,17,12,9,11,8,16,10,18,1,3,6,7,4,5,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25ClSOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s2;s2;;;;s8;s8;s2;s9s11;s8;s9;s11s13;s3s10;s14s16;s6s7s10;s12;s13;s14;s15;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.046902 0.000000 8.781562 8.116749 0.000000 2.818787 1.450896 8.876127 0.000000 2.799492 1.451138 8.533388 2.539138 0.000000 7.669839 7.314614 3.322980 7.705278 8.249831 0.000000 8.332970 7.414139 3.355910 7.627263 8.234275 2.273012 0.000000 5.379125 4.554739 3.684398 5.213135 5.234775 3.218571 3.299208 0.000000 4.886307 4.038287 4.171768 5.018022 4.375690 4.460098 4.579061 1.415184 0.000000 6.703146 5.959044 2.402781 6.581704 6.597516 2.341408 2.392499 1.404385 2.432830 0.000000 2.962090 1.746215 6.397075 2.610298 2.626493 5.662235 5.758879 2.808524 2.432701 4.212837 0.000000 3.710461 2.726150 5.576137 3.863637 2.985046 5.537045 5.658441 2.432931 1.404384 3.712097 1.395185 0.000000 4.872075 4.022066 4.852640 4.342910 5.017981 3.445622 3.485316 1.404384 2.432883 2.450039 2.414118 2.788854 0.000000 5.913012 5.173563 3.649400 6.275810 5.220991 4.926216 5.058943 2.432883 1.404433 2.788631 3.723828 2.450024 3.712117 0.000000 3.707960 2.722814 6.095594 2.962606 3.875320 4.762838 4.821630 2.432649 2.808420 3.723760 1.391766 2.414083 1.395118 4.212781 0.000000 7.472664 6.768119 1.363441 7.572787 7.173145 3.161439 3.239041 2.432748 2.808521 1.395096 5.060548 4.212835 3.723816 2.413981 4.865341 0.000000 7.132069 6.437670 2.371553 7.442070 6.582937 4.401156 4.517425 2.808554 2.432782 2.413982 4.865427 3.723820 4.212867 1.395117 5.060500 1.391717 0.000000 7.551138 6.849042 2.785276 7.232964 7.671172 1.357924 1.230411 2.502445 3.787664 1.463072 5.140304 4.935307 2.902768 4.250954 4.297881 2.447342 3.733588 0.000000 3.750999 2.869690 6.185677 4.196781 2.604524 6.495948 6.633616 3.417566 2.157062 4.586536 2.156267 1.088206 3.877049 2.681445 3.399964 4.846242 4.071365 5.898788 0.000000 5.616154 4.852254 5.026858 4.925292 5.958059 2.999441 2.975901 2.181760 3.432426 2.722435 3.382376 3.875505 1.087358 4.609531 2.129531 4.111558 4.879570 2.581464 4.963632 0.000000 5.963120 5.274447 4.512630 6.508976 5.036661 5.984127 6.128379 3.425602 2.170083 3.876549 4.092145 2.702541 4.598761 1.088108 4.863572 3.391314 2.142923 5.338512 2.474615 5.566183 0.000000 3.766687 2.887254 6.989487 2.605904 4.223939 5.270431 5.306887 3.406419 3.894710 4.588422 2.164860 3.407110 2.140659 5.298963 1.086497 5.821475 6.115221 4.911007 4.308837 2.420791 5.937750 0.000000 7.965145 7.318157 2.619152 8.391030 7.318967 5.214286 5.331849 3.895344 3.409763 3.404776 5.825212 4.592935 5.299587 2.145382 6.117258 2.160964 1.086882 4.607262 4.753131 5.953564 2.447645 7.181212 0.000000 9.244545 8.600243 0.972561 9.460583 8.879951 4.239050 4.293313 4.349822 4.572375 3.200637 6.924968 5.955781 5.617697 3.762550 6.782441 1.917106 2.372322 3.748214 6.420609 5.895880 4.444212 7.731379 2.188520 0.000000 8.386478 8.033143 3.970667 8.293528 9.039475 0.980994 2.392794 4.077356 5.378898 3.210622 6.423685 6.413969 4.109131 5.878823 5.399900 4.012199 5.310522 1.949196 7.403442 3.447175 6.945041 5.763456 6.086202 4.890311 0.000000 0.7984520 0.1753385 0.1587103 -18.78588 -18.78278 -10.05693 -10.00944 -9.96861 -9.95764 -9.95507 -9.95241 -9.94827 -9.94784 -9.94766 -9.94691 -9.94036 -9.19867 -7.95653 -7.02404 -7.01037 -7.01023 -5.97605 -5.97375 -5.97149 -1.11776 -1.05410 -1.03167 -0.99955 -0.96514 -0.85639 -0.82423 -0.80210 -0.76318 -0.74254 -0.71493 -0.66152 -0.64469 -0.61934 -0.59137 -0.57498 -0.54592 -0.53101 -0.51262 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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 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 -100.71581 -88.35294 -18.83195 -18.82941 -18.78624 -18.78588 -18.78278 -10.05693 -10.00944 -9.96861 -9.95764 -9.95507 -9.95241 -9.94827 -9.94784 -9.94766 -9.94691 -9.94036 -9.19867 -7.95653 -7.02404 -7.01037 -7.01023 -5.97605 -5.97375 -5.97149 -1.11776 -1.05410 -1.03167 -0.99955 -0.96514 -0.85639 -0.82423 -0.80210 -0.76318 -0.74254 -0.71493 -0.66152 -0.64469 -0.61934 -0.59137 -0.57498 -0.54592 -0.53101 -0.51262 -0.49321 -0.47408 -0.47003 -0.46090 -0.43443 -0.43197 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AuxInfo=1/0/N:14,15,13,17,12,9,11,8,16,10,18,3,6,7,4,5,2;1/E:(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.3;/rA:25Cl0S3OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s2;;;;s8;s8;s2;s9s11;s8;s9;s11s13;s3s10;s14s16;s6s7s10;s12;s13;s14;s15;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.430433 0.000000 9.043781 8.273090 0.000000 3.289562 1.616991 9.130800 0.000000 3.289775 1.618242 8.719754 2.826949 0.000000 8.562996 8.100534 2.740834 8.637248 9.016783 0.000000 7.990886 7.056352 3.928460 7.241574 8.090011 2.313187 0.000000 5.632591 4.680542 3.728482 5.434202 5.439738 3.617774 3.068044 0.000000 5.144074 4.133934 4.227679 5.235567 4.516850 4.798488 4.484598 1.451971 0.000000 6.959712 6.125050 2.411730 6.842976 6.831612 2.403951 2.452158 1.445082 2.496491 0.000000 3.307669 1.871212 6.431666 2.853923 2.851923 6.274044 5.332012 2.809370 2.413962 4.253852 0.000000 3.993178 2.799782 5.656327 4.075928 3.107791 6.036162 5.461744 2.496181 1.428744 3.805565 1.386702 0.000000 5.107625 4.127198 4.939571 4.517789 5.237684 4.132153 2.967849 1.439395 2.482731 2.530551 2.410744 2.852122 0.000000 6.163747 5.275998 3.710189 6.510778 5.324598 5.049309 5.203943 2.494972 1.432768 2.863979 3.729238 2.480016 3.795251 0.000000 3.979548 2.830661 6.179558 3.144694 4.115963 5.494705 4.281049 2.471568 2.856180 3.803945 1.418024 2.478352 1.395003 4.288931 0.000000 7.708105 6.900538 1.390735 7.815425 7.339638 2.922097 3.612598 2.463623 2.838331 1.411634 5.072862 4.267039 3.799986 2.446287 4.934797 0.000000 7.358942 6.540058 2.445584 7.671862 6.686562 4.295218 4.862316 2.859152 2.449350 2.478645 4.863293 3.749890 4.297418 1.387514 5.131254 1.433357 0.000000 7.775983 7.016198 2.850681 7.473565 7.931288 1.394033 1.255741 2.545795 3.868648 1.495476 5.186194 5.041390 2.968680 4.359336 4.363231 2.529238 3.851548 0.000000 4.031894 2.916867 6.280656 4.392926 2.653295 6.953488 6.503588 3.493449 2.198828 4.692137 2.168050 1.095022 3.946978 2.722599 3.467189 4.913106 4.105320 6.018596 0.000000 5.863369 4.981095 5.086418 5.105282 6.201783 3.754059 2.249346 2.192146 3.473566 2.767618 3.403776 3.943626 1.091884 4.680328 2.150906 4.166779 4.951368 2.609780 5.038371 0.000000 6.184379 5.332038 4.599977 6.707624 5.065009 6.112154 6.283096 3.483147 2.186449 3.958962 4.075968 2.698352 4.666819 1.095016 4.919628 3.443102 2.157952 5.454279 2.478923 5.627548 0.000000 3.995220 2.942721 7.108405 2.700995 4.431109 6.133311 4.714198 3.470561 3.949326 4.702658 2.187393 3.455902 2.175759 5.382076 1.093675 5.922574 6.205722 5.018051 4.351654 2.499028 5.990551 0.000000 8.206867 7.435786 2.678590 8.636920 7.420228 4.972255 5.770733 3.955924 3.447360 3.461970 5.843076 4.638078 5.394289 2.160354 6.203250 2.191025 1.096986 4.719098 4.808756 6.031343 2.494206 7.284134 0.000000 9.553704 8.801049 0.989971 9.763863 9.096758 3.651942 4.909426 4.440392 4.676872 3.251151 7.006422 6.082345 5.745751 3.868723 6.911633 1.978942 2.488396 3.835942 6.564581 5.989969 4.583575 7.889146 2.289601 0.000000 9.202422 8.745294 3.541787 9.139476 9.753083 0.996550 2.375571 4.394082 5.668881 3.261631 6.955663 6.851381 4.679733 6.004508 6.032149 3.860880 5.260176 1.956901 7.812642 4.091697 7.077911 6.538713 5.920927 4.430931 0.000000 0.7188383 0.1645338 0.1496364 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= 202 202 202 202 202 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 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= 8515 NPrTT= 43175 LenC2= 7211 LenP2D= 23246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1655.60591971869 -1655.01303464966 0.592885069030 -1655.63805969823 -0.625025048562 -1653.04630385864 2.591755839581 -1656.10661429205 -3.060310433410 -1656.10311549475 0.003498797305 -1656.22721310738 -0.124097612635 -1656.24939238659 -0.022179279207 -1656.25126587184 -0.001873485247 -1656.25157135479 -0.000305482954 -1656.25158567995 -0.000014325164 -1656.25159383351 -0.000008153556 -1656.25155441307 0.000039420441 -1656.25155467686 -0.000000263790 -1656.25155449438 0.000000182483 -1656.25155491614 -0.000000421761 -1656.25155494958 -0.000000033448 -1656.25155495259 -0.000000003010 -1656.25155495286 -0.000000000263 -1656.25155495289 -0.000000000031 -1656.25155495290 -0.000000000012 -1656.25155495 21 1.652739213221e+03 -6.998576558211e+03 2.143176806090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 402653184 MDV= 157066675 LenX= 157066675 LenY= 157022134 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54910102e+00 -1.15354762e+00 -8.37192004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.023802988 0.002461514 -0.103639521 0.084466696 0.000109292 -0.026214590 0.017511778 0.019515601 -0.000706598 -0.055923656 0.149403090 0.068555105 -0.055130910 -0.152262378 0.062608344 -0.003765109 -0.001571774 -0.028809345 0.010162434 0.016883519 0.027061728 0.009219175 0.007000103 -0.000421466 -0.010436972 -0.003984419 0.002235154 0.015458109 -0.012002965 -0.003864858 0.044705624 -0.021978271 -0.001655195 -0.020099057 -0.002784304 -0.001024699 -0.020210502 0.015316490 0.001105046 0.016110730 -0.018835361 -0.000929691 0.014745131 0.024608485 -0.001831938 -0.008463658 0.010513014 0.000770616 -0.029395712 -0.022456289 0.000891603 0.000116943 -0.000368690 0.002944346 -0.003472744 -0.004573537 0.000757056 0.004508510 0.002560472 0.000266871 -0.004032184 -0.003206418 0.000115660 -0.005325612 0.003466313 0.001145125 0.004366458 -0.005863509 -0.000259412 0.010912370 -0.012325775 -0.000348724 0.007775149 0.010375795 0.001249384 0.152262378 0.034623934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1656.34727106171 -1656.34730397911 -0.000032917399 -1656.34729094572 0.000013033390 -1656.34730454415 -0.000013598429 -1656.34730499290 -0.000000448750 -1656.34730502453 -0.000000031630 -1656.34730512879 -0.000000104264 -1656.34730513441 -0.000000005621 -1656.34730513458 -0.000000000172 -1656.34730513464 -0.000000000054 -1656.34730513464 0.000000000001 -1656.34730513 11 1.650414164605e+03 -6.873571150528e+03 2.082694379711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 402653184 MDV= 157066675 LenX= 157066675 LenY= 157022134 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -100.687408 -88.324443 -18.836554 -18.826655 -18.813069 -18.812611 -18.786018 -10.062266 -10.023625 -9.992045 -9.972542 -9.967116 -9.964858 -9.964259 -9.960541 -9.958899 -9.957419 -9.946318 -9.164684 -7.916364 -6.990560 -6.977261 -6.977221 -5.936706 -5.934294 -5.933023 -1.037364 -1.019605 -1.010549 -0.954242 -0.924842 -0.848941 -0.805865 -0.760974 -0.741107 -0.720111 -0.715055 -0.660525 -0.640286 -0.614497 -0.595809 -0.570199 -0.544721 -0.515606 -0.506967 -0.472948 -0.466243 -0.458177 -0.448964 -0.440350 -0.436781 -0.425450 -0.418245 -0.414671 -0.401592 -0.397346 -0.376860 -0.374193 -0.362851 -0.353335 -0.335885 -0.321274 -0.302949 -0.292222 -0.289756 -0.288882 -0.280185 -0.279858 -0.263012 -0.258802 -0.257144 -0.252564 -0.234884 -0.186549 -0.125677 -0.103321 -0.083153 -0.065901 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22397 0.97444 1.01325 1.08574 0.94331 1.80125 1.80184 1.78251 0.22881 0.22860 0.23120 0.88888 0.89848 0.63397 1.02102 1.02681 0.68337 0.74108 1.22731 0.97837 1.00519 1.15188 0.62851 1.79762 1.79559 1.79709 0.20908 0.20791 0.21084 0.70884 0.69770 0.67766 0.46656 0.21913 0.58385 1.13231 0.85940 0.95200 0.89643 1.02460 1.13117 1.29876 0.26725 0.31924 0.50793 1.13292 0.85881 0.99062 1.01193 1.21843 0.93638 1.08595 0.47263 0.33518 0.41158 1.13291 0.85882 0.98980 1.01158 1.22687 0.89401 1.12162 0.48000 0.31398 0.43248 1.13239 0.85934 0.95783 0.89113 1.11459 1.15228 1.17303 0.33131 0.36127 0.41241 1.13254 0.85914 0.97506 0.87218 1.17306 1.10907 1.08996 0.41852 0.27115 0.34635 1.17437 0.81374 0.75387 0.50289 0.90970 0.92128 0.76156 -0.12369 -0.18873 0.20731 1.17432 0.81381 0.75306 0.44636 0.91106 0.91470 0.79208 -0.16578 -0.28397 0.21163 1.17422 0.81390 0.74465 0.45418 0.90727 0.88176 0.84913 -0.09112 -0.03923 0.24532 1.17444 0.81385 0.74975 0.62577 0.74888 0.96219 0.86396 -0.06373 -0.00510 0.26707 1.17435 0.81389 0.75148 0.59435 0.92127 0.95191 0.74835 0.05336 0.18397 0.20337 1.17437 0.81395 0.75438 0.57704 0.91964 0.94884 0.74641 0.04912 0.14516 0.21928 1.17440 0.81397 0.75762 0.55562 0.93150 0.93884 0.73682 0.16006 0.13468 0.22164 1.17437 0.81401 0.75364 0.55625 0.93196 0.93102 0.75446 0.01899 0.09569 0.21157 1.17447 0.81385 0.77615 0.35467 0.76979 0.96507 0.78683 0.00626 -0.05156 0.18578 1.17432 0.81409 0.74669 0.54883 0.93139 0.90916 0.79586 0.14110 0.08084 0.26367 1.17461 0.81382 0.80156 0.27153 0.78317 0.89551 0.76530 0.13683 0.15162 0.10671 0.50586 0.19797 0.50768 0.19563 0.51332 0.22945 0.50616 0.20399 0.51138 0.25487 0.48110 0.14834 0.47190 0.14232 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 S O O O O O C C C C C C C C C C C H H H H H H H -0.211341 0.895784 -0.389104 -0.454429 -0.462073 -0.385579 -0.247015 0.267708 0.432731 0.059936 -0.137076 -0.396301 -0.348190 -0.425152 -0.241970 0.218690 -0.405976 0.099349 0.296172 0.296683 0.257222 0.289847 0.233747 0.370556 0.385782 0.00000 3.34993276e+00 -1.47808603e+00 -2.21460368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5147 -3.7569 -0.5629 9.3237 -138.4123 -104.0618 -126.7033 -9.0143 -4.4013 -3.9974 -15.3532 18.9973 -3.6442 -9.0143 -4.4013 -3.9974 471.5479 -43.2221 49.4103 129.6174 -28.9619 4.4083 82.1883 -1.6034 -6.2222 -15.2369 -7440.4499 -1235.9432 -574.1535 -46.1048 -153.1904 -64.5375 -34.6144 -113.4544 -0.1534 -1242.5764 -1371.2208 -341.0059 -54.2185 -76.1490 14.8675 0 -1656.3473051 7.943E-9 1.468E-4 -11.4147039,14.124063,-2.7093592,-6.7019417,-3.2722538,-2.9719489 C01[X(C11H7Cl1O5S1)] 3.3499328 -1.478086 -0.2214604 @ 0.000056217 -0.000049341 0.000228773 0.000284450 0.000053346 -0.000631121 -0.000095007 0.000078188 0.000022814 -0.000130536 0.000336145 0.000222154 -0.000145825 -0.000382807 0.000173963 -0.000029980 -0.000038063 0.000067056 0.000001638 0.000170067 0.000207933 0.000006011 0.000147664 0.000034446 -0.000188578 -0.000142201 0.000042801 0.000347231 -0.000175367 0.000012626 -0.000267017 -0.000031373 0.000019259 0.000083267 0.000042719 -0.000054441 -0.000032719 0.000125189 -0.000005866 0.000053994 -0.000052288 0.000015777 0.000090271 0.000031499 -0.000034468 0.000115758 -0.000090570 -0.000057669 -0.000120565 0.000018652 0.000026312 -0.000061111 0.000180427 -0.000369248 -0.000050641 -0.000046291 0.000026324 -0.000058519 -0.000009436 0.000007098 0.000015119 -0.000048313 -0.000006457 -0.000021882 0.000049734 0.000031312 0.000005839 -0.000090219 0.000001854 0.000094405 -0.000076901 0.000013652 0.000048179 -0.000000459 0.000005118 279.63269999999983 AuxInfo=1/0/N:14,15,13,17,12,9,11,8,16,10,18,3,6,7,4,5,2;1/E:(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.3;/rA:25Cl0S3OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s2;;;;s8;s8;s2;s9s11;s8;s9;s11s13;s3s10;s14s16;s6s7s10;s12;s13;s14;s15;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000116824 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H7ClO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.63269999999983 0 1 AuxInfo=1/0/N:14,15,13,17,12,9,11,8,16,10,18,3,6,7,4,5,2;1/E:(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.3;/rA:25Cl0S3OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s2;;;;s8;s8;s2;s9s11;s8;s9;s11s13;s3s10;s14s16;s6s7s10;s12;s13;s14;s15;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18644.inp" -scrdir="/scratch/" chk=000116824-Freq.chk nprocshared=8 mem=21GB #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 000116824 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000660 0.000151 0.027363 0.004885 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.414453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.1153030940 210 484 210 73 73 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 0 279.63269999999983 AuxInfo=1/0/N:14,15,13,17,12,9,11,8,16,10,18,3,6,7,4,5,2;1/E:(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.3;/rA:25Cl0S3OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s2;;;;s8;s8;s2;s9s11;s8;s9;s11s13;s3s10;s14s16;s6s7s10;s12;s13;s14;s15;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.430434 0.000000 9.043780 8.273090 0.000000 3.289562 1.616990 9.130800 0.000000 3.289775 1.618241 8.719754 2.826949 0.000000 8.562995 8.100535 2.740835 8.637247 9.016783 0.000000 7.990886 7.056352 3.928460 7.241573 8.090011 2.313187 0.000000 5.632591 4.680542 3.728482 5.434201 5.439737 3.617774 3.068043 0.000000 5.144074 4.133935 4.227678 5.235567 4.516849 4.798488 4.484597 1.451971 0.000000 6.959712 6.125050 2.411730 6.842975 6.831611 2.403952 2.452158 1.445082 2.496491 0.000000 3.307669 1.871212 6.431667 2.853922 2.851923 6.274045 5.332011 2.809370 2.413962 4.253852 0.000000 3.993178 2.799782 5.656326 4.075928 3.107791 6.036162 5.461744 2.496181 1.428743 3.805565 1.386703 0.000000 5.107625 4.127199 4.939571 4.517789 5.237684 4.132152 2.967849 1.439394 2.482731 2.530551 2.410745 2.852122 0.000000 6.163748 5.275998 3.710188 6.510777 5.324598 5.049309 5.203942 2.494972 1.432768 2.863979 3.729238 2.480016 3.795251 0.000000 3.979548 2.830661 6.179558 3.144694 4.115963 5.494705 4.281048 2.471567 2.856180 3.803945 1.418024 2.478352 1.395003 4.288931 0.000000 7.708105 6.900538 1.390735 7.815424 7.339638 2.922097 3.612598 2.463623 2.838331 1.411634 5.072863 4.267038 3.799986 2.446286 4.934797 0.000000 7.358942 6.540058 2.445584 7.671861 6.686562 4.295219 4.862315 2.859152 2.449349 2.478645 4.863293 3.749889 4.297418 1.387513 5.131254 1.433357 0.000000 7.775983 7.016198 2.850682 7.473564 7.931288 1.394033 1.255741 2.545795 3.868648 1.495477 5.186194 5.041390 2.968680 4.359336 4.363230 2.529238 3.851548 0.000000 4.031894 2.916868 6.280655 4.392926 2.653295 6.953488 6.503587 3.493449 2.198827 4.692137 2.168051 1.095021 3.946978 2.722599 3.467189 4.913106 4.105319 6.018595 0.000000 5.863369 4.981095 5.086418 5.105281 6.201783 3.754058 2.249346 2.192146 3.473566 2.767618 3.403776 3.943627 1.091885 4.680328 2.150906 4.166779 4.951368 2.609780 5.038371 0.000000 6.184380 5.332039 4.599977 6.707624 5.065008 6.112155 6.283096 3.483148 2.186449 3.958963 4.075969 2.698352 4.666819 1.095016 4.919629 3.443102 2.157952 5.454280 2.478922 5.627548 0.000000 3.995221 2.942722 7.108405 2.700995 4.431110 6.133311 4.714198 3.470561 3.949326 4.702658 2.187393 3.455903 2.175759 5.382076 1.093675 5.922574 6.205721 5.018051 4.351655 2.499027 5.990552 0.000000 8.206868 7.435787 2.678589 8.636920 7.420228 4.972255 5.770732 3.955925 3.447360 3.461970 5.843076 4.638078 5.394289 2.160354 6.203250 2.191024 1.096987 4.719099 4.808756 6.031343 2.494206 7.284134 0.000000 9.553705 8.801049 0.989971 9.763863 9.096758 3.651943 4.909426 4.440392 4.676872 3.251151 7.006423 6.082345 5.745751 3.868723 6.911634 1.978942 2.488397 3.835942 6.564581 5.989969 4.583576 7.889146 2.289601 0.000000 9.202422 8.745295 3.541788 9.139475 9.753083 0.996550 2.375571 4.394082 5.668881 3.261631 6.955664 6.851381 4.679732 6.004508 6.032149 3.860881 5.260177 1.956901 7.812642 4.091697 7.077912 6.538713 5.920927 4.430931 0.000000 C11H7ClO5S 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 0 279.63269999999983 AuxInfo=1/0/N:14,15,13,17,12,9,11,8,16,10,18,3,6,7,4,5,2;1/E:(15,16);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.3;/rA:25Cl0S3OO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s2;;;;s8;s8;s2;s9s11;s8;s9;s11s13;s3s10;s14s16;s6s7s10;s12;s13;s14;s15;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7188383 0.1645338 0.1496364 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= 8515 NPrTT= 43175 LenC2= 7211 LenP2D= 23246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1655.68909270600 -1654.95371950550 0.735373200501 -1655.50774751170 -0.554028006209 -1653.39370560829 2.114041903409 -1656.20530539579 -2.811599787492 -1656.22431619113 -0.019010795345 -1656.31179793685 -0.087481745718 -1656.32880598573 -0.017008048877 -1656.34421349293 -0.015407507202 -1656.34716383388 -0.002950340948 -1656.34733406863 -0.000170234752 -1656.34735442631 -0.000020357677 -1656.34735909223 -0.000004665926 -1656.34730178570 0.000057306532 -1656.34730140231 0.000000383389 -1656.34730121128 0.000000191029 -1656.34730147622 -0.000000264940 -1656.34730236864 -0.000000892420 -1656.34730238877 -0.000000020133 -1656.34730239288 -0.000000004107 -1656.34730239312 -0.000000000237 -1656.34730239317 -0.000000000052 -1656.34730239315 0.000000000017 -1656.34730239 23 1.650414110014e+03 -6.873570980308e+03 2.082694264806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284130. IVT= 154180 IEndB= 154180 NGot= 2818572288 MDV= 2572985019 LenX= 2572985019 LenY= 2572940478 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= 22155 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= 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= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137682. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.28D-14 1.28D-09 XBig12= 1.45D+03 2.68D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.28D-14 1.28D-09 XBig12= 6.10D+02 6.53D+00. 75 vectors produced by pass 2 Test12= 1.28D-14 1.28D-09 XBig12= 5.39D+00 4.92D-01. 75 vectors produced by pass 3 Test12= 1.28D-14 1.28D-09 XBig12= 1.14D-02 1.58D-02. 71 vectors produced by pass 4 Test12= 1.28D-14 1.28D-09 XBig12= 4.69D-06 2.16D-04. 23 vectors produced by pass 5 Test12= 1.28D-14 1.28D-09 XBig12= 7.89D-10 2.34D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.28D-09 XBig12= 1.47D-13 6.62D-08. 2 vectors produced by pass 7 Test12= 1.28D-14 1.28D-09 XBig12= 4.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 399 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.376 19.134 180.295 0.740 3.126 113.736 639.559 67.366 498.070 11.021 20.552 348.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1237.900S 2017-08-28T21:52:00.000+02:00 -100.68741 -88.32444 -18.83656 -18.82666 -18.81307 -18.81261 -18.78602 -10.06227 -10.02363 -9.99205 -9.97254 -9.96712 -9.96486 -9.96426 -9.96054 -9.95890 -9.95742 -9.94632 -9.16469 -7.91636 -6.99056 -6.97726 -6.97722 -5.93671 -5.93429 -5.93302 -1.03736 -1.01961 -1.01055 -0.95424 -0.92484 -0.84894 -0.80587 -0.76098 -0.74111 -0.72011 -0.71506 -0.66052 -0.64029 -0.61450 -0.59581 -0.57020 -0.54472 -0.51561 -0.50697 -0.47295 -0.46624 -0.45818 -0.44896 -0.44035 -0.43678 -0.42545 -0.41825 -0.41467 -0.40159 -0.39735 -0.37686 -0.37419 -0.36285 -0.35334 -0.33589 -0.32128 -0.30295 -0.29222 -0.28976 -0.28888 -0.28019 -0.27986 -0.26301 -0.25880 -0.25714 -0.25256 -0.23488 -0.18655 -0.12568 -0.10332 -0.08315 -0.06590 -0.03723 -0.02408 -0.01318 -0.00304 0.01058 0.03017 0.05840 0.08287 0.08953 0.09522 0.12144 0.12641 0.13359 0.14460 0.15917 0.17671 0.19157 0.19393 0.20694 0.22054 0.23544 0.24167 0.24545 0.25619 0.25880 0.27040 0.28990 0.29404 0.29735 0.30970 0.31945 0.32282 0.33130 0.33876 0.34765 0.35558 0.35901 0.36331 0.36640 0.36822 0.37736 0.39524 0.39975 0.40534 0.42093 0.42638 0.44120 0.45177 0.46839 0.46968 0.48423 0.51054 0.52063 0.53503 0.54455 0.56015 0.58018 0.59003 0.59101 0.60031 0.60259 0.60837 0.62370 0.63517 0.65347 0.66579 0.67582 0.68951 0.70194 0.71183 0.72941 0.73429 0.75688 0.76109 0.77919 0.78658 0.79003 0.79816 0.81389 0.82515 0.83905 0.85501 0.86398 0.87335 0.91945 0.93688 0.95864 0.96550 0.99862 1.00888 1.02672 1.06465 1.09344 1.10801 1.12964 1.16849 1.19278 1.23832 1.30091 1.34178 1.36666 1.40465 1.43712 1.55341 1.68811 1.68850 5.01671 5.03681 5.05798 5.88248 5.88602 5.91530 7.27519 8.53558 22.20003 22.42271 22.47764 22.53235 22.53893 22.56456 22.63498 22.67533 22.69821 22.72478 22.75324 41.36607 41.38803 41.42809 41.47837 41.52403 191.50745 217.38683 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 S O O O O O C C C C C C C C C C C H H H H H H H -0.211349 0.895813 -0.389100 -0.454432 -0.462073 -0.385580 -0.247015 0.267732 0.432739 0.059932 -0.137109 -0.396259 -0.348217 -0.425155 -0.241982 0.218679 -0.405973 0.099346 0.296168 0.296683 0.257221 0.289847 0.233744 0.370557 0.385783 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 Cl S O O O O O C C C C C C C C C C C -0.211349 0.895813 -0.018543 -0.454432 -0.462073 0.000203 -0.247015 0.267732 0.432739 0.059932 -0.137109 -0.100091 -0.051534 -0.167934 0.047864 0.218679 -0.172229 0.099346 0.00000 3.33344077e+00 1.50015377e+00 3.06365997e-01 3.09376452e+02 1.91341080e+01 1.80294995e+02 7.39880786e-01 3.12618212e+00 1.13735710e+02 -9.4396 -5.0438 -0.0013 -0.0010 0.0012 5.4630 22.8131 39.2226 53.9033 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 22.7700 39.2006 53.9011 78.2526 94.0667 99.6953 163.2901 172.4592 189.0545 200.6658 225.6836 236.6355 260.2138 316.8580 319.6463 354.1461 371.7896 378.6706 405.6154 424.1527 427.0356 475.2332 508.1649 521.9310 552.7720 570.1613 598.5162 611.3393 663.7091 679.5651 723.8013 745.8882 785.3152 809.1194 823.2455 841.4287 845.8662 906.9994 923.3254 963.1024 965.0625 982.8236 999.4232 1060.3382 1077.5054 1157.3504 1171.6602 1183.7550 1227.0993 1250.8968 1275.3841 1301.7726 1353.8599 1396.3790 1421.7923 1428.1928 1462.2877 1509.8908 1579.2303 1596.8722 1614.2375 1635.8350 3126.1702 3152.4690 3156.6967 3166.1304 3188.7094 3505.4355 3573.6602 12.1072 11.2579 11.5574 5.7771 10.6392 9.5803 9.4168 10.8891 5.5018 7.6202 8.7266 20.2455 7.7651 7.0861 8.7413 1.4092 6.5055 3.9534 4.7575 3.8778 9.4241 3.4690 5.6861 6.8336 3.7360 2.7436 1.8269 4.7447 3.5685 5.4904 5.2705 6.9943 2.5837 1.4992 13.9826 2.1660 4.8121 1.4668 7.3029 13.8915 1.4505 1.3787 4.5807 2.3666 2.4290 1.4197 1.1790 1.5525 1.6675 2.7753 1.8243 2.1698 2.6664 3.9368 9.4600 2.8838 2.8150 4.7056 7.2660 6.7936 7.0976 7.8725 1.0884 1.0934 1.0970 1.0898 1.0960 1.0640 1.0663 0.0037 0.0102 0.0198 0.0208 0.0555 0.0561 0.1479 0.1908 0.1159 0.1808 0.2619 0.6679 0.3098 0.4192 0.5262 0.1041 0.5298 0.3340 0.4612 0.4110 1.0126 0.4616 0.8651 1.0968 0.6726 0.5255 0.3856 1.0448 0.9262 1.4939 1.6268 2.2927 0.9388 0.5783 5.5834 0.9035 2.0285 0.7110 3.6682 7.5918 0.7959 0.7847 2.6957 1.5677 1.6616 1.1204 0.9536 1.2817 1.4794 2.5586 1.7484 2.1664 2.8796 4.5227 11.2671 3.4657 3.5464 6.3205 10.6766 10.2069 10.8967 12.4121 6.2673 6.4020 6.4405 6.4368 6.5656 7.7030 8.0236 0.6408 0.3086 1.7337 0.2827 0.4814 3.5118 2.1821 1.7173 3.9124 12.5190 3.7968 1.6011 5.5326 33.5187 13.4536 60.5430 46.1340 50.3240 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