Gaussian 09 GINC-KIMIK2021 CBGUSER 000239513 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.6966999999999 0 1 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19368.inp" -scrdir="/scratch/" chk=000239513.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 000239513 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 35 32 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 13 13 13 14 14 14 12 6 9 9 9 13 14 6 7 8 15 16 10 17 11 18 12 19 12 20 21 22 23 24 25 26 1.7263 1.8232 1.7763 1.6634 1.3429 1.4819 1.4796 1.4905 1.4057 1.4057 1.1113 1.1113 1.3965 1.0907 1.3965 1.0907 1.3967 1.0899 1.3967 1.0899 1.1091 1.1091 1.0993 1.1026 1.1076 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 9 9 13 6 6 7 2 2 2 5 5 15 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 1 1 10 4 4 4 21 21 22 4 4 4 24 24 25 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 13 14 14 7 8 8 5 15 16 15 16 16 10 17 17 11 18 18 3 4 4 12 19 19 12 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 103.3249 120.1229 122.4066 117.4705 120.1234 120.1238 119.7527 103.8626 110.514 110.5109 113.3036 113.3085 105.4488 120.3724 120.0276 119.6 120.3724 120.0284 119.5992 122.4785 114.8053 122.7162 118.7258 120.6563 120.6179 118.7258 120.6552 120.619 118.9742 118.9751 122.0507 110.6092 110.6101 111.4508 106.8066 108.6082 108.6105 111.3143 111.131 111.13 107.377 107.3705 108.3434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 15 16 3 4 2 3 2 3 21 22 23 21 22 23 24 25 26 24 25 26 2 15 16 2 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 10 179.989 58.1593 -58.177 -0.0159 179.9851 179.9836 -0.0154 0.0038 -179.9952 59.0903 -59.0389 -179.976 -120.9289 120.9419 0.0047 -179.9616 60.4021 -60.3341 0.0581 -119.5782 119.6856 90.1102 -149.9354 -29.843 -89.936 30.0184 150.1108 179.8442 -0.2375 -0.1098 179.8084 -179.8449 0.2363 0.1091 -179.8097 0.0621 -179.9305 -179.8565 0.1509 -0.0607 179.9312 179.8584 -0.1496 179.9974 -0.0136 -0.0101 179.9789 -179.998 0.0129 0.0101 -179.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 7260 NPrTT= 34780 LenC2= 6177 LenP2D= 19241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.10D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00270 0.00609 0.00701 0.00747 0.01079 0.01561 0.02013 0.02068 0.02081 0.02109 0.02131 0.02133 0.02134 0.02134 0.02428 0.05520 0.05713 0.06329 0.07197 0.07345 0.07368 0.07384 0.10540 0.13321 0.14968 0.15951 0.15984 0.16000 0.16004 0.16005 0.16026 0.16110 0.16120 0.16168 0.16700 0.19271 0.21998 0.22830 0.23881 0.24972 0.24985 0.25000 0.25077 0.26037 0.29157 0.30054 0.30616 0.32446 0.32475 0.32693 0.32716 0.32844 0.32854 0.33426 0.33804 0.34044 0.34727 0.34744 0.34813 0.34824 0.35111 0.36318 0.40270 0.41524 0.41716 0.44925 0.45065 0.46116 0.46756 0.48472 0.60035 RFO step: Lambda=-1.14467369D-07. 1 2 3 0.00231169 0.00000464 0.00000000 0.00000432 0.00000011 0.00000011 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 A42 A43 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 3.44832 3.61194 3.51451 3.23129 2.59523 2.79824 2.79787 2.85155 2.68244 2.68102 2.07969 2.08100 2.66777 2.07095 2.66967 2.07119 2.66209 2.06684 2.66075 2.06690 2.08733 2.08744 2.08118 2.07874 2.09001 2.09054 1.75228 2.07031 2.12859 2.08426 2.10541 2.10761 2.07014 1.90066 1.85740 1.84461 1.97618 1.98414 1.89209 2.11392 2.08748 2.08179 2.11435 2.08805 2.08078 2.15271 1.96580 2.16468 2.07072 2.11039 2.10208 2.07007 2.10978 2.10334 2.07762 2.07840 2.12716 1.92783 1.92745 1.90095 1.87215 1.91748 1.91797 1.90436 1.93617 1.93957 1.89655 1.89764 1.88867 -3.00889 1.13843 -0.87104 0.01560 -3.12742 -3.13386 0.00630 0.00137 3.14153 1.02707 -1.04102 3.13444 -2.10832 2.10677 -0.00096 3.10560 1.01675 -1.08528 -0.04241 -2.13126 2.04990 1.50602 -2.71472 -0.54533 -1.64175 0.42071 2.59009 3.13280 -0.00798 -0.00275 3.13965 -3.13259 0.00693 0.00296 -3.14071 0.00207 -3.13718 -3.14033 0.00360 -0.00247 3.13711 3.14118 -0.00242 -3.14053 -0.00157 -0.00127 3.13769 3.14073 0.00177 0.00114 -3.13781 0.00010 -0.00011 -0.00003 -0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00045 0.00009 0.00004 0.00000 -0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00002 0.00006 0.00004 0.00000 0.00004 0.00000 -0.00011 -0.00004 -0.00013 -0.00005 -0.00001 -0.00002 0.00003 0.00005 -0.00004 0.00002 0.00002 0.00013 0.00003 -0.00017 0.00003 -0.00010 0.00006 0.00044 0.00004 0.00011 -0.00025 -0.00027 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00004 0.00011 -0.00014 -0.00021 0.00005 0.00015 -0.00022 0.00010 0.00012 -0.00019 -0.00016 0.00035 -0.00003 -0.00008 -0.00002 0.00009 0.00001 0.00004 -0.00004 -0.00015 0.00004 -0.00008 0.00006 0.00017 0.00068 0.00071 0.00066 0.00016 0.00037 0.00050 0.00071 -0.00036 -0.00015 -0.00010 -0.00013 -0.00012 0.00074 0.00070 0.00071 -0.00262 -0.00240 -0.00254 -0.00348 -0.00326 -0.00340 -0.00134 -0.00115 -0.00160 -0.00169 -0.00150 -0.00195 -0.00044 -0.00051 -0.00010 -0.00017 0.00046 0.00056 0.00012 0.00021 -0.00001 0.00000 0.00005 0.00007 -0.00002 -0.00003 -0.00012 -0.00012 0.00016 0.00011 0.00014 0.00010 -0.00014 -0.00010 -0.00013 -0.00009 0.00000 -0.00054 -0.00026 -0.00002 -0.00006 0.00004 0.00017 0.00010 -0.00004 -0.00003 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00001 -0.00003 -0.00004 -0.00002 0.00002 0.00005 -0.00004 -0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00027 0.00020 -0.00007 -0.00012 -0.00021 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00003 -0.00006 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00009 0.00002 0.00002 -0.00006 -0.00005 -0.00002 0.00017 -0.00003 0.00017 -0.00019 -0.00002 -0.00010 0.00021 0.00015 0.00017 0.00129 0.00086 0.00078 0.00034 -0.00006 -0.00049 0.00008 0.00008 0.00008 0.00089 0.00090 0.00090 -0.00262 -0.00247 -0.00243 -0.00347 -0.00331 -0.00328 -0.00056 -0.00028 -0.00072 -0.00050 -0.00022 -0.00066 -0.00002 0.00001 -0.00008 -0.00004 0.00003 -0.00002 0.00009 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00069 -0.00099 -0.00016 0.00002 -0.00006 0.00003 0.00012 0.00013 -0.00007 -0.00005 0.00002 0.00007 0.00008 -0.00002 0.00008 -0.00002 -0.00014 -0.00007 -0.00015 -0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00007 0.00010 0.00001 -0.00011 0.00004 -0.00012 0.00007 0.00041 0.00031 0.00031 -0.00032 -0.00039 -0.00023 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00021 0.00007 0.00013 -0.00022 0.00013 0.00009 -0.00019 -0.00016 0.00035 0.00006 -0.00005 0.00000 0.00002 -0.00005 0.00001 0.00012 -0.00018 0.00021 -0.00027 0.00004 0.00006 0.00089 0.00086 0.00084 0.00146 0.00124 0.00127 0.00105 -0.00042 -0.00064 -0.00002 -0.00005 -0.00004 0.00163 0.00159 0.00161 -0.00524 -0.00487 -0.00497 -0.00694 -0.00657 -0.00668 -0.00190 -0.00143 -0.00232 -0.00219 -0.00172 -0.00261 -0.00046 -0.00050 -0.00018 -0.00021 0.00049 0.00053 0.00020 0.00025 0.00000 0.00001 0.00004 0.00004 -0.00006 -0.00005 -0.00010 -0.00009 0.00015 0.00015 0.00014 0.00014 -0.00012 -0.00012 -0.00013 -0.00013 3.44901 3.61095 3.51434 3.23131 2.59518 2.79826 2.79799 2.85169 2.68237 2.68097 2.07972 2.08107 2.66786 2.07093 2.66975 2.07116 2.66194 2.06678 2.66060 2.06683 2.08735 2.08743 2.08118 2.07875 2.08995 2.09058 1.75235 2.07041 2.12860 2.08415 2.10546 2.10750 2.07021 1.90107 1.85771 1.84492 1.97586 1.98375 1.89186 2.11392 2.08746 2.08181 2.11436 2.08803 2.08079 2.15271 1.96585 2.16462 2.07051 2.11046 2.10221 2.06985 2.10991 2.10343 2.07743 2.07824 2.12751 1.92789 1.92740 1.90095 1.87217 1.91744 1.91798 1.90449 1.93600 1.93978 1.89628 1.89769 1.88874 -3.00800 1.13929 -0.87020 0.01706 -3.12618 -3.13259 0.00735 0.00095 3.14088 1.02705 -1.04107 3.13440 -2.10670 2.10837 0.00065 3.10036 1.01188 -1.09025 -0.04935 -2.13783 2.04322 1.50412 -2.71615 -0.54765 -1.64394 0.41898 2.58748 3.13234 -0.00848 -0.00292 3.13944 -3.13210 0.00747 0.00316 -3.14046 0.00207 -3.13717 -3.14030 0.00365 -0.00253 3.13706 3.14108 -0.00251 -3.14039 -0.00143 -0.00113 3.13783 3.14061 0.00165 0.00101 -3.13795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.009579 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.646071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 13 13 13 14 14 14 12 6 9 9 9 13 14 6 7 8 15 16 10 17 11 18 12 19 12 20 21 22 23 24 25 26 1.8248 1.9114 1.8598 1.7099 1.3733 1.4808 1.4806 1.509 1.4195 1.4187 1.1005 1.1012 1.4117 1.0959 1.4127 1.096 1.4087 1.0937 1.408 1.0938 1.1046 1.1046 1.1013 1.1 1.106 1.1063 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 9 9 13 6 6 7 2 2 2 5 5 15 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 1 1 10 4 4 4 21 21 22 4 4 4 24 24 25 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 13 14 14 7 8 8 5 15 16 15 16 16 10 17 17 11 18 18 3 4 4 12 19 19 12 20 20 10 11 11 21 22 23 22 23 23 24 25 26 25 26 26 100.3982 118.62 121.9595 119.4195 120.6313 120.7574 118.6103 108.8996 106.4212 105.6885 113.2266 113.6829 108.4086 121.1189 119.6035 119.2775 121.1435 119.6363 119.2201 123.341 112.6321 124.0268 118.6434 120.9163 120.4401 118.6061 120.8815 120.5123 119.0386 119.0838 121.8775 110.4565 110.4349 108.9165 107.2663 109.8636 109.8915 109.1119 110.9346 111.129 108.6644 108.727 108.213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 9 9 9 6 6 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 15 16 3 4 2 3 2 3 21 22 23 21 22 23 24 25 26 24 25 26 2 15 16 2 15 16 10 17 10 17 11 18 11 18 12 19 12 19 12 20 12 20 1 11 1 11 1 10 1 -172.397 65.2272 -49.9068 0.8938 -179.1879 -179.5568 0.3609 0.0785 179.9962 58.8468 -59.646 179.59 -120.7979 120.7093 -0.0548 177.9379 58.2555 -62.1819 -2.4296 -122.112 117.4506 86.2884 -155.5418 -31.2452 -94.0651 24.1046 148.4012 179.4965 -0.4572 -0.1574 179.8889 -179.4841 0.3972 0.1693 -179.9494 0.1183 -179.7474 -179.9278 0.2065 -0.1417 179.7431 179.9765 -0.1387 -179.9393 -0.0902 -0.0729 179.7761 179.9506 0.1017 0.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6966999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.673791 0.000000 9.095291 3.015923 0.000000 9.273891 2.638267 2.642976 0.000000 4.504917 2.616842 4.596336 5.206596 0.000000 5.995405 1.823216 3.111950 4.071410 1.490490 0.000000 3.989239 3.398746 5.438145 5.927500 1.405701 2.510090 0.000000 3.989250 3.396816 5.437486 5.925620 1.405689 2.510084 2.431697 0.000000 8.395594 1.776329 1.663448 1.342943 4.097682 2.823524 4.899136 4.897646 0.000000 2.695789 4.569610 6.805349 7.144189 2.431316 3.794565 1.396493 2.809422 6.188075 0.000000 2.695791 4.568170 6.804830 7.142625 2.431316 3.794570 2.809422 1.396505 6.186895 2.443826 0.000000 1.726349 5.029623 7.370345 7.657388 2.778568 4.269057 2.403334 2.403334 6.716467 1.396743 1.396730 0.000000 10.718099 4.049202 2.988026 1.481904 6.532513 5.266811 7.265397 7.263600 2.448885 8.533199 8.531666 9.077911 0.000000 9.042862 2.903953 4.028268 1.479629 5.474280 4.667884 6.073311 6.070891 2.474393 7.112826 7.110750 7.557780 2.531455 0.000000 6.514775 2.445258 2.923404 4.287684 2.183391 1.111332 3.408014 2.705078 3.007995 4.576900 4.077936 4.817504 5.326675 5.056431 0.000000 6.514843 2.445202 2.923880 4.287622 2.183437 1.111313 2.704457 3.408592 3.008097 4.077538 4.577368 4.817571 5.326801 5.056225 1.768629 0.000000 4.850704 3.489369 5.226990 5.762114 2.167990 2.721484 1.090723 3.421070 4.764234 2.155134 3.900143 3.393668 7.017832 5.983558 3.730749 2.504312 0.000000 4.850711 3.486055 5.225793 5.758703 2.167992 2.721496 3.421082 1.090728 4.761536 3.900148 2.155139 3.393664 7.014550 5.979221 2.505587 3.731662 4.323763 0.000000 2.846246 5.368642 7.561596 7.847391 3.422779 4.674107 2.165688 3.899278 6.942153 1.089899 3.428478 2.165508 9.218933 7.763367 5.526402 4.784826 2.490997 4.990002 0.000000 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31.47389 191.62470 191.76059 217.76342 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70697 -88.09923 -88.02658 -14.05699 -9.98431 -9.96298 -9.94520 -9.93604 -9.93131 -9.92591 -9.91876 -9.91874 -9.91727 -9.91725 -9.18818 -7.70313 -7.63055 -7.01341 -7.00012 -6.99951 -5.72630 -5.72008 -5.71298 -5.65377 -5.64662 -5.64136 -0.90527 -0.83294 -0.79000 -0.75694 -0.71032 -0.69724 -0.68439 -0.65313 -0.62364 -0.59574 -0.57163 -0.53542 -0.49839 -0.46772 -0.45923 -0.44346 -0.43327 -0.42750 -0.41651 -0.39490 -0.39260 -0.38010 -0.37363 -0.36878 -0.36039 -0.35269 -0.34471 -0.32686 -0.32318 -0.30883 -0.29634 -0.28701 -0.27231 -0.24452 -0.21881 -0.21476 -0.19210 -0.17487 -0.05252 -0.05220 -0.03940 0.00474 0.02184 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97426 1.01010 1.08631 0.92509 1.78579 1.80237 1.80090 0.22818 0.22725 0.22738 0.71343 0.91980 0.90101 0.58335 0.94435 0.91550 0.74105 1.22734 0.97777 1.00766 1.08361 0.82076 1.79008 1.80382 1.80266 0.21177 0.20996 0.21009 0.59783 0.77037 0.75639 0.32676 0.71838 0.67837 0.74101 1.22741 0.97694 1.00942 1.05888 0.86844 1.80804 1.79563 1.79398 0.20974 0.21255 0.21282 0.81802 0.64757 0.62696 0.86746 0.58467 0.50248 1.15917 0.83114 0.82565 0.63863 0.95933 1.07572 1.04833 0.04780 0.21904 0.17466 1.17434 0.81397 0.75169 0.38396 0.88399 0.86614 0.85737 -0.13289 -0.04011 -0.02186 1.17427 0.81407 0.71783 0.85521 0.85324 0.91793 0.91326 0.08196 0.26679 0.24021 1.17438 0.81403 0.75513 0.53222 0.90153 0.86011 0.86031 0.05766 0.16494 0.23081 1.17438 0.81403 0.75513 0.53221 0.90550 0.86834 0.84812 0.08546 0.21749 0.15006 1.17444 0.81422 0.77635 0.57557 0.87100 0.84855 0.87280 0.17915 0.21118 0.19290 1.17435 0.81406 0.75316 0.50182 0.91274 0.87211 0.84702 0.07339 0.17009 0.09068 1.17435 0.81406 0.75315 0.50185 0.90540 0.85865 0.86782 0.03573 0.10424 0.19412 1.17438 0.81398 0.75561 0.60708 0.79857 0.90817 0.88929 -0.02380 0.10752 0.11472 1.17428 0.81439 0.73589 0.69327 0.75827 0.96448 0.95528 0.08525 0.22050 0.20921 1.17425 0.81441 0.73294 0.70835 0.96217 0.87845 0.84934 0.21047 0.16070 0.13893 0.50128 0.19659 0.50130 0.19658 0.51696 0.23481 0.51695 0.23474 0.51400 0.22960 0.51400 0.22965 0.50463 0.23203 0.50462 0.23203 0.51418 0.27978 0.51120 0.26446 0.50734 0.23615 0.50734 0.23614 -2.3642 -2.0261 2.0112 3.7067 -100.3428 -100.8982 -106.2455 11.2812 -11.9780 4.7296 2.1527 1.5972 -3.7500 11.2812 -11.9780 4.7296 -143.7068 45.8005 83.7534 0.7112 -30.4675 54.4569 15.4488 9.2755 31.0624 13.1465 -6940.6956 -566.6734 -738.0725 164.2044 -514.5376 -15.9696 88.2896 -402.2693 97.7761 -1246.4400 -1350.1946 -206.7643 66.4357 -149.7697 14.0389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6966999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.019440 0.000000 9.312448 3.142992 0.000000 9.707919 2.703816 2.727276 0.000000 4.645467 2.792623 4.676893 5.400951 0.000000 6.154412 1.911358 3.176930 4.168605 1.508977 0.000000 4.106264 3.550491 5.440789 6.071183 1.419486 2.544538 0.000000 4.106856 3.634858 5.627306 6.249511 1.418736 2.545486 2.440583 0.000000 8.743292 1.859796 1.709925 1.373338 4.248053 2.897465 4.994443 5.162213 0.000000 2.794601 4.765915 6.841509 7.357483 2.465609 3.846974 1.411725 2.828694 6.339640 0.000000 2.794652 4.830673 6.993058 7.507629 2.466130 3.848612 2.829344 1.412731 6.474833 2.462101 0.000000 1.824772 5.275149 7.490162 7.970269 2.820697 4.329652 2.425709 2.425495 6.953624 1.408717 1.408007 0.000000 11.113199 4.114499 3.041737 1.480763 6.694180 5.347255 7.358990 7.569141 2.454972 8.692655 8.873861 9.350730 0.000000 9.556366 2.909371 4.103986 1.480569 5.681592 4.740874 6.260683 6.407112 2.496136 7.391834 7.518330 7.935283 2.557055 0.000000 6.664256 2.460437 3.051593 4.348729 2.190435 1.100526 3.445617 2.716492 3.063715 4.629840 4.112330 4.868775 5.398674 5.055212 0.000000 6.669929 2.450365 2.785607 4.226240 2.196504 1.101217 2.748801 3.429784 2.906578 4.134899 4.620644 4.874844 5.231938 5.005442 1.785851 0.000000 4.964169 3.574671 5.145407 5.800909 2.180107 2.751499 1.095899 3.435620 4.765503 2.169599 3.925236 3.418434 6.999090 6.068290 3.775444 2.556996 0.000000 4.964596 3.723877 5.491839 6.130046 2.179890 2.753999 3.436078 1.096024 5.074993 3.924709 2.169981 3.417935 7.388489 6.335892 2.502088 3.746122 4.344835 0.000000 2.922339 5.545569 7.554036 8.023798 3.459349 4.728502 2.185364 3.922381 7.058773 1.093726 3.449397 2.177595 9.331345 8.019209 5.586473 4.849369 2.509669 5.018381 0.000000 2.924041 5.642714 7.794127 8.264654 3.459439 4.729983 3.923068 2.185928 7.271159 3.450034 1.093755 2.177749 9.626664 8.223243 4.817722 5.569287 5.018949 2.509223 4.347617 0.000000 11.319316 4.485724 2.935227 2.134478 6.873128 5.503795 7.394431 7.893813 2.758126 8.759752 9.189874 9.549908 1.104565 3.290912 5.645133 5.165670 6.892010 7.817176 9.314901 10.018865 0.000000 11.445416 4.493443 2.941082 2.134253 6.924191 5.504529 7.747554 7.684482 2.763237 9.098055 9.044983 9.654955 1.104625 3.290185 5.333216 5.435872 7.480054 7.364491 9.817909 9.729730 1.778922 0.000000 11.785914 4.805968 4.136134 2.112562 7.510161 6.242366 8.134662 8.344932 3.358386 9.420108 9.604886 10.066702 1.101314 2.576997 6.335901 6.192816 7.773673 8.162055 10.029209 10.332906 1.805444 1.805801 0.000000 10.592385 4.007264 4.839679 2.113913 6.781524 5.820135 7.338745 7.485796 3.383997 8.454399 8.584451 9.001408 2.580731 1.100023 6.088092 6.040659 7.107706 7.377011 9.048773 9.261444 3.367690 3.343385 2.127562 0.000000 9.127480 2.769599 4.452838 2.141367 5.417216 4.604097 6.147906 5.915911 2.816397 7.191380 6.993304 7.546444 3.305034 1.105988 4.805758 5.101640 6.150908 5.733042 7.910466 7.589416 4.167554 3.774934 3.369319 1.792192 0.000000 9.045349 2.828975 4.473057 2.144001 5.426322 4.669787 5.769978 6.261125 2.844810 6.833137 7.257158 7.488897 3.278777 1.106268 5.210756 4.871241 5.488074 6.376112 7.348403 8.033341 3.742394 4.154269 3.324121 1.793122 1.792166 0.000000 1.4567592 0.1573067 0.1502738 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 34780 LenC2= 6112 LenP2D= 18938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.04D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1698.11222853246 -1698.16287714553 -0.050648613069 -1698.29738739664 -0.134510251109 -1698.29149228891 0.005895107734 -1698.32687827196 -0.035385983057 -1698.33641169536 -0.009533423396 -1698.33660843266 -0.000196737300 -1698.33662605301 -0.000017620356 -1698.33663079456 -0.000004741546 -1698.33665067621 -0.000019881654 -1698.33665075028 -0.000000074064 -1698.33665074271 0.000000007572 -1698.33665098987 -0.000000247168 -1698.33665101227 -0.000000022394 -1698.33665101321 -0.000000000939 -1698.33665101324 -0.000000000034 -1698.33665101326 -0.000000000021 -1698.33665101329 -0.000000000026 -1698.33665101 18 1.693423750168e+03 -6.276440326218e+03 1.753074585513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.30138081e-01 -7.97146543e-01 7.91260839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.042659541 -0.008509653 0.014615244 0.006323164 -0.020754479 0.024285621 -0.006430391 0.024587505 -0.028561988 -0.029043326 -0.022232906 0.021697827 0.003272476 0.005549140 -0.005878419 0.000474504 0.018644583 -0.021089131 -0.002597637 -0.002427972 -0.003698893 -0.003200082 0.003625074 0.001664198 -0.001839936 0.002908414 -0.003500958 0.001959598 -0.006190033 -0.004431050 0.000743414 0.005322299 0.005756118 -0.020615116 0.004001770 -0.007024254 -0.002430566 0.006293044 -0.007448816 0.003605778 -0.003666329 0.004555573 -0.000324822 -0.006093454 0.002961587 -0.000692255 -0.002216777 0.006349249 -0.001833082 -0.001331122 -0.002460531 -0.002237567 0.002366866 0.000820618 0.002241785 -0.001802266 -0.000645274 0.001930642 0.001146057 0.001958813 0.001501543 0.001273638 0.001938537 0.001818195 -0.001890202 -0.000822909 0.003521376 -0.002561364 0.003315571 -0.000647394 0.002896177 -0.003356983 0.001006565 -0.000199340 -0.001135168 0.000833591 0.001261330 0.000135417 0.042659541 0.010343989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1698.35139688825 -1698.35148032521 -0.000083436961 -1698.35148047073 -0.000000145521 -1698.35149042616 -0.000009955430 -1698.35149030153 0.000000124634 -1698.35149056672 -0.000000265190 -1698.35149081848 -0.000000251763 -1698.35149083647 -0.000000017983 -1698.35149083705 -0.000000000586 -1698.35149083724 -0.000000000191 -1698.35149083727 -0.000000000032 -1698.35149083725 0.000000000023 -1698.35149084 12 1.692636143695e+03 -6.220544464137e+03 1.725595307602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97456 1.01045 1.08767 0.92830 1.78357 1.80228 1.80169 0.22883 0.22756 0.22769 0.67891 0.91499 0.90672 0.59964 0.96222 0.95468 0.74109 1.22728 0.97852 1.00755 1.08429 0.85453 1.78933 1.80338 1.80145 0.21232 0.21046 0.21076 0.58145 0.75826 0.73365 0.37623 0.75197 0.69768 0.74103 1.22737 0.97742 1.00931 1.06385 0.87844 1.80786 1.79559 1.79256 0.20991 0.21258 0.21302 0.81328 0.64588 0.60866 0.89025 0.61800 0.48742 1.15921 0.83114 0.82627 0.65294 0.95705 1.07558 1.03209 0.06273 0.24136 0.16516 1.17439 0.81402 0.75295 0.39400 0.88108 0.86136 0.84303 -0.15627 -0.05585 -0.00135 1.17435 0.81406 0.71941 0.86195 0.84061 0.89927 0.90551 0.08167 0.25846 0.24405 1.17441 0.81404 0.75511 0.55131 0.90131 0.85796 0.84566 0.06759 0.16110 0.22776 1.17441 0.81406 0.75532 0.54758 0.90254 0.86849 0.83397 0.08464 0.21792 0.16962 1.17463 0.81422 0.77235 0.60801 0.83047 0.81559 0.85151 0.17186 0.20928 0.18565 1.17438 0.81409 0.75430 0.51476 0.90818 0.87184 0.83634 0.04524 0.16888 0.11901 1.17438 0.81409 0.75407 0.51550 0.90575 0.85723 0.85329 0.03848 0.10369 0.19073 1.17452 0.81399 0.75237 0.64392 0.75393 0.89746 0.87645 -0.01993 0.08758 0.12022 1.17428 0.81438 0.73781 0.69228 0.76481 0.96755 0.94692 0.09025 0.21817 0.19681 1.17426 0.81440 0.73467 0.70587 0.96590 0.88620 0.83662 0.20767 0.16350 0.12855 0.50723 0.19597 0.50309 0.19253 0.51412 0.23937 0.51444 0.24162 0.51135 0.23228 0.51135 0.23216 0.50633 0.22903 0.50631 0.22910 0.51371 0.28448 0.51242 0.26691 0.50733 0.23315 0.50748 0.23373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S N C C C C C C C C C C H H H H H H H H H H H H -0.057630 0.179796 0.007561 -0.003536 0.492635 -0.799325 -0.356255 -0.368544 -0.433575 -0.207027 -0.207208 -0.100509 -0.603259 -0.617639 0.296806 0.304386 0.246511 0.243940 0.256365 0.256490 0.264640 0.264588 0.201806 0.220676 0.259515 0.258790 0.00000 -1.17852668e+00 -7.26754591e-01 7.77779232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9955 -1.8472 1.9769 4.0365 -100.7725 -100.6926 -106.9760 11.9610 -10.8716 4.9616 2.0412 2.1211 -4.1623 11.9610 -10.8716 4.9616 -190.8944 47.9244 87.8845 -4.0342 -29.1231 54.3321 10.1396 9.5561 32.2131 15.4255 -7568.4691 -572.4154 -720.3284 154.8088 -447.4281 -58.9527 81.5304 -358.7255 87.0548 -1333.2430 -1435.8673 -203.1278 66.7162 -132.6391 -2.3285 0 -1698.3514908 3.247E-9 4.165E-5 1.5175984,1.5769707,-3.0945691,8.8927101,-8.0827435,3.6888509 C01 [X(C10H12Cl1N1S2)] -1.1785267 -0.7267546 0.7777792 @ 0.000096200 -0.000018226 0.000012607 0.000039155 0.000073268 -0.000076372 0.000010865 -0.000020664 0.000038874 0.000044576 0.000078612 -0.000024802 0.000040418 -0.000023084 -0.000015746 -0.000105910 -0.000078427 0.000097325 -0.000042913 0.000040761 -0.000005752 -0.000021406 -0.000006737 -0.000001542 -0.000017882 0.000006490 0.000020619 0.000099444 -0.000017005 0.000013071 0.000067339 -0.000001193 0.000027341 -0.000203499 0.000029254 -0.000064131 -0.000001559 -0.000029962 0.000002427 -0.000000845 -0.000030901 -0.000012860 -0.000000331 0.000013724 -0.000013217 0.000021440 0.000018385 -0.000007995 -0.000004078 0.000012155 -0.000000542 -0.000002565 -0.000013091 0.000002203 -0.000010870 0.000017488 -0.000004047 -0.000002837 -0.000017120 -0.000008420 -0.000006713 -0.000001438 -0.000002211 0.000000027 0.000001927 0.000008984 -0.000000763 0.000002056 -0.000000329 0.000009554 -0.000000577 0.000022336 0.000000793 -0.000016630 -0.000003214 -0.000007640 -0.000019067 -0.000004608 233.6966999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000239513 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.6966999999999 0 1 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20012.inp" -scrdir="/scratch/" chk=000239513-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 000239513 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 35 32 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000051 0.095185 0.033802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.871087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.9615196954 188 420 188 64 64 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6966999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.019441 0.000000 9.312448 3.142992 0.000000 9.707919 2.703816 2.727275 0.000000 4.645467 2.792624 4.676894 5.400951 0.000000 6.154413 1.911359 3.176930 4.168605 1.508978 0.000000 4.106264 3.550490 5.440789 6.071183 1.419486 2.544538 0.000000 4.106856 3.634859 5.627307 6.249511 1.418736 2.545486 2.440582 0.000000 8.743293 1.859796 1.709925 1.373337 4.248053 2.897466 4.994443 5.162214 0.000000 2.794601 4.765915 6.841509 7.357483 2.465609 3.846974 1.411725 2.828694 6.339640 0.000000 2.794653 4.830674 6.993058 7.507629 2.466129 3.848612 2.829344 1.412730 6.474833 2.462101 0.000000 1.824772 5.275149 7.490162 7.970269 2.820697 4.329652 2.425709 2.425495 6.953625 1.408716 1.408008 0.000000 11.113199 4.114498 3.041736 1.480763 6.694180 5.347255 7.358989 7.569141 2.454971 8.692654 8.873861 9.350729 0.000000 9.556366 2.909370 4.103985 1.480569 5.681592 4.740873 6.260683 6.407112 2.496135 7.391833 7.518330 7.935283 2.557055 0.000000 6.664256 2.460438 3.051594 4.348729 2.190435 1.100526 3.445617 2.716493 3.063716 4.629840 4.112329 4.868775 5.398674 5.055212 0.000000 6.669930 2.450365 2.785607 4.226240 2.196504 1.101217 2.748801 3.429784 2.906578 4.134900 4.620644 4.874844 5.231937 5.005441 1.785851 0.000000 4.964171 3.574671 5.145407 5.800909 2.180108 2.751500 1.095900 3.435621 4.765503 2.169600 3.925237 3.418434 6.999089 6.068290 3.775444 2.556996 0.000000 4.964596 3.723877 5.491839 6.130046 2.179890 2.753999 3.436078 1.096024 5.074993 3.924709 2.169980 3.417935 7.388489 6.335891 2.502087 3.746122 4.344835 0.000000 2.922340 5.545568 7.554036 8.023798 3.459349 4.728502 2.185364 3.922381 7.058773 1.093726 3.449397 2.177595 9.331344 8.019208 5.586473 4.849369 2.509669 5.018381 0.000000 2.924041 5.642715 7.794128 8.264655 3.459438 4.729984 3.923068 2.185928 7.271160 3.450035 1.093755 2.177750 9.626664 8.223243 4.817723 5.569287 5.018949 2.509223 4.347617 0.000000 11.319316 4.485724 2.935227 2.134478 6.873129 5.503795 7.394431 7.893814 2.758126 8.759753 9.189874 9.549909 1.104565 3.290912 5.645134 5.165670 6.892009 7.817176 9.314901 10.018866 0.000000 11.445416 4.493443 2.941081 2.134253 6.924191 5.504529 7.747554 7.684483 2.763237 9.098056 9.044983 9.654955 1.104626 3.290185 5.333216 5.435872 7.480054 7.364491 9.817909 9.729730 1.778922 0.000000 11.785915 4.805968 4.136133 2.112562 7.510161 6.242366 8.134662 8.344932 3.358385 9.420108 9.604886 10.066702 1.101314 2.576998 6.335901 6.192815 7.773672 8.162055 10.029208 10.332906 1.805444 1.805801 0.000000 10.592386 4.007263 4.839678 2.113912 6.781524 5.820135 7.338744 7.485796 3.383996 8.454399 8.584451 9.001408 2.580731 1.100024 6.088092 6.040659 7.107706 7.377011 9.048773 9.261445 3.367690 3.343385 2.127562 0.000000 9.127480 2.769599 4.452838 2.141368 5.417217 4.604098 6.147906 5.915912 2.816397 7.191380 6.993304 7.546444 3.305035 1.105988 4.805759 5.101640 6.150908 5.733042 7.910466 7.589416 4.167555 3.774934 3.369319 1.792192 0.000000 9.045350 2.828975 4.473056 2.144002 5.426322 4.669787 5.769978 6.261125 2.844810 6.833137 7.257158 7.488897 3.278778 1.106268 5.210756 4.871241 5.488073 6.376112 7.348402 8.033342 3.742394 4.154269 3.324121 1.793123 1.792166 0.000000 C10H12ClNS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6966999999999 AuxInfo=1/0/N:13,14,7,8,10,11,6,5,12,9,1,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26ClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s2s3s4;s7;s8;s1s10s11;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4567595 0.1573067 0.1502738 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= 7260 NPrTT= 34780 LenC2= 6112 LenP2D= 18938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.04D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1698.13673374061 -1698.16391475887 -0.027181018258 -1698.28915807807 -0.125243319196 -1698.27592115482 0.013236923250 -1698.33698693082 -0.061065776003 -1698.35077887027 -0.013791939449 -1698.35134782891 -0.000568958638 -1698.35140813667 -0.000060307763 -1698.35141856838 -0.000010431704 -1698.35147525351 -0.000056685133 -1698.35147478371 0.000000469798 -1698.35147538266 -0.000000598943 -1698.35147570181 -0.000000319154 -1698.35147575335 -0.000000051542 -1698.35147575686 -0.000000003510 -1698.35147575699 -0.000000000130 -1698.35147575701 -0.000000000024 -1698.35147575702 -0.000000000005 -1698.35147576 18 1.692636337764e+03 -6.220545046806e+03 1.725595713589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.80D-15 1.23D-09 XBig12= 4.36D+02 1.17D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.80D-15 1.23D-09 XBig12= 1.62D+02 2.91D+00. 78 vectors produced by pass 2 Test12= 9.80D-15 1.23D-09 XBig12= 1.15D+00 1.22D-01. 78 vectors produced by pass 3 Test12= 9.80D-15 1.23D-09 XBig12= 7.10D-04 3.36D-03. 59 vectors produced by pass 4 Test12= 9.80D-15 1.23D-09 XBig12= 1.10D-07 3.40D-05. 10 vectors produced by pass 5 Test12= 9.80D-15 1.23D-09 XBig12= 1.88D-11 6.79D-07. 3 vectors produced by pass 6 Test12= 9.80D-15 1.23D-09 XBig12= 3.44D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.720 -11.221 129.902 -2.483 0.035 113.251 405.547 -41.897 288.507 -6.173 3.026 219.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1110.900S Sun Feb 4 19:07:14 2018 -100.70487 -88.10036 -88.03591 -14.06085 -9.99516 -9.97279 -9.94719 -9.93796 -9.93599 -9.93387 -9.92632 -9.92620 -9.92427 -9.92390 -9.18389 -7.70124 -7.63789 -7.00962 -6.99597 -6.99558 -5.72430 -5.71925 -5.71125 -5.66154 -5.65395 -5.64901 -0.89759 -0.81495 -0.77385 -0.73993 -0.70331 -0.69560 -0.68463 -0.65184 -0.61934 -0.59465 -0.56994 -0.53551 -0.49818 -0.46420 -0.45196 -0.43979 -0.43261 -0.42421 -0.41689 -0.39485 -0.39018 -0.37658 -0.37542 -0.37009 -0.35883 -0.35552 -0.34130 -0.32743 -0.32236 -0.30306 -0.29643 -0.28257 -0.27070 -0.24475 -0.22324 -0.21447 -0.19474 -0.18035 -0.06248 -0.05806 -0.05051 -0.01735 -0.01230 0.02108 0.06085 0.07280 0.08210 0.08644 0.09868 0.11704 0.12453 0.12720 0.13646 0.13878 0.14864 0.15148 0.15379 0.15852 0.16183 0.18030 0.19914 0.20133 0.21281 0.21842 0.23736 0.25884 0.26379 0.28080 0.28348 0.28740 0.29489 0.29876 0.31472 0.31938 0.32062 0.32256 0.32637 0.34604 0.35079 0.35612 0.36272 0.36959 0.38613 0.38996 0.39686 0.41104 0.42132 0.42440 0.44861 0.45921 0.48424 0.49192 0.50901 0.51139 0.55677 0.58501 0.60112 0.60456 0.60881 0.61524 0.62934 0.63605 0.64717 0.68140 0.69114 0.70161 0.70226 0.72547 0.74189 0.77496 0.78570 0.81992 0.83374 0.84529 0.89246 0.90029 0.92673 0.94889 0.96137 1.01365 1.02536 1.03141 1.03883 1.04456 1.06408 1.08169 1.11514 1.12285 1.15437 1.17282 1.18730 1.20071 1.30694 1.32968 1.40468 1.44313 5.13000 5.14761 5.15309 5.19937 5.24455 5.29738 5.87296 5.90363 5.90826 7.36171 7.45881 8.80007 22.28892 22.39588 22.49120 22.50968 22.55063 22.55400 22.59563 22.65080 22.66990 22.76225 31.46465 191.59978 191.70762 217.70067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S N C C C C C C C C C C H H H H H H H H H H H H -0.057604 0.179850 0.007589 -0.003472 0.492541 -0.799283 -0.356167 -0.368550 -0.433682 -0.207009 -0.207174 -0.100574 -0.603294 -0.617626 0.296782 0.304376 0.246481 0.243951 0.256343 0.256490 0.264652 0.264596 0.201813 0.220693 0.259497 0.258779 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 Cl S S N C C C C C C C C C C -0.057604 0.179850 0.007589 -0.003472 0.492541 -0.198125 -0.109686 -0.124599 -0.433682 0.049334 0.049316 -0.100574 0.127767 0.121344 0.00000 1.11781645e+00 1.12580390e+00 6.52570302e-02 2.59720458e+02 -1.12210476e+01 1.29901728e+02 -2.48270494e+00 3.47087124e-02 1.13250898e+02 -4.8724 -1.5006 -0.0022 0.0004 0.0010 2.9925 8.6177 26.1272 35.4208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1761 26.0868 35.3905 40.1272 68.1273 73.9487 113.3052 120.3518 146.0097 229.7144 234.2392 238.2931 296.4016 324.6888 349.4213 375.8121 407.7705 410.4920 433.6135 497.4546 534.2534 556.0122 625.9768 630.7720 652.5801 728.2161 802.2910 829.6922 839.0908 845.5131 887.8995 953.1326 955.0400 966.6963 1000.7833 1044.7860 1071.6360 1091.9045 1093.2836 1119.4666 1130.4732 1139.2770 1184.3052 1216.7894 1243.8965 1251.9832 1295.9438 1369.0344 1376.9419 1395.1233 1423.6720 1442.0512 1442.2998 1464.5086 1466.0462 1475.4408 1477.7948 1501.2514 1585.9838 1600.4672 2975.9089 2989.1449 3043.0092 3053.4359 3071.2693 3111.0075 3118.8625 3122.6959 3137.2886 3139.3077 3170.3775 3173.8508 6.0385 3.0697 2.8053 1.9828 2.7508 1.5907 7.8787 1.8453 9.8942 4.5500 3.8695 3.6035 6.3519 7.0848 2.6927 7.9310 3.0184 6.2198 3.9792 3.4446 9.2230 4.2232 6.8449 6.0200 5.6459 3.3113 4.1733 1.2469 2.0598 3.3680 1.5423 1.4305 4.4187 1.3738 4.2462 1.6190 2.7613 1.2400 1.2695 1.3457 1.0961 1.6810 1.1198 2.0498 1.5362 3.8754 1.2671 3.1054 7.1295 2.9053 1.1260 1.0419 1.1081 1.2022 1.0606 1.0649 2.4506 1.2331 7.4386 6.2861 1.0353 1.0341 1.0581 1.1012 1.1012 1.1014 1.1080 1.0983 1.0900 1.0899 1.0954 1.0964 0.0002 0.0012 0.0021 0.0019 0.0075 0.0051 0.0596 0.0157 0.1243 0.1415 0.1251 0.1206 0.3288 0.4401 0.1937 0.6600 0.2957 0.6175 0.4408 0.5022 1.5510 0.7692 1.5803 1.4112 1.4166 1.0346 1.5827 0.5057 0.8545 1.4186 0.7164 0.7657 2.3746 0.7564 2.5057 1.0413 1.8683 0.8710 0.8940 0.9936 0.8253 1.2855 0.9254 1.7881 1.4004 3.5790 1.2538 3.4292 7.9642 3.3317 1.3446 1.2765 1.3581 1.5192 1.3430 1.3659 3.1532 1.6374 11.0240 9.4869 5.4022 5.4439 5.7730 6.0492 6.1202 6.2805 6.3503 6.3098 6.3210 6.3287 6.4872 6.5073 0.2126 1.0510 0.5100 0.3507 3.2432 2.9331 2.0053 0.0130 1.4444 0.8789 2.9740 3.2782 2.6861 1.7758 0.9294 3.3793 3.7833 35.4717 7.8812 24.4910 0.0491 8.7659 0.1249 1.8059 22.3565 13.4033 32.8259 0.0432 45.2242 37.4820 1.8694 12.4994 193.0650 0.1137 33.7734 14.6043 44.8758 0.8851 5.9843 2.0342 4.3698 22.5656 0.4833 0.3560 24.7073 48.2422 0.2361 128.3483 0.2670 5.6821 9.6389 4.7851 16.2075 9.6136 23.2122 11.0317 72.2248 184.9550 1.2573 16.3171 27.6457 46.5906 4.1236 16.2171 20.0778 4.4877 2.7557 42.9989 7.1589 8.7491 6.5403 0.6385 17 16 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.16 -0.01 0.00 -0.19 0.02 0.00 0.13 0.01 0.00 0.08 0.00 -0.01 -0.16 0.00 -0.01 -0.26 -0.09 -0.01 -0.12 0.08 0.00 -0.11 0.01 0.00 0.02 -0.10 0.00 -0.02 0.08 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.26 -0.01 0.00 -0.01 0.06 -0.08 -0.32 -0.04 0.05 -0.33 -0.16 -0.01 -0.16 0.15 0.00 -0.14 -0.16 0.00 0.01 0.15 0.01 0.03 0.12 -0.07 0.32 -0.06 0.07 0.34 0.02 0.01 0.26 -0.02 0.01 -0.01 -0.05 0.05 -0.05 0.02 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.10 -0.01 0.00 -0.08 0.00 0.00 0.00 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