Gaussian 09 GINC-KIMIK2069 CBGUSER 000230262 EM64L-G09RevD.01 4-Jan-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 269.1496999999999 0 1 AuxInfo=1/0/N:14,15,9,12,8,7,6,13,11,10,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s3s4s5;s1s8;s9;s2s11s12;s5;s5;s7;s7;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26487.inp" -scrdir="/scratch/" chk=000230262.chk nprocshared=4 mem=3GB #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 000230262 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 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 34.9688527 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 3 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 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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 12 14 14 14 15 15 15 11 13 7 10 10 10 14 15 7 8 9 16 17 11 18 12 19 13 13 20 21 22 23 24 25 26 1.7147 1.7134 1.8221 1.7776 1.6627 1.3427 1.4819 1.4796 1.4903 1.4046 1.4064 1.1122 1.1118 1.3959 1.0919 1.396 1.0912 1.4 1.3981 1.0913 1.1092 1.1092 1.0994 1.1027 1.1076 1.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 14 7 7 8 3 3 3 6 6 16 6 6 11 6 6 12 3 3 4 1 1 8 9 9 13 2 2 11 5 5 5 21 21 22 5 5 5 24 24 25 3 5 5 5 6 6 6 7 7 7 7 7 7 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 15 15 15 10 14 15 15 8 9 9 6 16 17 16 17 17 11 18 18 12 19 19 4 5 5 8 13 13 13 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 103.1723 120.095 122.4219 117.4831 119.9832 120.1894 119.8274 104.005 110.6039 110.4985 113.2516 113.2912 105.3066 119.3705 120.6104 120.019 120.5452 119.9023 119.5525 122.3995 114.7419 122.8587 119.5351 119.8593 120.6056 119.4248 120.5186 120.0566 120.0545 119.7191 120.2265 110.6122 110.6229 111.4496 106.8186 108.5977 108.5942 111.3094 111.1532 111.151 107.354 107.3183 108.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 1 1 8 8 9 9 20 20 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 16 17 4 5 3 4 3 4 21 22 23 21 22 23 24 25 26 24 25 26 3 16 17 3 16 17 11 18 11 18 12 19 12 19 1 13 1 13 13 20 13 20 2 12 2 12 2 11 2 11 178.2018 56.3019 -59.9066 -0.7754 179.2529 179.9376 -0.0339 -0.114 179.9145 59.1966 -58.9574 -179.8818 -120.7543 121.0917 0.1673 -179.6699 60.7114 -60.0976 0.2798 -119.339 119.8521 88.8126 -151.0606 -31.2075 -91.2185 28.9083 148.7614 179.8822 -0.2426 -0.0869 179.7883 -179.8534 0.2603 0.1156 -179.7707 -179.9837 0.0189 0.1404 -179.8571 -0.0744 179.9245 179.8123 -0.1888 0.0331 -179.9754 -179.9695 0.0221 179.9972 0.0056 -0.0017 -179.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 39125 LenC2= 6808 LenP2D= 20745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00546 0.00615 0.00752 0.00941 0.01102 0.01565 0.02024 0.02070 0.02083 0.02100 0.02106 0.02114 0.02121 0.02129 0.02442 0.02843 0.05611 0.06341 0.07186 0.07337 0.07381 0.07389 0.10598 0.13608 0.15662 0.15876 0.16000 0.16000 0.16001 0.16010 0.16062 0.16148 0.16186 0.16535 0.18882 0.22634 0.23365 0.24126 0.24650 0.24992 0.25000 0.25009 0.25170 0.25750 0.26259 0.27422 0.29319 0.32368 0.32403 0.32686 0.32697 0.32839 0.32861 0.33394 0.33505 0.33881 0.34245 0.34370 0.34620 0.34683 0.34694 0.34941 0.40263 0.41729 0.42141 0.44869 0.45780 0.45858 0.46605 0.48253 0.60827 RFO step: Lambda=-3.05315985D-07. 1 2 3 0.00354691 0.00000589 0.00000000 0.00000250 0.00000022 0.00000022 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 3.42424 3.42075 3.60695 3.51697 3.22904 2.59358 2.79864 2.79848 2.85177 2.67839 2.68072 2.08029 2.07985 2.66232 2.06840 2.66413 2.06947 2.66674 2.66604 2.06675 2.08731 2.08740 2.08100 2.07856 2.09034 2.09009 1.74794 2.07011 2.12878 2.08429 2.10058 2.10935 2.07324 1.89694 1.85344 1.85743 1.97711 1.97962 1.89135 2.10219 2.09967 2.08133 2.10827 2.09019 2.08472 2.15098 1.96463 2.16757 2.06907 2.11471 2.09940 2.09217 2.10922 2.08178 2.11946 2.07264 2.09109 1.92747 1.92746 1.90097 1.87284 1.91776 1.91734 1.90448 1.93865 1.93725 1.89647 1.89648 1.88961 3.07837 0.94580 -1.06691 -0.01699 3.12382 3.13702 -0.00536 -0.00420 3.13661 1.03325 -1.03548 3.14074 -2.10872 2.10575 -0.00122 -3.13006 1.06277 -1.04056 0.01191 -2.07844 2.10142 1.55988 -2.66770 -0.50224 -1.58484 0.47076 2.63622 3.13595 -0.00632 -0.00258 3.13833 -3.13516 0.00618 0.00336 -3.13850 -3.13904 0.00070 0.00323 -3.14022 -0.00224 3.13764 3.13961 -0.00370 0.00043 3.14015 -3.13926 0.00046 3.14008 0.00031 0.00017 -3.13960 -0.00003 -0.00004 0.00001 0.00008 0.00017 0.00019 0.00000 -0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00007 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00009 -0.00006 0.00005 -0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 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 0.00008 0.00008 -0.00003 -0.00002 -0.00009 -0.00008 0.00000 0.00008 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00011 0.00006 0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00004 0.00006 -0.00010 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00006 0.00006 0.00003 -0.00010 -0.00003 -0.00002 0.00051 0.00047 0.00047 0.00200 0.00253 -0.00033 0.00021 -0.00027 0.00027 0.00017 0.00015 0.00015 0.00011 0.00009 0.00009 -0.00016 -0.00011 -0.00015 -0.00010 -0.00005 -0.00009 -0.00030 -0.00025 -0.00026 -0.00029 -0.00023 -0.00024 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00055 -0.00062 0.00054 0.00035 0.00014 0.00022 0.00001 -0.00022 -0.00002 -0.00012 0.00014 0.00000 -0.00004 0.00005 0.00008 -0.00011 0.00001 0.00021 0.00006 0.00007 -0.00004 -0.00003 0.00007 0.00002 -0.00001 -0.00002 0.00016 0.00014 -0.00001 -0.00013 0.00000 0.00008 -0.00009 -0.00006 -0.00042 -0.00002 0.00021 0.00011 0.00011 0.00023 -0.00004 -0.00018 -0.00010 0.00006 0.00003 -0.00006 -0.00015 0.00022 0.00016 -0.00003 -0.00013 0.00024 -0.00007 -0.00017 -0.00002 0.00018 -0.00016 -0.00008 0.00004 -0.00004 -0.00004 0.00009 0.00004 -0.00020 -0.00003 -0.00016 0.00025 0.00014 0.00002 -0.00263 -0.00261 -0.00254 -0.00232 0.00027 -0.00150 0.00111 -0.00088 0.00173 -0.00042 -0.00034 -0.00039 -0.00102 -0.00094 -0.00099 0.00112 0.00095 0.00106 0.00174 0.00158 0.00168 0.00249 0.00206 0.00248 0.00259 0.00216 0.00258 0.00018 0.00022 0.00008 0.00012 -0.00020 -0.00018 -0.00010 -0.00009 -0.00006 -0.00001 -0.00011 -0.00005 0.00005 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00004 -0.00005 0.00001 0.00003 0.00004 0.00006 -0.00047 -0.00054 0.00051 0.00032 0.00005 0.00013 0.00002 -0.00014 -0.00004 -0.00008 0.00010 0.00001 -0.00004 0.00005 0.00006 -0.00009 0.00001 0.00017 0.00006 0.00005 -0.00003 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00014 0.00003 0.00006 -0.00009 0.00002 0.00006 -0.00007 -0.00008 -0.00037 -0.00003 0.00023 0.00010 0.00010 0.00019 -0.00004 -0.00015 -0.00007 0.00004 0.00004 -0.00002 -0.00010 0.00012 0.00013 -0.00002 -0.00011 0.00020 -0.00007 -0.00013 -0.00001 0.00015 -0.00013 -0.00009 0.00007 -0.00002 -0.00004 0.00007 0.00001 -0.00014 0.00003 -0.00013 0.00015 0.00010 0.00000 -0.00213 -0.00214 -0.00207 -0.00032 0.00280 -0.00183 0.00133 -0.00115 0.00201 -0.00025 -0.00019 -0.00024 -0.00091 -0.00085 -0.00090 0.00096 0.00084 0.00092 0.00164 0.00153 0.00160 0.00219 0.00181 0.00222 0.00230 0.00192 0.00233 0.00017 0.00020 0.00006 0.00009 -0.00019 -0.00015 -0.00008 -0.00004 -0.00005 0.00000 -0.00009 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00004 3.42376 3.42021 3.60746 3.51730 3.22909 2.59371 2.79865 2.79835 2.85172 2.67830 2.68082 2.08029 2.07982 2.66237 2.06845 2.66404 2.06948 2.66691 2.66610 2.06680 2.08728 2.08738 2.08104 2.07857 2.09033 2.09008 1.74807 2.07015 2.12883 2.08420 2.10060 2.10941 2.07317 1.89686 1.85307 1.85740 1.97735 1.97972 1.89145 2.10237 2.09964 2.08118 2.10819 2.09023 2.08476 2.15096 1.96453 2.16769 2.06920 2.11469 2.09930 2.09237 2.10916 2.08165 2.11944 2.07278 2.09096 1.92738 1.92752 1.90095 1.87281 1.91783 1.91734 1.90435 1.93868 1.93712 1.89661 1.89659 1.88961 3.07624 0.94365 -1.06898 -0.01731 3.12662 3.13519 -0.00404 -0.00535 3.13861 1.03300 -1.03567 3.14051 -2.10963 2.10489 -0.00211 -3.12911 1.06361 -1.03964 0.01355 -2.07692 2.10302 1.56207 -2.66589 -0.50003 -1.58254 0.47269 2.63855 3.13612 -0.00612 -0.00252 3.13843 -3.13535 0.00602 0.00328 -3.13854 -3.13910 0.00071 0.00313 -3.14025 -0.00220 3.13766 3.13961 -0.00371 0.00045 3.14017 -3.13930 0.00042 3.14009 0.00032 0.00021 -3.13956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000034 0.008884 0.003547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.833098e-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 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 12 14 14 14 15 15 15 11 13 7 10 10 10 14 15 7 8 9 16 17 11 18 12 19 13 13 20 21 22 23 24 25 26 1.812 1.8102 1.9087 1.8611 1.7087 1.3725 1.481 1.4809 1.5091 1.4173 1.4186 1.1008 1.1006 1.4088 1.0945 1.4098 1.0951 1.4112 1.4108 1.0937 1.1046 1.1046 1.1012 1.0999 1.1062 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 10 10 14 7 7 8 3 3 3 6 6 16 6 6 11 6 6 12 3 3 4 1 1 8 9 9 13 2 2 11 5 5 5 21 21 22 5 5 5 24 24 25 3 5 5 5 6 6 6 7 7 7 7 7 7 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 15 15 15 10 14 15 15 8 9 9 6 16 17 16 17 17 11 18 18 12 19 19 4 5 5 8 13 13 13 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 100.1493 118.6088 121.97 119.4212 120.3546 120.857 118.7881 108.6868 106.1944 106.4231 113.2803 113.4236 108.3664 120.4464 120.3024 119.2512 120.7948 119.7593 119.4459 123.2422 112.5651 124.1927 118.549 121.1639 120.287 119.8728 120.8497 119.2775 121.4359 118.7534 119.8106 110.4357 110.4351 108.9176 107.3061 109.8796 109.8553 109.1188 111.0763 110.9961 108.6596 108.6605 108.2669 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 7 7 14 14 15 15 10 10 10 15 15 15 10 10 10 14 14 14 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 18 18 6 6 19 19 1 1 8 8 9 9 20 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 16 17 4 5 3 4 3 4 21 22 23 21 22 23 24 25 26 24 25 26 3 16 17 3 16 17 11 18 11 18 12 19 12 19 1 13 1 13 13 20 13 20 2 12 2 12 2 11 2 176.3777 54.1902 -61.1297 -0.9736 178.9818 179.7378 -0.3073 -0.2405 179.7144 59.2006 -59.3285 179.9513 -120.8205 120.6504 -0.0699 -179.3395 60.8921 -59.6195 0.6824 -119.086 120.4024 89.3745 -152.8481 -28.7765 -90.8048 26.9726 151.0443 179.6767 -0.3624 -0.1477 179.8132 -179.6312 0.3538 0.1923 -179.8227 -179.8539 0.0402 0.1848 -179.9211 -0.1285 179.7733 179.8864 -0.2118 0.0248 179.9175 -179.8665 0.0262 179.9131 0.0175 0.0098 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 269.1496999999999 AuxInfo=1/0/N:14,15,9,12,8,7,6,13,11,10,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s3s4s5;s1s8;s9;s2s11s12;s5;s5;s7;s7;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111793 0.000000 5.836154 6.682784 0.000000 8.042169 9.094760 3.015199 0.000000 8.269610 9.284003 2.638214 2.643801 0.000000 3.995250 4.510993 2.618332 4.590032 5.206646 0.000000 5.196424 6.001321 1.822137 3.105910 4.068139 1.490335 0.000000 2.692352 4.002474 3.383903 5.451570 5.921725 1.404612 2.507251 0.000000 4.503476 3.989468 3.414168 5.410011 5.932152 1.406357 2.511348 2.432251 0.000000 7.402670 8.403378 1.777552 1.662680 1.342653 4.097172 2.820649 4.899943 4.895620 0.000000 1.714734 2.701513 4.552373 6.809380 7.136099 2.417595 3.783997 1.395907 2.788751 6.183887 0.000000 4.001361 2.695459 4.583084 6.781743 7.150157 2.433573 3.796351 2.814525 1.396019 6.186612 2.425995 0.000000 2.700118 1.713361 5.050302 7.382807 7.678189 2.797636 4.287963 2.428665 2.412761 6.736128 1.399981 1.398130 0.000000 9.638552 10.727080 4.049336 2.990054 1.481926 6.531728 5.263329 7.265988 7.261761 2.448315 8.530728 8.531723 9.097874 0.000000 8.137457 9.056974 2.902974 4.028506 1.479560 5.476013 4.664902 6.054346 6.095234 2.474262 7.094701 7.135055 7.580502 2.531583 0.000000 6.078296 6.518594 2.446149 2.883088 4.275148 2.183329 1.112241 3.409492 2.701635 2.989508 4.566568 4.075732 4.833771 5.308088 5.055178 0.000000 5.240069 6.522387 2.444402 2.949162 4.292648 2.183464 1.111795 2.706404 3.405562 3.019748 4.075244 4.576301 4.838052 5.336494 5.051375 1.768063 0.000000 2.840541 4.861612 3.471377 5.268854 5.759569 2.174227 2.728108 1.091948 3.426545 4.775841 2.160103 3.906447 3.416599 7.028125 5.953324 3.743721 2.520322 0.000000 5.594674 4.849896 3.511654 5.177799 5.766298 2.167637 2.721388 3.420829 1.091204 4.754531 3.879951 2.154595 3.400896 7.007651 6.016804 2.496411 3.724899 4.329381 0.000000 4.862059 2.846472 5.385707 7.524944 7.853171 3.424926 4.674884 3.905830 2.164984 6.936863 3.414742 1.091316 2.161978 9.213025 7.794198 4.779749 5.523883 4.997738 2.488430 0.000000 9.705426 11.063446 4.431369 2.907263 2.140979 6.770777 5.432843 7.384778 7.657844 2.769932 8.707278 8.943798 9.409066 1.109207 3.274680 5.530626 5.274997 7.001326 7.492753 9.705554 0.000000 10.164394 11.034179 4.429990 2.904512 2.141085 6.762999 5.438285 7.660339 7.357614 2.768521 8.930609 8.677499 9.385033 1.109169 3.276865 5.252022 5.578142 7.523787 6.951798 9.278364 1.781166 0.000000 10.295245 11.372723 4.774902 4.084361 2.143910 7.349986 6.173026 8.032793 8.038913 3.363505 9.241501 9.251108 9.794567 1.099400 2.583014 6.276510 6.297362 7.791861 7.791131 9.903928 1.793556 1.793486 0.000000 9.125838 10.063124 4.003863 4.784858 2.142645 6.577407 5.750846 7.127567 7.170402 3.380741 8.144141 8.186446 8.627640 2.580241 1.102728 6.099222 6.094621 6.988082 7.055680 8.810567 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71665 -100.71642 -88.10307 -88.02976 -14.05979 -9.98749 -9.97434 -9.97375 -9.94743 -9.93822 -9.93647 -9.93546 -9.92819 -9.92764 -9.92268 -9.19791 -9.19768 -7.70697 -7.63374 -7.02339 -7.02317 -7.00981 -7.00958 -7.00891 -7.00868 -5.73015 -5.72394 -5.71677 -5.65695 -5.64981 -5.64457 -0.90810 -0.86311 -0.80926 -0.79655 -0.76086 -0.71522 -0.69166 -0.68430 -0.65777 -0.62661 -0.60423 -0.57737 -0.53842 -0.50086 -0.47415 -0.46307 -0.46204 -0.43611 -0.43378 -0.42262 -0.40597 -0.40035 -0.39094 -0.38147 -0.37708 -0.37580 -0.35506 -0.34916 -0.34338 -0.33700 -0.31602 -0.31280 -0.30158 -0.29178 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97448 1.00961 1.09059 0.91871 1.79682 1.79225 1.79986 0.22725 0.22789 0.22737 0.85438 0.79330 0.88909 0.79552 0.72335 0.88026 0.74382 1.22404 0.97445 1.00971 1.09029 0.91738 1.78516 1.80309 1.80069 0.22818 0.22701 0.22730 0.70620 0.93122 0.89977 0.55993 0.93738 0.89447 0.74105 1.22734 0.97777 1.00765 1.08378 0.82100 1.79043 1.80343 1.80269 0.21172 0.21000 0.21008 0.60226 0.76570 0.75692 0.33799 0.70569 0.67846 0.74101 1.22741 0.97696 1.00939 1.05930 0.86850 1.80760 1.79587 1.79416 0.20982 0.21247 0.21278 0.81228 0.65131 0.62930 0.85337 0.58547 0.51068 1.15917 0.83114 0.82570 0.63902 0.96092 1.06993 1.05252 0.05236 0.20732 0.18158 1.17434 0.81396 0.75295 0.38014 0.88919 0.86386 0.85265 -0.15764 -0.05038 -0.01658 1.17426 0.81407 0.71716 0.85838 0.85819 0.91462 0.91332 0.08660 0.26379 0.23718 1.17435 0.81398 0.75146 0.52525 0.88968 0.87513 0.86643 0.02398 0.19162 0.23230 1.17437 0.81404 0.75378 0.53582 0.91080 0.86998 0.84523 0.10511 0.20784 0.15731 1.17443 0.81422 0.77637 0.57464 0.87185 0.85052 0.87028 0.18306 0.20528 0.19403 1.17432 0.81389 0.74678 0.61513 0.90511 0.83121 0.87738 0.03081 0.04238 0.06494 1.17436 0.81405 0.75386 0.50041 0.90757 0.85857 0.86246 0.00973 0.12066 0.19344 1.17432 0.81392 0.74636 0.62976 0.81493 0.91439 0.88469 -0.01203 0.09630 0.08645 1.17428 0.81439 0.73591 0.69386 0.75548 0.96638 0.95626 0.08268 0.22113 0.21012 1.17425 0.81441 0.73290 0.70892 0.95949 0.87749 0.85316 0.20830 0.15994 0.14123 0.50006 0.19555 0.50116 0.19545 0.51200 0.21846 0.51601 0.23349 0.51270 0.22866 0.50455 0.23158 0.50458 0.23179 0.51403 0.27909 0.51101 0.26374 0.50738 0.23613 0.50716 0.23548 3.0464 1.2508 2.5955 4.1931 -114.4703 -113.2516 -118.5672 15.7805 9.1209 -2.7013 0.9594 2.1781 -3.1375 15.7805 9.1209 -2.7013 215.2538 -62.1933 127.4974 32.1447 25.2366 87.5382 10.3713 -15.9316 51.2686 5.6943 -8031.8475 -853.3006 -867.0348 291.7847 318.4537 43.3540 14.7629 236.5502 7.9573 -1506.2277 -1591.9991 -277.2388 -2.7677 82.4826 35.3422 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 0 269.1496999999999 AuxInfo=1/0/N:14,15,9,12,8,7,6,13,11,10,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s3s4s5;s1s8;s9;s2s11s12;s5;s5;s7;s7;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292973 0.000000 6.102690 7.013216 0.000000 8.235389 9.318614 3.141660 0.000000 8.626782 9.709033 2.703275 2.727508 0.000000 4.107869 4.648684 2.786806 4.673095 5.397080 0.000000 5.307705 6.157739 1.908715 3.166362 4.161590 1.509089 0.000000 2.776391 4.125818 3.572769 5.572977 6.166426 1.417341 2.539288 0.000000 4.626276 4.098286 3.595327 5.488260 6.144325 1.418574 2.546700 2.440842 0.000000 7.690658 8.746666 1.861103 1.708732 1.372465 4.245746 2.891165 5.093794 5.056513 0.000000 1.812028 2.816510 4.772113 6.944100 7.431139 2.453033 3.835176 1.408839 2.814538 6.413107 0.000000 4.123428 2.779228 4.792600 6.878867 7.415552 2.459197 3.843948 2.823069 1.409799 6.386440 2.441572 0.000000 2.814496 1.810182 5.283090 7.510153 7.984806 2.838753 4.347828 2.445728 2.441148 6.971040 1.411176 1.410805 0.000000 9.971454 11.119432 4.114523 3.043979 1.480975 6.692080 5.340166 7.484976 7.438300 2.454273 8.796717 8.759504 9.369965 0.000000 8.540552 9.551079 2.907726 4.103861 1.480893 5.675876 4.734898 6.316041 6.335769 2.495795 7.431514 7.451108 7.942882 2.557540 0.000000 6.193492 6.664717 2.455010 2.844067 4.258431 2.191429 1.100840 3.434704 2.729260 2.945808 4.613182 4.118427 4.888870 5.274619 5.022498 0.000000 5.321535 6.673656 2.458134 2.972737 4.306518 2.192992 1.100612 2.727883 3.436048 3.015717 4.113883 4.617357 4.888037 5.343945 5.031947 1.785140 0.000000 2.880912 4.982104 3.632373 5.405852 5.992194 2.184583 2.755490 1.094548 3.438830 4.963414 2.165610 3.917523 3.431518 7.245823 6.186103 3.767984 2.536420 0.000000 5.721389 4.948165 3.662814 5.238038 5.941865 2.180325 2.757798 3.435553 1.095116 4.884571 3.909635 2.169049 3.430210 7.149543 6.213708 2.527161 3.761409 4.349179 0.000000 4.981361 2.886688 5.594042 7.618535 8.123839 3.453691 4.727784 3.916687 2.182879 7.137827 3.428287 1.093677 2.166943 9.445520 8.123783 4.830283 5.571564 5.011085 2.509029 0.000000 10.004139 11.419760 4.491171 2.937881 2.134395 6.905287 5.492190 7.581083 7.801493 2.759633 8.943567 9.133564 9.644816 1.104556 3.291285 5.483359 5.271329 7.205290 7.602920 9.896391 0.000000 10.450545 11.362053 4.488511 2.944304 2.134424 6.889407 5.502086 7.838147 7.494476 2.760512 9.146275 8.855874 9.602973 1.104603 3.290278 5.211958 5.587572 7.705827 7.059716 9.460119 1.779351 0.000000 10.643202 11.790734 4.805454 4.138158 2.112688 7.507467 6.235284 8.252903 8.220136 3.357566 9.519327 9.493354 10.084107 1.101218 2.577427 6.231307 6.285833 8.005508 7.935605 10.155446 1.805535 1.805305 0.000000 9.549170 10.585937 4.005959 4.840430 2.114210 6.775709 5.814447 7.393741 7.414085 3.383676 8.495067 8.515420 9.007911 2.580888 1.099926 6.057209 6.066254 7.225147 7.254120 9.158013 3.353069 3.358001 2.127385 0.000000 8.414545 9.053771 2.805587 4.467315 2.143546 5.415853 4.646638 6.174316 5.846976 2.835434 7.179413 6.902806 7.507037 3.288774 1.106158 4.859189 5.173823 6.233508 5.635240 7.467204 4.159925 3.753387 3.341209 1.792197 0.000000 7.828226 9.105799 2.790278 4.457595 2.142449 5.416439 4.617448 5.821300 6.219295 2.825943 6.896246 7.238279 7.540007 3.295885 1.106030 5.136574 4.811905 5.577984 6.289822 7.997452 3.763805 4.162757 3.352964 1.792104 1.792721 0.000000 0.9220418 0.1298303 0.1278431 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= 189 189 189 189 190 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 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= 8256 NPrTT= 39125 LenC2= 6732 LenP2D= 20395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.04D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2157.45800061454 -2157.48540542799 -0.027404813444 -2157.64802328159 -0.162617853603 -2157.63995144648 0.008071835113 -2157.69633590856 -0.056384462089 -2157.70669621825 -0.010360309687 -2157.70713758666 -0.000441368407 -2157.70719847703 -0.000060890376 -2157.70720471515 -0.000006238112 -2157.70729172777 -0.000087012620 -2157.70729187510 -0.000000147329 -2157.70729176941 0.000000105689 -2157.70729207952 -0.000000310113 -2157.70729209265 -0.000000013134 -2157.70729209355 -0.000000000898 -2157.70729209364 -0.000000000092 -2157.70729209363 0.000000000012 -2157.70729209365 -0.000000000017 -2157.70729209 18 2.151714148047e+03 -7.843903844242e+03 2.165070425250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19853699e+00 4.92101348e-01 1.02116191e+00 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 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 -0.025526612 0.035652287 -0.020945960 -0.045171906 0.002356786 0.018465709 -0.007767923 0.020853073 0.024341320 0.008116820 -0.024740757 -0.028223225 0.027375897 0.024073808 0.021281367 -0.004243283 -0.005223560 -0.005444678 0.000977094 -0.018722327 -0.022019358 0.003799542 -0.000748701 -0.001218382 0.004197880 -0.004750887 0.002415721 0.001794773 -0.002664762 -0.003342899 0.018187939 -0.018093508 0.008597411 0.000087725 -0.005456162 0.005269355 0.026401661 -0.005821245 -0.006636494 0.003039662 -0.006287099 -0.007302870 -0.003750689 0.003816587 0.004599767 -0.000454759 0.006630402 0.003182106 0.000461359 0.002042943 0.006499939 0.000341212 0.000903393 -0.001169888 0.001921228 -0.001763424 0.000535990 -0.001662049 -0.000537347 0.001122271 -0.001429703 -0.001330465 0.001990563 -0.001955590 0.001813644 -0.000891014 -0.003739415 0.002341697 0.003194273 0.000733416 -0.003009887 -0.003354210 -0.001016385 0.000101465 -0.001104510 -0.000717895 -0.001435951 0.000157696 0.045171906 0.012398333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2157.72646140529 -2157.72649880298 -0.000037397685 -2157.72649856183 0.000000241149 -2157.72649898412 -0.000000422296 -2157.72649903959 -0.000000055471 -2157.72649905028 -0.000000010681 -2157.72649905080 -0.000000000522 -2157.72649905081 -0.000000000008 -2157.72649905075 0.000000000053 -2157.72649905 9 2.150770140353e+03 -7.769547275232e+03 2.128453760310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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495.228798 561.849078 562.043262 2.150770140353D+03 PT1235.900S Thu Jan 4 14:53:29 2018 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 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 0.031401 0.039915 0.266027 0.042304 0.020327 0.497502 -0.837578 -0.344182 -0.374274 -0.514684 -0.101944 -0.195096 -0.149086 -0.610499 -0.630088 0.304389 0.303388 0.269546 0.250505 0.258645 0.263864 0.263632 0.206878 0.225251 0.256495 0.257362 0.00000 -9.99863 -9.98667 -9.98632 -9.94983 -9.94514 -9.94204 -9.94047 -9.93702 -9.93609 -9.93150 -9.19473 -9.19405 -7.70583 -7.64143 -7.02084 -7.02017 -7.00672 -7.00607 -7.00602 -7.00539 -5.72891 -5.72387 -5.71577 -5.66507 -5.65749 -5.65255 -0.90086 -0.84053 -0.78671 -0.78339 -0.74504 -0.70986 -0.69194 -0.68642 -0.65822 -0.62279 -0.60361 -0.57676 -0.54022 -0.50101 -0.47118 -0.45787 -0.45553 -0.43576 -0.42999 -0.42075 -0.40357 -0.39936 -0.38537 -0.38012 -0.37918 -0.37218 -0.36167 -0.34913 -0.34260 -0.33718 -0.30684 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97482 1.00993 1.09265 0.92294 1.79630 1.79203 1.79899 0.22766 0.22831 0.22777 0.84303 0.78528 0.87392 0.82208 0.76071 0.88985 0.74384 1.22401 0.97479 1.01000 1.09258 0.92120 1.78325 1.80323 1.80084 0.22880 0.22730 0.22760 0.67564 0.92937 0.89779 0.58493 0.95962 0.92099 0.74109 1.22728 0.97853 1.00753 1.08473 0.85452 1.78926 1.80294 1.80195 0.21233 0.21053 0.21065 0.58053 0.75269 0.74045 0.37517 0.73727 0.70960 0.74104 1.22737 0.97744 1.00927 1.06438 0.87810 1.80760 1.79494 1.79346 0.20992 0.21265 0.21289 0.81051 0.63834 0.61951 0.87744 0.58416 0.52766 1.15921 0.83113 0.82638 0.65318 0.95544 1.06022 1.04901 0.06048 0.21412 0.19440 1.17439 0.81401 0.75420 0.39097 0.88614 0.85524 0.84278 -0.17203 -0.05087 -0.00816 1.17434 0.81407 0.71891 0.86280 0.84713 0.90276 0.89814 0.08650 0.25984 0.23603 1.17438 0.81400 0.75293 0.54272 0.88650 0.87075 0.85974 0.02049 0.19721 0.23499 1.17440 0.81406 0.75443 0.55054 0.90958 0.86513 0.83538 0.11114 0.20271 0.16393 1.17463 0.81422 0.77242 0.60702 0.83195 0.82650 0.84007 0.17499 0.19904 0.19193 1.17446 0.81393 0.74255 0.66345 0.88285 0.80967 0.85406 0.01015 0.04338 0.06540 1.17439 0.81408 0.75530 0.51071 0.90421 0.85595 0.85436 -0.00294 0.13296 0.19535 1.17446 0.81395 0.74268 0.67603 0.77748 0.89895 0.86935 -0.00664 0.07412 0.08248 1.17428 0.81438 0.73786 0.69287 0.75627 0.96695 0.95615 0.08369 0.21547 0.20499 1.17426 0.81440 0.73466 0.70659 0.96365 0.87147 0.85378 0.20538 0.15386 0.13980 0.50397 0.19213 0.50573 0.19176 0.51002 0.22048 0.51360 0.23651 0.51047 0.22931 0.50623 0.22840 0.50632 0.22893 0.51363 0.28365 0.51230 0.26585 0.50745 0.23355 0.50727 0.23242 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 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 -0.014104 -0.005777 0.182963 0.013331 -0.003587 0.513338 -0.800533 -0.353704 -0.381276 -0.432772 -0.059890 -0.194374 -0.102853 -0.602925 -0.617842 0.303897 0.302509 0.269492 0.249889 0.260224 0.265375 0.264754 0.202722 0.221842 0.258992 0.260309 0.00000 1.51391573e+00 4.29411721e-01 1.01581253e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8480 1.0915 2.5819 4.7607 -115.2760 -113.5858 -119.1119 16.3359 8.0691 -2.8251 0.7152 2.4054 -3.1207 16.3359 8.0691 -2.8251 271.0324 -57.3134 130.9151 39.1131 26.5192 89.3470 19.2915 -14.2811 53.1895 7.1461 -8694.0181 -873.7183 -876.2094 244.4507 246.5103 -19.9027 26.8095 179.0545 22.2062 -1615.2888 -1701.8667 -281.0761 5.1314 64.2021 11.7209 0 -2157.7264991 6.952E-9 5.455E-5 0.531752,1.788389,-2.320141,12.1453295,5.9991649,-2.1003844 C01 [X(C10H11Cl2N1S2)] 1.5139157 0.4294117 1.0158125 @ 0.000008781 -0.000021524 0.000023228 0.000039203 -0.000007021 -0.000012953 -0.000037514 -0.000029401 0.000024985 0.000048146 -0.000136938 -0.000101475 0.000153935 0.000111862 0.000103738 -0.000037686 0.000053182 -0.000076970 0.000020589 0.000001915 -0.000000472 0.000027492 -0.000115503 0.000071083 -0.000029271 -0.000042468 0.000064904 -0.000130985 0.000140492 -0.000075557 0.000002127 0.000098837 -0.000093423 0.000091973 0.000039126 -0.000073366 -0.000098414 -0.000076833 0.000098010 0.000012878 -0.000040560 -0.000005055 -0.000001043 -0.000013354 0.000033324 0.000000774 0.000001481 0.000000105 -0.000019434 0.000031255 0.000022003 -0.000011490 0.000022549 -0.000014367 -0.000007827 -0.000005085 -0.000002452 -0.000016919 -0.000019302 0.000009451 -0.000019995 0.000000524 0.000009181 0.000003402 0.000017691 -0.000010518 0.000002960 0.000022409 0.000022143 0.000011396 -0.000011076 -0.000011406 0.000001883 0.000001225 -0.000000874 -0.000014960 -0.000023483 -0.000003269 269.1496999999999 AuxInfo=1/0/N:14,15,9,12,8,7,6,13,11,10,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s3s4s5;s1s8;s9;s2s11s12;s5;s5;s7;s7;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000230262 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Cl2NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.1496999999999 0 1 AuxInfo=1/0/N:14,15,9,12,8,7,6,13,11,10,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s3s4s5;s1s8;s9;s2s11s12;s5;s5;s7;s7;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26798.inp" -scrdir="/scratch/" chk=000230262-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 000230262 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 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 34.9688527 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 3 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 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| 0.000204 0.000061 0.114627 0.033515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.010541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.5969173853 204 452 204 72 72 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 0 269.1496999999999 AuxInfo=1/0/N:14,15,9,12,8,7,6,13,11,10,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s3s4s5;s1s8;s9;s2s11s12;s5;s5;s7;s7;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292973 0.000000 6.102691 7.013215 0.000000 8.235389 9.318614 3.141660 0.000000 8.626782 9.709033 2.703275 2.727507 0.000000 4.107869 4.648683 2.786806 4.673095 5.397080 0.000000 5.307705 6.157738 1.908715 3.166363 4.161590 1.509089 0.000000 2.776391 4.125817 3.572769 5.572978 6.166426 1.417341 2.539288 0.000000 4.626276 4.098285 3.595326 5.488260 6.144325 1.418574 2.546700 2.440842 0.000000 7.690658 8.746665 1.861102 1.708732 1.372465 4.245746 2.891165 5.093794 5.056512 0.000000 1.812029 2.816510 4.772113 6.944100 7.431138 2.453032 3.835175 1.408838 2.814537 6.413107 0.000000 4.123429 2.779228 4.792600 6.878867 7.415552 2.459197 3.843947 2.823069 1.409799 6.386439 2.441573 0.000000 2.814496 1.810182 5.283089 7.510153 7.984805 2.838753 4.347827 2.445728 2.441147 6.971039 1.411175 1.410806 0.000000 9.971455 11.119432 4.114523 3.043979 1.480975 6.692080 5.340166 7.484976 7.438300 2.454274 8.796717 8.759504 9.369965 0.000000 8.540552 9.551078 2.907726 4.103861 1.480893 5.675875 4.734898 6.316041 6.335769 2.495795 7.431513 7.451107 7.942882 2.557541 0.000000 6.193493 6.664717 2.455009 2.844067 4.258430 2.191429 1.100840 3.434704 2.729259 2.945807 4.613181 4.118427 4.888869 5.274619 5.022498 0.000000 5.321535 6.673655 2.458134 2.972737 4.306518 2.192993 1.100612 2.727884 3.436048 3.015717 4.113883 4.617357 4.888037 5.343945 5.031947 1.785140 0.000000 2.880913 4.982104 3.632372 5.405852 5.992193 2.184582 2.755489 1.094548 3.438830 4.963413 2.165610 3.917523 3.431518 7.245823 6.186102 3.767983 2.536420 0.000000 5.721390 4.948165 3.662814 5.238039 5.941865 2.180326 2.757799 3.435553 1.095116 4.884571 3.909635 2.169048 3.430210 7.149544 6.213708 2.527161 3.761410 4.349179 0.000000 4.981362 2.886688 5.594042 7.618536 8.123839 3.453691 4.727784 3.916688 2.182879 7.137827 3.428287 1.093677 2.166943 9.445521 8.123783 4.830283 5.571565 5.011086 2.509029 0.000000 10.004139 11.419759 4.491170 2.937880 2.134395 6.905287 5.492190 7.581083 7.801492 2.759633 8.943566 9.133564 9.644815 1.104555 3.291284 5.483358 5.271329 7.205289 7.602920 9.896391 0.000000 10.450546 11.362053 4.488511 2.944303 2.134424 6.889407 5.502086 7.838147 7.494476 2.760512 9.146275 8.855874 9.602972 1.104603 3.290278 5.211957 5.587572 7.705827 7.059717 9.460119 1.779351 0.000000 10.643202 11.790733 4.805453 4.138157 2.112688 7.507466 6.235284 8.252903 8.220135 3.357566 9.519326 9.493353 10.084106 1.101218 2.577427 6.231307 6.285833 8.005507 7.935606 10.155446 1.805535 1.805306 0.000000 9.549171 10.585936 4.005959 4.840429 2.114210 6.775709 5.814447 7.393742 7.414085 3.383676 8.495067 8.515420 9.007911 2.580888 1.099926 6.057209 6.066254 7.225147 7.254120 9.158013 3.353068 3.358001 2.127384 0.000000 8.414545 9.053771 2.805588 4.467315 2.143546 5.415854 4.646638 6.174317 5.846977 2.835434 7.179413 6.902806 7.507037 3.288775 1.106158 4.859189 5.173823 6.233508 5.635241 7.467205 4.159925 3.753388 3.341208 1.792197 0.000000 7.828227 9.105799 2.790278 4.457595 2.142449 5.416439 4.617448 5.821300 6.219295 2.825943 6.896246 7.238279 7.540007 3.295885 1.106030 5.136573 4.811906 5.577984 6.289822 7.997452 3.763804 4.162757 3.352963 1.792104 1.792721 0.000000 C10H11Cl2NS2 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 0 269.1496999999999 AuxInfo=1/0/N:14,15,9,12,8,7,6,13,11,10,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClSS1NC3CC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s3s6;s6;s6;s3s4s5;s1s8;s9;s2s11s12;s5;s5;s7;s7;s8;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9220419 0.1298303 0.1278431 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= 8256 NPrTT= 39125 LenC2= 6732 LenP2D= 20395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.04D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2157.49263394728 -2157.49433447510 -0.001700527821 -2157.64953955699 -0.155205081895 -2157.64413676130 0.005402795696 -2157.70420577151 -0.060069010207 -2157.72573667388 -0.021530902376 -2157.72630531072 -0.000568636838 -2157.72641099719 -0.000105686467 -2157.72641991497 -0.000008917781 -2157.72642189588 -0.000001980918 -2157.72648108838 -0.000059192495 -2157.72648129287 -0.000000204494 -2157.72648109292 0.000000199958 -2157.72648135979 -0.000000266879 -2157.72648136677 -0.000000006973 -2157.72648136718 -0.000000000411 -2157.72648136727 -0.000000000091 -2157.72648136727 0.000000000002 -2157.72648137 18 2.150770237044e+03 -7.769547619610e+03 2.128453983814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939941. 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= 20910 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= 1.17D-14 1.23D-09 XBig12= 4.58D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.17D-14 1.23D-09 XBig12= 9.84D+01 1.91D+00. 78 vectors produced by pass 2 Test12= 1.17D-14 1.23D-09 XBig12= 6.64D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 1.17D-14 1.23D-09 XBig12= 1.37D-03 4.47D-03. 62 vectors produced by pass 4 Test12= 1.17D-14 1.23D-09 XBig12= 2.71D-07 4.35D-05. 12 vectors produced by pass 5 Test12= 1.17D-14 1.23D-09 XBig12= 2.91D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.23D-09 XBig12= 5.85D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.883 -4.687 135.705 -11.423 2.264 130.124 423.734 -22.835 267.820 -40.357 20.311 280.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239S Thu Jan 4 14:59:03 2018 -100.71582 -100.71512 -88.10494 -88.03943 -14.06403 -9.99862 -9.98667 -9.98632 -9.94983 -9.94514 -9.94203 -9.94047 -9.93701 -9.93609 -9.93150 -9.19473 -9.19404 -7.70583 -7.64143 -7.02084 -7.02017 -7.00672 -7.00607 -7.00601 -7.00539 -5.72891 -5.72386 -5.71576 -5.66507 -5.65749 -5.65255 -0.90085 -0.84053 -0.78671 -0.78339 -0.74504 -0.70986 -0.69194 -0.68642 -0.65822 -0.62279 -0.60361 -0.57676 -0.54021 -0.50101 -0.47118 -0.45786 -0.45553 -0.43575 -0.42999 -0.42075 -0.40357 -0.39936 -0.38537 -0.38012 -0.37918 -0.37218 -0.36167 -0.34912 -0.34260 -0.33718 -0.30684 -0.30575 -0.30291 -0.28860 -0.28781 -0.26911 -0.24277 -0.22882 -0.21838 -0.19815 -0.18395 -0.07200 -0.06502 -0.05514 -0.04990 -0.01788 0.00897 0.01686 0.05810 0.06952 0.07459 0.08420 0.10131 0.11399 0.12212 0.12500 0.13419 0.14074 0.14442 0.15135 0.15254 0.15985 0.17825 0.18876 0.20371 0.20952 0.21701 0.23355 0.24474 0.25770 0.26804 0.27383 0.27821 0.28462 0.29496 0.31275 0.31361 0.31882 0.32231 0.32498 0.33801 0.34612 0.35452 0.35753 0.37010 0.37723 0.37817 0.38570 0.39379 0.42081 0.42863 0.44668 0.45419 0.47282 0.48074 0.50076 0.50721 0.52771 0.55305 0.58185 0.59164 0.59608 0.60338 0.62173 0.62624 0.63420 0.64289 0.65926 0.67911 0.69816 0.70612 0.71118 0.71655 0.72827 0.75381 0.77405 0.82358 0.82799 0.83337 0.84695 0.89454 0.90491 0.92682 0.93757 0.96222 1.00404 1.02377 1.02720 1.03627 1.04214 1.06346 1.07738 1.11265 1.11715 1.14486 1.16905 1.18489 1.19826 1.27817 1.32505 1.40176 1.41989 5.12583 5.14388 5.14961 5.19598 5.24151 5.29393 5.84612 5.84934 5.88309 5.88880 5.91126 5.94719 7.35831 7.45476 8.73730 8.89668 22.27082 22.39253 22.48806 22.50721 22.54541 22.54884 22.60114 22.64193 22.65945 22.75832 31.46159 191.59703 191.70351 217.63168 217.80949 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 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 -0.014110 -0.005792 0.182887 0.013355 -0.003637 0.513276 -0.800443 -0.353689 -0.381227 -0.432717 -0.059858 -0.194426 -0.102819 -0.602875 -0.617858 0.303875 0.302474 0.269496 0.249885 0.260235 0.265361 0.264742 0.202708 0.221830 0.259001 0.260326 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 Cl Cl S S N C C C C C C C C C C -0.014110 -0.005792 0.182887 0.013355 -0.003637 0.513276 -0.194094 -0.084194 -0.131342 -0.432717 -0.059858 0.065809 -0.102819 0.129937 0.123299 0.00000 1.47798569e+00 7.49765476e-02 1.14834478e+00 2.70883292e+02 -4.68672978e+00 1.35704584e+02 -1.14229670e+01 2.26389559e+00 1.30123660e+02 -7.9680 -5.1980 -3.0927 0.0011 0.0015 0.0016 7.7174 15.9890 36.8703 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 -6.5856 15.8334 36.8631 42.9191 51.9388 67.3250 106.1765 116.6783 131.7334 173.9414 186.6119 234.6068 237.3551 240.0297 296.8642 325.5368 354.9302 398.2273 426.3256 432.7049 437.8619 447.2239 534.0454 548.4067 559.6136 632.9655 666.7051 673.3859 718.8051 827.7352 841.9299 855.4683 891.4847 898.5003 954.9648 957.7432 1003.3373 1045.3554 1091.5673 1107.3523 1118.7384 1120.2588 1140.4159 1146.8404 1213.9310 1240.7318 1250.8894 1259.7886 1369.5571 1371.6083 1383.7592 1424.0013 1440.8218 1440.9745 1460.1662 1464.4362 1466.6743 1474.8475 1501.8517 1568.9250 1595.3530 2976.1804 2989.2476 3045.9607 3053.8533 3071.5069 3112.0800 3121.2322 3123.3048 3146.8146 3158.2661 3173.7479 6.1679 6.2614 7.0207 1.3230 1.2458 4.0117 7.1188 2.1017 9.7518 6.4582 19.1451 3.3609 3.3889 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