Gaussian 09 GINC-KIMIK2026 CBGUSER 000278755 EM64L-G09RevD.01 23-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 259.65119999999985 0 1 AuxInfo=1/0/N:14,17,16,15,12,11,9,13,8,10,1,7,6,5,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,16.1/rA:24ClSO1NN2N2N1C3C3C3C3C3C3CC3C2CHHHHHHH/rB:;;;;;;s4s5;s8;s2s4;s9s10;s3s4;s1s6s9;s12;s5s6;s7s11;s2;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22025.inp" -scrdir="/scratch/" chk=000278755.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 000278755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 4 4 4 5 5 6 6 7 8 9 9 10 11 12 14 14 14 15 17 17 17 13 10 17 12 8 10 12 8 15 13 15 16 9 11 13 11 16 14 18 19 20 21 22 23 24 1.7037 1.732 1.7985 1.2113 1.4192 1.434 1.4568 1.3618 1.3641 1.3563 1.3716 1.1578 1.4437 1.4491 1.4048 1.3873 1.4123 1.4787 1.1071 1.1071 1.1024 1.1039 1.1005 1.0973 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 10 8 13 4 4 5 8 8 11 2 2 4 9 9 10 3 3 4 1 1 6 12 12 12 18 18 19 5 5 6 2 2 2 22 22 23 2 4 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 10 12 12 15 15 5 9 9 11 13 13 4 11 11 10 16 16 4 14 14 6 9 9 18 19 20 19 20 20 6 21 21 22 23 24 23 24 24 103.9155 107.3925 130.5197 122.0879 114.4991 118.4434 128.2357 107.7358 124.0285 107.4345 115.8554 136.7101 114.1925 135.8653 109.9422 107.495 124.3352 128.1697 115.0198 128.2141 116.7661 118.2555 120.6169 121.1276 112.539 112.5538 111.2426 104.5026 107.8117 107.813 126.0461 117.3052 116.6487 107.2167 113.0977 113.0889 107.4175 107.4207 108.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 7 7 16 16 11 11 1 1 -1 -2 179.7581 estimate D2E/DX2|estimate D2E/DX2 180.0073 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 17 17 10 10 10 10 10 12 12 8 8 12 12 8 8 10 10 15 15 8 8 15 15 13 13 4 4 5 5 8 8 13 13 8 8 11 11 2 2 4 4 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 8 8 15 15 13 13 15 15 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 4 11 22 23 24 5 9 5 9 2 11 2 11 3 14 3 14 4 9 6 21 1 9 5 21 11 13 11 13 10 16 10 16 1 6 1 6 9 16 9 16 18 19 20 18 19 20 179.9501 -0.0536 -179.9432 61.8379 -61.7255 179.9991 0.004 -0.0195 179.9855 179.9933 -0.0039 0.01 -179.9873 -179.9651 0.0398 0.014 -179.9811 179.9962 -0.0095 0.0068 179.993 -179.9964 0.0003 -0.0024 -179.9887 -0.0027 -179.9969 -179.998 0.0078 0.0003 -179.9953 179.9926 -0.0029 179.9939 -0.0028 0.002 -179.9947 -179.9942 0.0012 0.0023 179.9976 -121.0272 121.2013 0.081 58.9671 -58.8044 -179.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6886 LenP2D= 22456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00616 0.01147 0.01207 0.01481 0.01613 0.01667 0.01696 0.01754 0.01944 0.02094 0.02141 0.02162 0.02922 0.03220 0.03951 0.07183 0.07588 0.08440 0.09381 0.09702 0.10582 0.11167 0.14191 0.14589 0.15582 0.15820 0.16030 0.16361 0.17520 0.18540 0.21690 0.22796 0.23944 0.24585 0.24944 0.25017 0.25762 0.25914 0.26230 0.27330 0.29691 0.31353 0.32920 0.33211 0.33438 0.33628 0.33822 0.33946 0.34289 0.34474 0.34704 0.38643 0.40366 0.41262 0.42700 0.43335 0.46143 0.49075 0.51299 0.51853 0.52748 0.61016 0.76714 0.78007 1.04181 RFO step: Lambda=-1.81139955D-07. 1 2 0.00064657 0.00000055 0.00000048 0.00000030 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 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 3.42146 3.40130 3.58699 2.36742 2.68247 2.70734 2.74455 2.55658 2.57774 2.53818 2.58575 2.26182 2.70938 2.74001 2.67443 2.66923 2.68830 2.85061 2.08460 2.08359 2.07844 2.06353 2.08163 2.07179 2.07717 1.78768 1.88688 2.22117 2.17383 1.99370 2.05984 2.21408 1.88433 2.18455 1.88013 1.99622 2.40672 2.09989 2.28413 1.89860 1.87454 2.19192 2.21480 2.06467 2.15956 2.05882 2.04801 2.10295 2.13222 1.94592 1.94194 1.87756 1.84434 1.92859 1.92630 2.19976 2.04506 2.03836 1.79901 1.95115 1.92691 1.92703 1.91812 1.93715 3.13317 3.16581 2.72898 -0.37223 -2.87809 1.33542 -0.83016 -3.12904 -0.00920 -0.04087 3.07898 -3.08882 0.02052 0.10439 -3.06946 -2.87771 0.28115 0.20223 -2.92210 3.12867 0.01238 -0.00309 3.13622 -3.13842 0.00453 -0.00510 3.13877 -0.00515 -3.13304 3.11515 -0.01273 0.01768 -3.06095 3.14066 0.06202 -3.13669 0.00351 0.02438 -3.11861 3.08130 -0.12431 -0.02347 3.05410 -2.19972 2.02927 -0.08261 0.92358 -1.13061 3.04070 -0.00001 0.00001 -0.00001 -0.00007 -0.00006 -0.00005 -0.00002 -0.00004 -0.00002 0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00004 -0.00002 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00007 -0.00005 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00010 0.00024 -0.00019 -0.00008 -0.00013 -0.00014 0.00007 -0.00002 0.00007 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00009 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 -0.00001 -0.00014 0.00004 0.00005 -0.00011 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00006 -0.00009 0.00002 -0.00005 0.00002 0.00003 -0.00009 0.00015 -0.00006 -0.00002 0.00005 -0.00003 -0.00020 0.00002 0.00000 0.00005 0.00007 0.00008 0.00000 0.00003 -0.00003 0.00013 -0.00015 0.00022 0.00004 -0.00010 -0.00013 -0.00013 -0.00020 -0.00049 -0.00031 -0.00041 -0.00047 -0.00036 0.00007 0.00015 -0.00037 -0.00029 -0.00007 -0.00022 0.00035 0.00020 0.00111 0.00091 0.00060 0.00041 0.00018 0.00008 -0.00011 0.00022 -0.00015 -0.00005 0.00010 -0.00023 -0.00003 -0.00013 0.00005 -0.00005 -0.00010 -0.00010 0.00003 0.00002 0.00012 0.00003 -0.00001 -0.00011 0.00003 0.00004 0.00019 0.00020 -0.00025 -0.00018 -0.00029 -0.00004 0.00002 -0.00008 -0.00033 -0.00021 -0.00001 -0.00001 -0.00002 0.00008 0.00005 0.00002 -0.00013 0.00018 0.00002 -0.00003 -0.00002 0.00009 0.00006 -0.00001 0.00005 -0.00007 -0.00005 0.00003 0.00004 0.00003 0.00000 -0.00002 0.00003 0.00030 0.00000 -0.00015 0.00016 -0.00006 -0.00004 -0.00007 0.00004 0.00003 -0.00003 0.00006 -0.00003 -0.00015 0.00014 -0.00002 0.00002 -0.00002 -0.00008 -0.00002 0.00006 -0.00003 -0.00006 0.00017 -0.00011 0.00058 -0.00018 -0.00016 -0.00001 -0.00005 -0.00018 0.00012 -0.00004 -0.00008 -0.00016 0.00028 -0.00025 0.00004 0.00013 -0.00004 -0.00017 0.00060 0.00092 0.00200 -0.00127 -0.00136 -0.00133 0.00036 0.00023 0.00065 0.00052 0.00031 -0.00055 0.00005 -0.00081 -0.00054 -0.00121 -0.00021 -0.00089 0.00057 0.00072 -0.00130 0.00105 -0.00083 0.00015 0.00090 -0.00144 0.00016 0.00029 0.00003 0.00016 -0.00049 0.00076 -0.00067 0.00059 0.00039 -0.00063 0.00057 -0.00044 -0.00035 -0.00163 0.00064 -0.00064 -0.00056 -0.00080 -0.00037 0.00016 -0.00009 0.00034 -0.00023 0.00003 -0.00020 -0.00009 -0.00015 -0.00006 0.00012 0.00000 -0.00006 0.00020 0.00001 0.00001 -0.00004 0.00009 -0.00003 0.00000 0.00001 -0.00006 -0.00004 0.00005 0.00006 0.00004 0.00004 0.00002 0.00002 0.00016 0.00004 -0.00010 0.00006 -0.00010 -0.00003 -0.00008 0.00004 0.00003 -0.00004 0.00010 -0.00007 -0.00009 0.00005 0.00000 -0.00003 0.00001 -0.00006 -0.00011 0.00021 -0.00009 -0.00008 0.00021 -0.00014 0.00038 -0.00017 -0.00016 0.00004 0.00002 -0.00010 0.00012 -0.00001 -0.00010 -0.00003 0.00013 -0.00003 0.00008 0.00003 -0.00017 -0.00031 0.00040 0.00042 0.00168 -0.00169 -0.00183 -0.00168 0.00043 0.00038 0.00027 0.00023 0.00024 -0.00077 0.00039 -0.00061 0.00057 -0.00030 0.00039 -0.00048 0.00075 0.00080 -0.00141 0.00127 -0.00097 0.00010 0.00100 -0.00167 0.00013 0.00016 0.00008 0.00012 -0.00059 0.00066 -0.00064 0.00061 0.00051 -0.00060 0.00056 -0.00055 -0.00032 -0.00159 0.00084 -0.00044 -0.00080 -0.00099 -0.00066 0.00011 -0.00007 0.00026 3.42123 3.40133 3.58679 2.36733 2.68232 2.70728 2.74467 2.55659 2.57769 2.53838 2.58576 2.26182 2.70935 2.74009 2.67440 2.66923 2.68831 2.85054 2.08457 2.08364 2.07850 2.06357 2.08167 2.07181 2.07719 1.78784 1.88692 2.22107 2.17388 1.99361 2.05982 2.21400 1.88438 2.18458 1.88009 1.99632 2.40665 2.09981 2.28417 1.89861 1.87451 2.19193 2.21475 2.06456 2.15977 2.05873 2.04793 2.10317 2.13209 1.94630 1.94177 1.87740 1.84437 1.92861 1.92620 2.19988 2.04504 2.03826 1.79898 1.95128 1.92688 1.92711 1.91815 1.93698 3.13286 3.16622 2.72940 -0.37054 -2.87978 1.33359 -0.83185 -3.12862 -0.00881 -0.04059 3.07921 -3.08858 0.01976 0.10478 -3.07007 -2.87714 0.28085 0.20262 -2.92257 3.12942 0.01319 -0.00450 3.13749 -3.13939 0.00463 -0.00410 3.13710 -0.00503 -3.13288 3.11524 -0.01262 0.01709 -3.06029 3.14002 0.06263 -3.13617 0.00291 0.02494 -3.11916 3.08099 -0.12590 -0.02263 3.05366 -2.20053 2.02828 -0.08326 0.92370 -1.13068 3.04096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000025 0.003189 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.797121e-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 4 4 4 5 5 6 6 7 8 9 9 10 11 12 14 14 14 15 17 17 17 13 10 17 12 8 10 12 8 15 13 15 16 9 11 13 11 16 14 18 19 20 21 22 23 24 1.8106 1.7999 1.8982 1.2528 1.4195 1.4327 1.4524 1.3529 1.3641 1.3431 1.3683 1.1969 1.4337 1.4499 1.4152 1.4125 1.4226 1.5085 1.1031 1.1026 1.0999 1.092 1.1015 1.0963 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 10 8 8 10 8 13 4 4 5 8 8 11 2 2 4 9 9 10 3 3 4 1 1 6 12 12 12 18 18 19 5 5 6 2 2 2 22 22 23 2 4 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 10 12 12 15 15 5 9 9 11 13 13 4 11 11 10 16 16 4 14 14 6 9 9 18 19 20 19 20 20 6 21 21 22 23 24 23 24 24 102.4263 108.1102 127.2637 124.551 114.2307 118.0202 126.8576 107.9644 125.1655 107.7235 114.3748 137.8947 120.315 130.8709 108.7819 107.403 125.5879 126.8988 118.2967 123.7336 117.9617 117.3422 120.4904 122.1674 111.4929 111.2648 107.5765 105.6727 110.5002 110.3689 126.037 117.1732 116.7897 103.0758 111.7925 110.4036 110.4104 109.9003 110.9908 -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 = 0.0001|-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 A40 7 16 11 1 -1 179.5174 -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 17 17 10 10 10 10 10 12 12 8 8 12 12 8 8 10 10 15 15 8 8 15 15 13 13 4 4 5 5 8 8 13 13 8 8 11 11 2 2 4 4 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 10 10 17 17 17 8 8 8 8 10 10 10 10 12 12 12 12 8 8 15 15 13 13 15 15 9 9 9 9 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 4 11 22 23 24 5 9 5 9 2 11 2 11 3 14 3 14 4 9 6 21 1 9 5 21 11 13 11 13 10 16 10 16 1 6 1 6 9 16 9 16 18 19 20 18 19 156.359 -21.3271 -164.9022 76.514 -47.5648 -179.2811 -0.527 -2.3415 176.4125 -176.9762 1.1759 5.981 -175.867 -164.8809 16.1086 11.5868 -167.4237 179.2596 0.7094 -0.1771 179.6921 -179.8181 0.2595 -0.2922 179.8381 -0.2953 -179.5101 178.4852 -0.7296 1.0131 -175.3797 179.9465 3.5536 -179.7188 0.2012 1.3966 -178.6833 176.5456 -7.1227 -1.3447 174.987 -126.0349 116.2687 -4.733 52.9174 -64.779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.65119999999985 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97497 1.00877 1.10155 0.89846 1.79717 1.79018 1.80108 0.22691 0.22737 0.22724 0.86187 0.77383 0.90424 0.79135 0.62255 0.91658 0.74113 1.22719 0.97968 1.00483 1.11294 0.80608 1.79379 1.79271 1.80815 0.21144 0.21082 0.20898 0.64387 0.63940 0.82774 0.39690 0.34126 0.83054 1.13249 0.85913 0.97779 0.85190 1.13620 1.26710 1.00078 0.25137 0.34831 0.35604 1.15926 0.83091 0.83047 0.74399 0.97989 0.96945 1.12221 0.12408 0.10185 0.41389 1.15973 0.83030 0.88470 0.75657 0.98941 1.08028 0.86589 -0.03248 0.19783 0.29316 1.15976 0.83032 0.88973 0.72622 1.16257 0.91179 0.85178 0.26794 -0.13893 0.27331 1.16033 0.82965 0.94255 0.76513 0.82316 1.06912 0.85332 0.18675 0.15787 0.21670 1.17430 0.81399 0.76391 0.28594 0.82708 0.91526 0.83130 0.05149 0.07137 0.19900 1.17426 0.81382 0.75087 0.40028 0.91777 0.89395 0.82617 -0.21627 -0.02087 0.21613 1.17433 0.81387 0.74168 0.72411 0.94582 0.80628 0.83528 -0.02469 0.10578 0.26126 1.17407 0.81402 0.73454 0.38669 0.89399 0.88809 0.91760 -0.37611 -0.06295 0.20637 1.17457 0.81401 0.80695 0.20687 0.82816 0.92474 0.73061 0.07373 -0.02407 0.12939 1.17429 0.81396 0.74690 0.69587 0.90654 0.86277 0.82605 0.16397 0.00165 0.22563 1.17412 0.81429 0.72510 0.72607 0.96740 0.85910 0.94094 0.20660 0.13526 0.22113 1.17446 0.81421 0.78187 0.48589 0.85890 0.92800 0.76840 0.19155 0.16646 0.20410 1.17447 0.81353 0.77756 0.26625 0.82081 0.95249 0.81624 0.26237 0.15255 0.20490 1.17414 0.81434 0.72193 0.82117 0.96304 0.83202 0.96282 0.23282 0.10736 0.26070 0.49674 0.23112 0.49673 0.23097 0.50352 0.23746 0.50834 0.23676 0.50397 0.22696 0.50583 0.20850 0.50580 0.20858 3.0141 -3.0789 -0.4712 4.3343 -122.9788 -111.0837 -110.5604 6.8823 1.6806 -0.7690 -8.1045 3.7906 4.3139 6.8823 1.6806 -0.7690 -12.0684 -91.5023 -88.2035 35.7055 20.1652 -27.9963 -6.2427 -6.5227 -42.1509 9.9758 -3741.0486 -2622.1168 -246.4068 65.5347 -34.5801 82.2917 -251.6865 -44.4395 -209.3259 -852.3910 -618.5212 -462.9725 -36.1412 15.8978 3.6401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.65119999999985 AuxInfo=1/0/N:14,17,16,15,12,11,9,13,8,10,1,7,6,5,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,16.1/rA:24ClSO1NN2N2N1C3C3C3C3C3C3CC3C2CHHHHHHH/rB:;;;;;;s4s5;s8;s2s4;s9s10;s3s4;s1s6s9;s12;s5s6;s7s11;s2;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373329 0.000000 7.373916 2.744908 0.000000 5.112181 2.809857 2.324605 0.000000 4.612652 5.258054 4.331306 2.479744 0.000000 2.704826 6.435811 6.364519 4.132647 2.434991 0.000000 3.703191 4.239938 6.420651 4.875548 6.102387 5.529382 0.000000 4.095601 4.020343 3.652703 1.419501 1.352886 2.727289 4.879533 0.000000 2.807370 4.082931 4.596462 2.307817 2.473906 2.414750 3.654467 1.433744 0.000000 4.807276 1.799893 2.869032 1.432664 3.624435 4.637192 3.649650 2.309074 2.307076 0.000000 3.460109 2.926081 4.226520 2.313170 3.637313 3.837555 2.619278 2.328880 1.449949 1.412496 0.000000 6.528017 3.188165 1.252782 1.452351 3.111577 5.243463 6.180361 2.573103 3.722403 2.553817 3.709495 0.000000 1.810558 5.476064 5.912986 3.605056 2.803033 1.343149 4.188004 2.394450 1.415248 3.716925 2.673975 4.935902 0.000000 7.130339 4.666117 2.438009 2.537579 2.906921 5.317088 7.411055 3.045396 4.437695 3.882042 4.825990 1.508476 5.382819 0.000000 3.983672 6.294972 5.660139 3.647380 1.364084 1.368320 6.297555 2.281625 2.739455 4.545754 4.152638 4.456925 2.324464 4.228094 0.000000 3.354357 3.455091 5.369818 3.694549 4.959166 4.655678 1.196903 3.704118 2.554772 2.536098 1.422586 5.032057 3.334941 6.225863 5.268468 0.000000 6.276886 1.898155 4.611958 4.214228 6.430630 7.049604 3.356918 5.102732 4.665936 2.883217 3.271332 4.916211 5.878834 6.334244 7.232632 3.040593 0.000000 6.935244 5.036943 3.193849 2.799673 2.737810 5.037678 7.492661 3.027851 4.377116 4.118086 4.903533 2.170654 5.193786 1.103124 3.941860 6.304195 6.508635 0.000000 6.956605 5.295425 3.141659 2.877978 2.510333 4.914824 7.619530 2.996720 4.414194 4.284158 5.031013 2.167404 5.169081 1.102589 3.724792 6.435780 6.962068 1.757761 0.000000 8.210499 5.100130 2.537799 3.432173 3.987343 6.408902 8.271933 4.117970 5.485402 4.653597 5.742235 2.118311 6.474730 1.099865 5.287361 7.107055 6.848359 1.810082 1.808203 0.000000 4.804364 7.288290 6.388733 4.559774 2.100864 2.100381 7.365868 3.272525 3.831183 5.573082 5.242419 5.161832 3.297744 4.643322 1.091974 6.353957 8.292574 4.299027 4.002727 5.619048 0.000000 7.364102 2.400521 4.968907 5.006395 7.323618 8.092028 4.342092 6.026025 5.709729 3.782504 4.340704 5.476506 6.949683 6.882601 8.203899 4.130569 1.101550 7.079003 7.605729 7.253761 9.244422 0.000000 6.035026 2.519943 5.231233 4.666606 6.763255 7.121171 2.705447 5.410699 4.765449 3.246653 3.316782 5.504627 5.871288 6.957339 7.450117 2.694722 1.096344 7.198694 7.458115 7.532199 8.533478 1.804916 0.000000 5.817366 2.503200 4.983814 4.224450 6.215024 6.657381 3.209826 4.923150 4.386606 2.971367 3.108629 5.066499 5.492340 6.362339 6.913857 2.868250 1.099193 6.350205 7.012684 6.958845 7.964831 1.801644 1.809301 0.000000 0.5013903 0.3536205 0.2101360 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= 194 194 195 195 195 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6857 LenP2D= 22295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.03D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1536.20716726335 -1536.05838488123 0.148782382120 -1536.43303866661 -0.374653785379 -1536.45521233526 -0.022173668654 -1536.51884064364 -0.063628308381 -1536.52649781302 -0.007657169384 -1536.52720045831 -0.000702645289 -1536.52729346875 -0.000093010438 -1536.52731886977 -0.000025401022 -1536.52732020178 -0.000001332010 -1536.52740237797 -0.000082176191 -1536.52740251861 -0.000000140632 -1536.52740229760 0.000000221011 -1536.52740268363 -0.000000386033 -1536.52740270743 -0.000000023798 -1536.52740270820 -0.000000000777 -1536.52740270832 -0.000000000112 -1536.52740270832 0.000000000000 -1536.52740270832 -0.000000000008 -1536.52740271 19 1.531973178683e+03 -6.406113414962e+03 1.944274705825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18584282e+00 -1.21133584e+00 -1.85389103e-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 17 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.029251661 0.037217200 0.005821477 0.036382782 0.010487315 0.002654784 0.062064842 -0.003609596 0.000794037 -0.015184561 -0.002222712 -0.000682585 0.009405897 0.002975638 0.000742607 0.000516900 -0.004042139 -0.000689331 -0.020631132 0.083259435 0.014017731 -0.011560792 -0.001332875 -0.000511500 0.014911572 -0.008913904 -0.001208253 0.000325340 -0.020713116 -0.003624238 -0.014803428 0.000986442 -0.000169652 -0.058562175 -0.012219338 -0.003443963 0.018098024 -0.039675309 -0.006503517 -0.002888319 -0.024619750 -0.004352962 -0.004844788 0.001877097 0.000195189 0.021193898 -0.072351709 -0.012099112 -0.010540332 0.037589247 0.006256043 -0.000365528 0.003248771 0.001958721 -0.000290961 0.003709034 -0.000757454 0.002138176 0.005038310 0.000920809 0.003888972 0.006499679 0.001218793 0.002462079 -0.004180925 -0.000682497 -0.001286060 0.000166259 0.001959820 -0.001178747 0.000826946 -0.001814946 0.083259435 0.020524325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1536.55518785176 -1536.55522280311 -0.000034951343 -1536.55522127049 0.000001532613 -1536.55522331748 -0.000002046983 -1536.55525024403 -0.000026926556 -1536.55525000172 0.000000242314 -1536.55525015775 -0.000000156028 -1536.55525052370 -0.000000365952 -1536.55525058260 -0.000000058901 -1536.55525058398 -0.000000001382 -1536.55525058407 -0.000000000095 -1536.55525058409 -0.000000000018 -1536.55525058411 -0.000000000015 -1536.55525058 13 1.531105034862e+03 -6.359707304149e+03 1.921546865715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726049 -88.140021 -18.797658 -14.115532 -14.050109 -14.044416 -14.030419 -10.061023 -10.034317 -10.027817 -10.026878 -10.001187 -9.981902 -9.979068 -9.968240 -9.942345 -9.925772 -9.204903 -7.740022 -7.030805 -7.017381 -7.016021 -5.763574 -5.757433 -5.749645 -1.017191 -0.971429 -0.936551 -0.869893 -0.852399 -0.804153 -0.792698 -0.769744 -0.718427 -0.710140 -0.654696 -0.645515 -0.636303 -0.599850 -0.545637 -0.525610 -0.500694 -0.492802 -0.470018 -0.459702 -0.446547 -0.426769 -0.425141 -0.409187 -0.407765 -0.401958 -0.392809 -0.383742 -0.382712 -0.360993 -0.351579 -0.334565 -0.324413 -0.318322 -0.315016 -0.295977 -0.287639 -0.282535 -0.280873 -0.268173 -0.253223 -0.244691 -0.221983 -0.120452 -0.108017 -0.083081 -0.051320 -0.047547 -0.028059 -0.016779 -0.011978 0.027248 0.071084 0.075871 0.084233 0.091727 0.095214 0.109810 0.119765 0.130702 0.141591 0.145509 0.148492 0.152206 0.159085 0.172837 0.193823 0.202621 0.212855 0.216317 0.218812 0.224026 0.229112 0.236306 0.241203 0.256389 0.262824 0.267110 0.270821 0.278999 0.286724 0.299734 0.306669 0.322713 0.329239 0.344952 0.352058 0.355986 0.369828 0.371745 0.379244 0.390133 0.399301 0.418881 0.428723 0.434599 0.450853 0.463904 0.468982 0.482445 0.494910 0.516035 0.530709 0.533509 0.542739 0.570891 0.587493 0.599431 0.616668 0.624035 0.635778 0.643093 0.667681 0.672178 0.687281 0.688183 0.696319 0.734734 0.744345 0.750384 0.764135 0.789239 0.801244 0.819826 0.836231 0.857237 0.872421 0.902214 0.922892 0.944138 0.969687 0.983195 1.030877 1.047163 1.057683 1.064530 1.083954 1.092207 1.097767 1.102967 1.125985 1.149626 1.173491 1.179795 1.313348 1.368435 1.375605 1.407458 1.459354 1.601740 5.090635 5.127373 5.229147 5.857743 5.893281 5.916448 7.436721 8.839474 22.277712 22.369597 22.446642 22.501298 22.522824 22.538060 22.596710 22.606317 22.643020 22.729438 31.438449 31.477112 31.490635 31.509668 41.488184 191.698201 217.745467 137.016770 121.096070 29.116576 22.044654 22.044931 22.045233 22.047720 15.958159 15.955742 15.953162 15.956177 15.955699 15.953658 15.951385 15.947312 15.955857 15.954075 21.398341 18.394198 20.478951 20.497247 20.498556 17.453631 17.463324 17.473943 2.392066 1.961301 1.974376 2.111709 2.211534 2.116776 2.270541 2.156779 1.846236 1.675432 1.737538 1.664418 1.761524 1.982564 1.949944 1.731941 1.665945 1.647703 1.156209 1.637515 1.630606 1.469157 1.260899 1.312580 1.484491 1.983524 1.250251 1.268547 1.529334 1.307537 1.608907 1.761282 1.660242 2.004019 1.697321 1.673275 2.316763 2.018713 1.935352 1.962799 2.370049 2.013733 1.769714 1.884477 1.992191 1.764305 2.117549 2.129539 2.650505 2.489369 2.273437 2.088062 2.091388 1.514029 1.859118 1.865498 1.495933 1.778582 1.904390 1.448687 1.563043 1.153611 1.527755 1.151193 1.681594 1.471834 1.578476 1.248142 1.995329 1.595330 1.471569 1.583731 1.686227 1.381734 1.427701 1.518123 1.397963 1.879217 1.534775 1.428282 1.366070 1.821504 1.397221 1.973330 1.544340 1.577534 2.234318 1.928426 1.547216 1.764925 1.755069 2.653733 2.010266 2.118000 2.290112 2.776751 2.724730 2.779243 2.451459 2.527918 2.229073 2.228571 3.052157 2.730652 2.252460 2.601498 2.530702 2.373879 2.385408 1.999992 2.340872 2.655464 2.480652 2.616395 2.454636 2.311079 2.636395 2.552131 2.394439 2.779724 2.563497 2.785375 2.612599 2.494526 3.196220 3.462843 2.794830 2.634469 2.760135 2.930090 2.951862 2.957176 3.185045 2.729382 2.882117 2.860761 2.950076 2.849493 2.836264 2.925238 3.174299 3.085704 2.984806 3.006726 2.707862 4.123941 4.023240 4.102786 4.241874 5.135225 13.834679 13.870555 13.867980 16.516137 16.569340 16.518806 29.796286 34.881421 57.406952 57.405236 57.396789 57.404186 57.397281 57.408521 57.388007 57.407861 57.402867 57.385965 80.072904 80.069688 80.059524 80.069347 105.846131 495.304277 561.984625 1.531105034862D+03 PT9301.200S 2018-03-23T10:02:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S O N N N N C C C C C C C C C C H H H H H H H 0.108037 0.422514 -0.181108 -0.275998 -0.025383 0.065513 -0.004588 0.066370 0.243907 -0.383727 0.423680 0.335039 -0.417606 -0.770019 -0.373835 -0.241171 -0.890332 0.272134 0.272300 0.259017 0.254901 0.269066 0.285676 0.285614 0.00000 -14.04442 -14.03042 -10.06102 -10.03432 -10.02782 -10.02688 -10.00119 -9.98190 -9.97907 -9.96824 -9.94235 -9.92577 -9.20490 -7.74002 -7.03081 -7.01738 -7.01602 -5.76357 -5.75743 -5.74965 -1.01719 -0.97143 -0.93655 -0.86989 -0.85240 -0.80415 -0.79270 -0.76974 -0.71843 -0.71014 -0.65470 -0.64551 -0.63630 -0.59985 -0.54564 -0.52561 -0.50069 -0.49280 -0.47002 -0.45970 -0.44655 -0.42677 -0.42514 -0.40919 -0.40776 -0.40196 -0.39281 -0.38374 -0.38271 -0.36099 -0.35158 -0.33457 -0.32441 -0.31832 -0.31502 -0.29598 -0.28764 -0.28254 -0.28087 -0.26817 -0.25322 -0.24469 -0.22198 -0.12045 -0.10802 -0.08308 -0.05132 -0.04755 -0.02806 -0.01678 -0.01198 0.02725 0.07108 0.07587 0.08423 0.09173 0.09521 0.10981 0.11976 0.13070 0.14159 0.14551 0.14849 0.15221 0.15908 0.17284 0.19382 0.20262 0.21286 0.21632 0.21881 0.22403 0.22911 0.23631 0.24120 0.25639 0.26282 0.26711 0.27082 0.27900 0.28672 0.29973 0.30667 0.32271 0.32924 0.34495 0.35206 0.35599 0.36983 0.37175 0.37924 0.39013 0.39930 0.41888 0.42872 0.43460 0.45085 0.46390 0.46898 0.48245 0.49491 0.51603 0.53071 0.53351 0.54274 0.57089 0.58749 0.59943 0.61667 0.62403 0.63578 0.64309 0.66768 0.67218 0.68728 0.68818 0.69632 0.73473 0.74435 0.75038 0.76413 0.78924 0.80124 0.81983 0.83623 0.85724 0.87242 0.90221 0.92289 0.94414 0.96969 0.98320 1.03088 1.04716 1.05768 1.06453 1.08395 1.09221 1.09777 1.10297 1.12598 1.14963 1.17349 1.17980 1.31335 1.36844 1.37560 1.40746 1.45935 1.60174 5.09064 5.12737 5.22915 5.85774 5.89328 5.91645 7.43672 8.83947 22.27771 22.36960 22.44664 22.50130 22.52282 22.53806 22.59671 22.60632 22.64302 22.72944 31.43845 31.47711 31.49063 31.50967 41.48818 191.69820 217.74547 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 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0.04137 0.05913 -0.03723 0.02801 0.17036 0.20362 0.14190 -0.12043 -0.28670 0.16246 0.85221 -0.97646 0.52158 0.03634 0.21566 -0.58893 0.39509 -0.05258 -0.02258 -1.33723 0.90820 0.18843 -0.16845 0.03542 -1.51720 -0.32306 0.18333 -0.29852 -0.10765 0.29118 0.01738 0.11790 -0.00533 0.22184 0.07729 -0.08733 -0.08456 -0.03854 -0.19853 -0.00496 -0.00853 0.02457 -0.00341 -0.01639 -0.01936 0.00386 -0.00890 0.05240 -0.16472 0.02488 0.01553 0.04339 0.02765 -0.00131 0.00318 0.00856 -0.00129 0.00004 -0.00541 0.00048 -0.00311 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22397 0.97528 1.00919 1.10059 0.90847 1.79601 1.78956 1.80128 0.22752 0.22803 0.22757 0.84083 0.75836 0.90271 0.81287 0.67349 0.93908 0.74113 1.22720 0.97963 1.00554 1.11001 0.82600 1.79287 1.79093 1.80905 0.21186 0.21143 0.20910 0.62734 0.61123 0.83585 0.44234 0.34576 0.85899 1.13257 0.85910 0.98107 0.86594 1.08429 1.26395 1.01620 0.24715 0.40283 0.34203 1.15927 0.83092 0.83136 0.73964 0.98072 0.97412 1.11581 0.09550 0.10203 0.40029 1.15972 0.83028 0.88585 0.75456 0.99213 1.07836 0.86872 -0.02291 0.19460 0.28184 1.15974 0.83033 0.89000 0.72076 1.16075 0.91582 0.85870 0.25751 -0.13684 0.26282 1.16044 0.82960 0.95086 0.78624 0.81259 1.03162 0.85747 0.20306 0.16946 0.22591 1.17429 0.81398 0.76598 0.27067 0.82943 0.91724 0.83657 0.04344 0.07044 0.19215 1.17426 0.81383 0.75149 0.40301 0.91313 0.89421 0.83001 -0.23431 -0.03099 0.20299 1.17442 0.81392 0.73735 0.74097 0.91974 0.79962 0.81659 0.00321 0.10083 0.25436 1.17413 0.81403 0.73547 0.41656 0.88768 0.88476 0.90261 -0.34625 -0.06362 0.19701 1.17465 0.81405 0.80487 0.25133 0.81435 0.87859 0.75323 0.07177 0.05371 0.12439 1.17439 0.81398 0.74060 0.74670 0.88232 0.84146 0.81215 0.15210 0.01635 0.21603 1.17416 0.81428 0.72841 0.72033 0.96986 0.86066 0.92146 0.19846 0.15128 0.19917 1.17444 0.81419 0.78340 0.47970 0.85926 0.92742 0.77525 0.19091 0.16873 0.19976 1.17453 0.81360 0.78005 0.30843 0.80415 0.93159 0.81103 0.25618 0.13758 0.20421 1.17427 0.81434 0.72524 0.83080 0.96216 0.77113 0.96159 0.22418 0.12942 0.25248 0.50111 0.24353 0.49768 0.22323 0.50479 0.23831 0.51298 0.22472 0.50486 0.22911 0.50538 0.19283 0.50491 0.21644 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 Cl S O N N N N C C C C C C C C C C H H H H H H H 0.041292 0.363735 -0.195124 -0.229654 -0.023152 0.080406 -0.027250 0.085799 0.282371 -0.361012 0.397607 0.259068 -0.396085 -0.738075 -0.373075 -0.221338 -0.845621 0.255356 0.279091 0.256901 0.262294 0.266025 0.301791 0.278650 0.00000 1.00415481e+00 -9.73471535e-01 -8.30565813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5523 -2.4743 -2.1111 4.1344 -124.9433 -109.7160 -113.8549 11.1057 -2.1445 -2.4656 -8.7719 6.4554 2.3165 11.1057 -2.1445 -2.4656 -19.5839 -73.2996 -135.3401 27.7278 28.4055 -55.7022 -11.9818 -12.2015 -68.1779 13.5251 -3745.5201 -2653.0138 -390.9169 129.0019 -153.1767 124.3447 -325.1571 -111.9835 -273.9713 -878.1994 -657.9810 -527.0211 -42.8876 -10.3879 16.3693 0 -1536.5552506 4.892E-9 4.395E-5 -6.5216799,4.7994249,1.7222551,8.2568245,-1.5943602,-1.8331265 C01 [X(C10H7Cl1N4O1S1)] 1.0041548 -0.9734715 -0.8305658 @ 0.000001106 -0.000011757 -0.000024528 0.000004259 0.000034263 -0.000027518 -0.000087406 0.000001211 0.000022240 -0.000041895 0.000056583 -0.000015234 0.000023261 -0.000018398 0.000065468 -0.000043043 -0.000059996 0.000007962 -0.000009651 0.000010084 0.000018472 0.000006213 0.000001581 0.000016996 -0.000008786 -0.000062313 -0.000010803 -0.000022932 -0.000103665 0.000096239 -0.000014106 0.000037977 -0.000084182 0.000126100 -0.000013612 -0.000065904 0.000030438 0.000085898 0.000084156 -0.000066286 0.000049745 -0.000014065 0.000069195 0.000056875 -0.000133933 0.000036698 -0.000003176 -0.000020721 0.000016407 -0.000019644 0.000002405 -0.000001465 -0.000011211 0.000010657 -0.000009580 -0.000016384 0.000024530 0.000024052 -0.000006884 0.000015634 -0.000014925 -0.000021322 0.000046835 0.000020142 0.000008531 -0.000014465 -0.000034823 -0.000000692 -0.000000371 -0.000002973 0.000006308 0.000000129 259.65119999999985 AuxInfo=1/0/N:14,17,16,15,12,11,9,13,8,10,1,7,6,5,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,16.1/rA:24ClSO1NN2N2N1C3C3C3C3C3C3CC3C2CHHHHHHH/rB:;;;;;;s4s5;s8;s2s4;s9s10;s3s4;s1s6s9;s12;s5s6;s7s11;s2;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000278755 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7ClN4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.65119999999985 0 1 AuxInfo=1/0/N:14,17,16,15,12,11,9,13,8,10,1,7,6,5,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,16.1/rA:24ClSO1NN2N2N1C3C3C3C3C3C3CC3C2CHHHHHHH/rB:;;;;;;s4s5;s8;s2s4;s9s10;s3s4;s1s6s9;s12;s5s6;s7s11;s2;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29079.inp" -scrdir="/scratch/" chk=000278755-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 000278755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.000185 0.000055 0.027601 0.010494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.480202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.5001911359 200 460 200 68 68 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 24 24 24 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 0 259.65119999999985 AuxInfo=1/0/N:14,17,16,15,12,11,9,13,8,10,1,7,6,5,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,16.1/rA:24ClSO1NN2N2N1C3C3C3C3C3C3CC3C2CHHHHHHH/rB:;;;;;;s4s5;s8;s2s4;s9s10;s3s4;s1s6s9;s12;s5s6;s7s11;s2;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373329 0.000000 7.373915 2.744908 0.000000 5.112180 2.809857 2.324605 0.000000 4.612651 5.258054 4.331306 2.479744 0.000000 2.704825 6.435810 6.364519 4.132647 2.434991 0.000000 3.703191 4.239938 6.420650 4.875547 6.102387 5.529382 0.000000 4.095600 4.020344 3.652703 1.419501 1.352886 2.727289 4.879533 0.000000 2.807369 4.082931 4.596463 2.307818 2.473907 2.414750 3.654467 1.433745 0.000000 4.807276 1.799893 2.869031 1.432664 3.624435 4.637191 3.649649 2.309074 2.307076 0.000000 3.460108 2.926081 4.226520 2.313170 3.637314 3.837555 2.619278 2.328880 1.449948 1.412496 0.000000 6.528017 3.188165 1.252782 1.452351 3.111577 5.243463 6.180360 2.573103 3.722404 2.553816 3.709495 0.000000 1.810558 5.476064 5.912985 3.605056 2.803034 1.343149 4.188003 2.394449 1.415247 3.716925 2.673975 4.935902 0.000000 7.130338 4.666116 2.438008 2.537579 2.906922 5.317088 7.411054 3.045396 4.437696 3.882042 4.825990 1.508476 5.382819 0.000000 3.983672 6.294972 5.660140 3.647381 1.364084 1.368320 6.297555 2.281626 2.739456 4.545755 4.152639 4.456925 2.324464 4.228095 0.000000 3.354356 3.455091 5.369817 3.694549 4.959166 4.655678 1.196902 3.704118 2.554771 2.536098 1.422586 5.032057 3.334940 6.225863 5.268468 0.000000 6.276885 1.898155 4.611957 4.214228 6.430630 7.049603 3.356917 5.102732 4.665935 2.883217 3.271332 4.916211 5.878833 6.334244 7.232632 3.040593 0.000000 6.935244 5.036943 3.193849 2.799673 2.737810 5.037678 7.492661 3.027851 4.377117 4.118087 4.903533 2.170655 5.193786 1.103124 3.941860 6.304195 6.508635 0.000000 6.956605 5.295426 3.141659 2.877979 2.510333 4.914824 7.619530 2.996720 4.414194 4.284159 5.031013 2.167405 5.169081 1.102589 3.724792 6.435780 6.962068 1.757762 0.000000 8.210498 5.100129 2.537800 3.432173 3.987343 6.408902 8.271933 4.117969 5.485402 4.653597 5.742235 2.118311 6.474730 1.099864 5.287361 7.107054 6.848358 1.810082 1.808203 0.000000 4.804364 7.288290 6.388733 4.559773 2.100863 2.100381 7.365868 3.272524 3.831183 5.573082 5.242419 5.161832 3.297744 4.643323 1.091973 6.353956 8.292573 4.299026 4.002726 5.619048 0.000000 7.364101 2.400520 4.968906 5.006395 7.323618 8.092027 4.342091 6.026025 5.709729 3.782504 4.340704 5.476505 6.949682 6.882600 8.203899 4.130569 1.101550 7.079003 7.605729 7.253760 9.244421 0.000000 6.035026 2.519943 5.231232 4.666606 6.763256 7.121172 2.705447 5.410699 4.765449 3.246653 3.316782 5.504627 5.871288 6.957339 7.450117 2.694722 1.096345 7.198695 7.458115 7.532199 8.533478 1.804915 0.000000 5.817366 2.503200 4.983813 4.224450 6.215025 6.657382 3.209826 4.923151 4.386606 2.971367 3.108629 5.066499 5.492340 6.362338 6.913858 2.868250 1.099193 6.350205 7.012684 6.958844 7.964831 1.801644 1.809301 0.000000 C10H7ClN4OS 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 0 259.65119999999985 AuxInfo=1/0/N:14,17,16,15,12,11,9,13,8,10,1,7,6,5,4,3,2/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,16.1/rA:24ClSO1NN2N2N1C3C3C3C3C3C3CC3C2CHHHHHHH/rB:;;;;;;s4s5;s8;s2s4;s9s10;s3s4;s1s6s9;s12;s5s6;s7s11;s2;s14;s14;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5013904 0.3536205 0.2101361 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= 7750 NPrTT= 39157 LenC2= 6857 LenP2D= 22295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.03D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 194 195 195 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1536.23370325704 -1535.98122137922 0.252481877818 -1536.44853067934 -0.467309300121 -1536.47678539065 -0.028254711309 -1536.54471772525 -0.067932334598 -1536.55345061819 -0.008732892940 -1536.55486848454 -0.001417866358 -1536.55502365302 -0.000155168475 -1536.55507083022 -0.000047177198 -1536.55507252863 -0.000001698410 -1536.55523789260 -0.000165363971 -1536.55523781936 0.000000073235 -1536.55523802835 -0.000000208987 -1536.55523838800 -0.000000359647 -1536.55523843374 -0.000000045744 -1536.55523843724 -0.000000003502 -1536.55523843778 -0.000000000539 -1536.55523843781 -0.000000000033 -1536.55523843782 -0.000000000005 -1536.55523843783 -0.000000000006 -1536.55523844 20 1.531105187954e+03 -6.359708209857e+03 1.921547592329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 939524096 MDV= 737367725 LenX= 737367725 LenY= 737327284 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082671. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.20D-14 1.33D-09 XBig12= 7.59D+02 1.98D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.20D-14 1.33D-09 XBig12= 2.68D+02 2.71D+00. 72 vectors produced by pass 2 Test12= 1.20D-14 1.33D-09 XBig12= 2.42D+00 2.14D-01. 72 vectors produced by pass 3 Test12= 1.20D-14 1.33D-09 XBig12= 4.48D-03 1.00D-02. 68 vectors produced by pass 4 Test12= 1.20D-14 1.33D-09 XBig12= 1.24D-06 9.41D-05. 22 vectors produced by pass 5 Test12= 1.20D-14 1.33D-09 XBig12= 1.68D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.33D-09 XBig12= 2.63D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 381 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.594 -7.393 223.333 0.838 -0.186 73.215 509.938 2.178 466.150 13.866 -4.641 117.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448.500S 2018-03-23T10:08:25.000+01:00 -100.72603 -88.14002 -18.79766 -14.11552 -14.05010 -14.04441 -14.03042 -10.06102 -10.03430 -10.02781 -10.02687 -10.00118 -9.98190 -9.97906 -9.96824 -9.94235 -9.92578 -9.20488 -7.74002 -7.03079 -7.01736 -7.01600 -5.76357 -5.75743 -5.74964 -1.01719 -0.97142 -0.93655 -0.86989 -0.85240 -0.80415 -0.79269 -0.76974 -0.71843 -0.71014 -0.65469 -0.64551 -0.63630 -0.59985 -0.54563 -0.52561 -0.50069 -0.49280 -0.47001 -0.45970 -0.44654 -0.42677 -0.42514 -0.40918 -0.40777 -0.40195 -0.39280 -0.38374 -0.38271 -0.36099 -0.35157 -0.33456 -0.32441 -0.31832 -0.31501 -0.29597 -0.28763 -0.28253 -0.28087 -0.26817 -0.25322 -0.24468 -0.22198 -0.12045 -0.10801 -0.08307 -0.05131 -0.04754 -0.02805 -0.01677 -0.01197 0.02726 0.07110 0.07588 0.08425 0.09173 0.09523 0.10982 0.11977 0.13071 0.14161 0.14551 0.14850 0.15221 0.15910 0.17288 0.19385 0.20270 0.21287 0.21633 0.21881 0.22407 0.22911 0.23636 0.24126 0.25641 0.26287 0.26713 0.27087 0.27903 0.28677 0.29975 0.30667 0.32272 0.32929 0.34498 0.35209 0.35601 0.36988 0.37175 0.37929 0.39015 0.39934 0.41889 0.42875 0.43462 0.45087 0.46391 0.46899 0.48249 0.49492 0.51602 0.53072 0.53350 0.54275 0.57091 0.58751 0.59943 0.61668 0.62403 0.63577 0.64310 0.66770 0.67218 0.68731 0.68818 0.69631 0.73476 0.74439 0.75042 0.76413 0.78925 0.80128 0.81984 0.83622 0.85723 0.87244 0.90225 0.92290 0.94412 0.96967 0.98319 1.03089 1.04717 1.05769 1.06458 1.08398 1.09226 1.09779 1.10297 1.12602 1.14960 1.17352 1.17977 1.31336 1.36849 1.37563 1.40748 1.45933 1.60177 5.09066 5.12741 5.22917 5.85772 5.89330 5.91647 7.43674 8.83948 22.27772 22.36960 22.44666 22.50131 22.52283 22.53807 22.59671 22.60632 22.64303 22.72945 31.43846 31.47712 31.49063 31.50967 41.48818 191.69821 217.74549 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 Cl S O N N N N C C C C C C C C C C H H H H H H H 0.041263 0.363700 -0.195135 -0.229770 -0.023317 0.080354 -0.027254 0.086041 0.282284 -0.360875 0.397591 0.259054 -0.396043 -0.738209 -0.372929 -0.221317 -0.845678 0.255395 0.279134 0.256926 0.262270 0.266038 0.301797 0.278678 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 Cl S O N N N N C C C C C C C C C C 0.041263 0.363700 -0.195135 -0.229770 -0.023317 0.080354 -0.027254 0.086041 0.282284 -0.360875 0.397591 0.259054 -0.396043 0.053246 -0.110659 -0.221317 0.000835 0.00000 -1.03400168e+00 -1.05935854e+00 6.73551551e-01 2.25594460e+02 -7.39328101e+00 2.23332534e+02 8.38364435e-01 -1.86002436e-01 7.32153527e+01 -6.7936 -0.2037 -0.0025 -0.0024 -0.0022 6.3262 36.5647 49.9423 51.9887 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 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 36.5435 49.9412 51.9832 104.3968 122.7483 133.3397 143.8465 158.0188 186.5874 189.5203 200.2056 234.6313 262.3542 293.4839 326.9662 335.4276 361.8665 385.1610 402.3767 463.7480 499.2362 516.2778 535.2157 572.0164 581.9710 627.4487 631.9427 687.1083 699.1730 711.8967 778.5938 791.1308 859.9738 910.4579 958.8167 974.2039 993.9197 999.9804 1041.5079 1092.1926 1153.7250 1173.6304 1216.6998 1255.3618 1287.5813 1312.9861 1346.1553 1383.8104 1393.6760 1403.2830 1427.9413 1442.3675 1445.3157 1454.3659 1471.1728 1498.2577 1555.0822 1638.6016 2180.6658 3013.9685 3026.6266 3100.2413 3141.3825 3143.0319 3174.6856 3189.9707 3.9631 4.4208 11.5170 5.1558 7.8536 8.4694 1.3583 3.1771 7.2835 2.3355 2.4711 2.8408 5.0310 8.4513 8.1548 8.3338 4.8968 13.4590 10.3362 10.6067 8.3522 9.0603 4.5528 4.4130 4.7277 7.5873 6.5549 10.1754 9.9154 9.5923 7.9122 10.8835 11.3584 1.4352 1.1861 2.6268 2.0922 2.0452 1.7108 5.4984 5.8991 6.2454 6.1840 8.0321 10.8410 3.6045 1.1758 3.1236 1.2567 2.3506 1.0878 1.0707 1.0509 1.1300 5.8758 9.0811 11.9407 9.2676 12.6018 1.0363 1.0294 1.0957 1.1028 1.1031 1.1060 1.0931 0.0031 0.0065 0.0183 0.0331 0.0697 0.0887 0.0166 0.0467 0.1494 0.0494 0.0584 0.0921 0.2040 0.4289 0.5137 0.5524 0.3778 1.1764 0.9860 1.3440 1.2265 1.4229 0.7684 0.8508 0.9434 1.7599 1.5423 2.8304 2.8558 2.8642 2.8260 4.0134 4.9492 0.7009 0.6424 1.4688 1.2177 1.2049 1.0934 3.8644 4.6264 5.0684 5.3937 7.4579 10.5893 3.6611 1.2554 3.5242 1.4382 2.7272 1.3068 1.3124 1.2934 1.4083 7.4927 12.0105 17.0132 14.6610 35.3070 5.5465 5.5558 6.2049 6.4120 6.4204 6.5675 6.5539 7.9937 1.0637 0.2932 1.9133 0.4464 0.3409 0.9157 0.8214 0.9036 2.4704 8.0464 1.7273 2.9147 2.5439 1.2121 6.6835 1.9802 3.0612 2.1878 3.6820 0.8144 2.2488 7.7086 1.6345 49.1908 0.8045 1.9331 1.0028 8.2645 18.7747 17.2542 1.5813 19.9440 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