Gaussian 09 GINC-KIMIK2027 CBGUSER 000266576 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:13,11,12,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s7;s6;s8s9;s6;s1;s8;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15698.inp" -scrdir="/scratch/" chk=000266576.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 000266576 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 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 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 12 5 15 6 7 9 11 8 14 10 13 10 16 17 18 19 20 21 22 23 24 25 26 1.446 1.4414 1.7223 1.7419 1.4208 1.0286 1.4225 1.4043 1.3979 1.495 1.4023 1.0935 1.4012 1.4944 1.3971 1.0906 1.0863 1.0994 1.099 1.0987 1.1013 1.1021 1.1006 1.0983 1.1014 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 5 4 4 6 5 5 9 5 5 8 7 7 10 6 6 10 8 8 9 6 6 6 18 18 19 1 1 1 21 21 22 8 8 8 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 12 4 12 12 5 15 15 6 7 7 9 11 11 8 14 14 10 13 13 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 120.3372 102.7712 110.0845 110.3362 108.6505 103.2498 125.4443 118.6028 115.7196 119.5879 120.2257 120.1699 118.4215 121.6154 119.9631 120.2298 121.0142 118.6516 119.7928 119.8271 120.37 121.4999 119.4042 119.0957 119.8678 120.3209 119.8073 111.5044 111.6504 112.1343 108.1875 106.468 106.6012 112.681 113.7972 113.2017 105.0456 105.6442 105.7117 112.4207 110.3509 112.5334 106.7619 107.2641 107.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 1 1 15 15 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 9 9 9 5 5 14 14 7 7 13 13 7 7 7 10 10 10 6 6 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 5 15 5 15 5 15 21 22 23 21 22 23 21 22 23 6 7 6 7 9 11 9 11 8 14 8 14 10 16 10 16 18 19 20 18 19 20 10 13 10 13 9 17 9 17 24 25 26 24 25 26 8 17 8 17 -178.7209 -4.5236 -49.2018 124.9955 66.7523 -119.0504 92.8794 -147.6625 -26.9301 -40.8307 78.6274 -160.6402 -157.979 -38.5208 82.2115 -163.5409 14.9866 22.1134 -159.3591 177.4106 -2.6511 -1.1177 178.8205 -177.1229 6.6412 1.396 -174.8399 -0.0739 -179.9542 179.9869 0.1066 -63.3889 57.7652 177.3236 116.5484 -122.2976 -2.7391 -0.4707 -179.3232 175.8532 -2.9992 -0.7167 -179.9873 178.1295 -1.1412 -31.5603 87.5039 -152.8096 149.594 -91.3419 28.3446 0.9937 -179.7319 -179.1257 0.1488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 5886 NPrTT= 29231 LenC2= 5504 LenP2D= 18345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.20D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00171 0.00333 0.00616 0.00814 0.01537 0.01611 0.01878 0.02021 0.02084 0.02121 0.02126 0.02198 0.02398 0.02738 0.03680 0.06330 0.06680 0.07000 0.07147 0.07178 0.07293 0.07415 0.09200 0.10845 0.12248 0.13532 0.15238 0.15497 0.15855 0.15942 0.15987 0.16000 0.16003 0.16033 0.16056 0.16130 0.16271 0.16380 0.19826 0.21362 0.22885 0.23216 0.23960 0.24820 0.24965 0.25400 0.28571 0.33051 0.33236 0.33506 0.33576 0.33596 0.33658 0.33841 0.33904 0.33961 0.34090 0.34387 0.34669 0.34979 0.35505 0.39771 0.41915 0.42948 0.43999 0.45216 0.45797 0.46310 0.47390 0.55104 0.85232 RFO step: Lambda=-3.37381587D-07. 1 2 3 0.00191420 0.00000447 0.00000000 0.00000505 0.00000262 0.00000262 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 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.09525 3.07786 3.88421 3.59617 2.68715 1.96896 2.71533 2.68586 2.66646 2.86886 2.66791 2.07019 2.68156 2.86879 2.67404 2.07182 2.07229 2.09203 2.09475 2.08327 2.07676 2.07349 2.07477 2.08741 2.09176 2.08578 2.11488 1.93170 1.88040 1.89650 1.88197 1.71521 1.96335 1.71260 1.94463 2.13462 2.04547 2.10296 2.04958 2.11594 2.11764 2.12086 2.06027 2.10203 2.05496 2.11141 2.11672 2.12226 2.07757 2.08320 2.11470 2.08401 2.08444 1.94872 1.96080 1.93097 1.87522 1.87685 1.86710 1.84557 1.85202 1.86173 1.96912 1.96362 1.96071 1.94828 1.93251 1.94702 1.87041 1.88583 1.87643 -1.88856 0.15840 0.47380 2.52077 2.42973 -1.80650 1.15015 -3.03759 -0.94376 -1.15996 0.93549 3.02932 -3.12751 -1.03206 1.06177 1.73900 -1.42030 -0.16465 2.95924 3.07652 -0.07185 -0.04679 3.08802 -3.10558 0.02760 0.01864 -3.13136 0.04013 -3.12031 -3.09468 0.02807 -0.98895 1.11921 -3.07863 2.14560 -2.02943 0.05591 0.01740 -3.10873 -3.11559 0.04147 -0.02454 3.12681 3.10153 -0.03030 -0.69433 1.38797 -2.80615 2.46328 -1.73760 0.35146 -0.00477 3.12706 -3.12745 0.00438 -0.00020 0.00017 0.00006 -0.00005 0.00016 0.00002 -0.00005 -0.00006 0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00007 0.00001 0.00001 -0.00006 -0.00001 0.00007 -0.00004 0.00005 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00046 0.00015 -0.00004 0.00051 0.00017 -0.00012 -0.00006 0.00012 0.00002 0.00010 0.00001 0.00003 0.00003 -0.00008 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00003 0.00003 -0.00025 -0.00087 0.00047 0.00027 0.00043 0.00006 0.00015 -0.00072 -0.00075 -0.00016 -0.00007 0.00021 -0.00006 0.00025 -0.00019 -0.00017 0.00004 0.00012 0.00004 0.00003 -0.00007 -0.00003 -0.00003 0.00006 0.00004 -0.00004 0.00000 0.00020 0.00003 -0.00003 -0.00008 -0.00019 0.00005 0.00041 0.00010 -0.00071 0.00024 0.00007 -0.00015 -0.00004 0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00014 -0.00105 -0.00074 -0.00193 -0.00012 -0.00131 0.00457 0.00510 0.00463 0.00423 0.00477 0.00429 0.00378 0.00432 0.00384 0.00046 -0.00044 0.00168 0.00078 -0.00015 -0.00033 0.00078 0.00060 0.00050 -0.00013 -0.00038 -0.00101 -0.00064 -0.00029 -0.00047 -0.00011 -0.00150 -0.00144 -0.00137 -0.00168 -0.00162 -0.00155 -0.00017 -0.00030 0.00047 0.00035 0.00032 0.00007 0.00045 0.00020 -0.00022 -0.00021 -0.00018 -0.00035 -0.00034 -0.00032 0.00010 0.00035 -0.00026 -0.00001 -0.00016 0.00002 0.00124 -0.00005 0.00018 0.00002 -0.00009 -0.00005 0.00005 -0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00006 0.00006 0.00000 -0.00004 -0.00002 -0.00004 -0.00028 -0.00021 0.00046 -0.00006 0.00016 -0.00054 -0.00039 0.00029 -0.00009 -0.00007 0.00017 -0.00016 0.00015 0.00001 -0.00002 -0.00014 0.00017 -0.00009 0.00005 0.00004 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00003 -0.00009 -0.00010 -0.00001 0.00020 0.00005 -0.00008 0.00001 0.00027 -0.00005 -0.00009 -0.00003 -0.00004 -0.00001 -0.00007 0.00005 0.00004 0.00004 0.00092 0.00085 0.00104 0.00096 0.00117 0.00110 0.00168 0.00158 0.00169 0.00192 0.00182 0.00193 0.00137 0.00127 0.00138 -0.00056 -0.00002 0.00004 0.00059 -0.00027 0.00013 -0.00083 -0.00043 -0.00013 0.00057 0.00041 0.00110 0.00071 0.00031 0.00030 -0.00009 0.00181 0.00171 0.00165 0.00223 0.00213 0.00207 0.00018 0.00011 -0.00053 -0.00060 -0.00031 0.00001 -0.00024 0.00007 -0.00111 -0.00108 -0.00108 -0.00117 -0.00115 -0.00114 -0.00015 -0.00046 0.00025 -0.00007 -0.00060 0.00049 0.00139 -0.00009 0.00069 0.00019 -0.00021 -0.00011 0.00017 0.00000 0.00005 0.00000 0.00004 0.00005 -0.00006 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00005 0.00002 -0.00001 0.00001 -0.00029 -0.00115 0.00025 0.00073 0.00039 0.00022 -0.00039 -0.00111 -0.00046 -0.00024 -0.00014 0.00038 -0.00023 0.00040 -0.00017 -0.00019 -0.00010 0.00029 -0.00005 0.00009 -0.00003 -0.00003 -0.00003 0.00006 0.00012 -0.00010 -0.00002 0.00017 -0.00005 -0.00014 -0.00009 0.00001 0.00010 0.00033 0.00011 -0.00044 0.00019 -0.00001 -0.00017 -0.00009 0.00008 -0.00008 0.00004 0.00004 0.00002 0.00106 -0.00020 0.00031 -0.00096 0.00105 -0.00022 0.00624 0.00668 0.00631 0.00615 0.00659 0.00622 0.00515 0.00559 0.00522 -0.00010 -0.00045 0.00172 0.00137 -0.00043 -0.00020 -0.00006 0.00017 0.00038 0.00044 0.00002 0.00009 0.00006 0.00003 -0.00017 -0.00020 0.00031 0.00027 0.00028 0.00054 0.00051 0.00051 0.00000 -0.00019 -0.00006 -0.00025 0.00001 0.00008 0.00020 0.00027 -0.00133 -0.00129 -0.00126 -0.00153 -0.00149 -0.00146 -0.00005 -0.00012 -0.00001 -0.00008 3.09465 3.07835 3.88560 3.59608 2.68784 1.96915 2.71512 2.68574 2.66664 2.86886 2.66796 2.07018 2.68160 2.86884 2.67398 2.07182 2.07231 2.09206 2.09473 2.08327 2.07670 2.07346 2.07483 2.08743 2.09175 2.08579 2.11459 1.93055 1.88065 1.89723 1.88236 1.71543 1.96296 1.71150 1.94418 2.13438 2.04533 2.10334 2.04935 2.11635 2.11747 2.12067 2.06017 2.10232 2.05490 2.11149 2.11668 2.12223 2.07754 2.08326 2.11481 2.08391 2.08442 1.94889 1.96075 1.93083 1.87512 1.87686 1.86721 1.84590 1.85213 1.86129 1.96931 1.96360 1.96054 1.94819 1.93259 1.94694 1.87045 1.88587 1.87645 -1.88750 0.15820 0.47411 2.51981 2.43077 -1.80672 1.15639 -3.03091 -0.93745 -1.15381 0.94208 3.03554 -3.12235 -1.02647 1.06699 1.73890 -1.42075 -0.16292 2.96061 3.07610 -0.07205 -0.04685 3.08819 -3.10520 0.02804 0.01867 -3.13127 0.04019 -3.12029 -3.09484 0.02787 -0.98864 1.11948 -3.07835 2.14614 -2.02892 0.05643 0.01740 -3.10892 -3.11565 0.04122 -0.02453 3.12689 3.10174 -0.03003 -0.69566 1.38669 -2.80741 2.46176 -1.73909 0.35000 -0.00482 3.12695 -3.12746 0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000034 0.009893 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.141675e-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 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 2 3 4 12 5 15 6 7 9 11 8 14 10 13 10 16 17 18 19 20 21 22 23 24 25 26 1.6379 1.6287 2.0554 1.903 1.422 1.0419 1.4369 1.4213 1.411 1.5181 1.4118 1.0955 1.419 1.5181 1.415 1.0964 1.0966 1.1071 1.1085 1.1024 1.099 1.0972 1.0979 1.1046 1.1069 1.1037 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 5 4 4 6 5 5 9 5 5 8 7 7 10 6 6 10 8 8 9 6 6 6 18 18 19 1 1 1 21 21 22 8 8 8 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 12 4 12 12 5 15 15 6 7 7 9 11 11 8 14 14 10 13 13 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 121.174 110.6784 107.7391 108.6614 107.8289 98.2741 112.4917 98.125 111.4193 122.3047 117.1968 120.4907 117.432 121.2347 121.3321 121.5161 118.0448 120.4374 117.7404 120.9746 121.2788 121.5965 119.0361 119.3587 121.1631 119.4048 119.4297 111.6532 112.3454 110.6364 107.442 107.5356 106.9771 105.7436 106.1132 106.6693 112.8224 112.5071 112.3406 111.6281 110.7248 111.5558 107.1665 108.0504 107.5114 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 1 1 15 15 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 9 9 9 5 5 14 14 7 7 13 13 7 7 7 10 10 10 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 5 15 5 15 5 15 21 22 23 21 22 23 21 22 23 6 7 6 7 9 11 9 11 8 14 8 14 10 16 10 16 18 19 20 18 19 20 10 13 10 13 9 17 9 17 24 25 26 24 25 26 8 17 8 -108.2067 9.0757 27.1469 144.4292 139.2131 -103.5046 65.8986 -174.0411 -54.0734 -66.4609 53.5994 173.5671 -179.1929 -59.1326 60.835 99.6375 -81.3771 -9.4336 169.5518 176.2718 -4.1168 -2.681 176.9305 -177.9367 1.5816 1.0682 -179.4136 2.2991 -178.7808 -177.312 1.6081 -56.6627 64.1258 -176.3926 122.9336 -116.2779 3.2037 0.9967 -178.117 -178.5102 2.3761 -1.4061 179.1532 177.7047 -1.736 -39.782 79.525 -160.7806 141.1358 -99.5572 20.1373 -0.273 179.1676 -179.1897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s7;s6;s8s9;s6;s1;s8;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446041 0.000000 1.441437 2.504868 0.000000 1.722324 2.481642 2.601865 0.000000 2.797015 3.847878 3.226088 1.420809 0.000000 4.071226 4.912403 4.632197 2.457252 1.422503 0.000000 3.150738 4.481367 3.017549 2.449428 1.404324 2.450214 0.000000 4.539743 5.875765 4.321468 3.732266 2.433376 2.825433 1.402253 0.000000 5.201989 6.196251 5.546145 3.722007 2.422900 1.397881 2.793739 2.421771 0.000000 5.402038 6.609229 5.434307 4.225586 2.805526 2.438574 2.425346 1.401226 1.397060 0.000000 4.596857 5.037019 5.442040 2.908543 2.547158 1.494963 3.829475 4.320199 2.505281 3.800606 0.000000 1.741945 2.618289 2.591922 2.715887 3.367717 4.500329 3.508160 4.680213 5.446162 5.528517 5.108394 0.000000 5.405713 6.818372 4.861661 4.955607 3.799445 4.319585 2.506782 1.494365 3.793288 2.512744 5.814240 5.418642 0.000000 2.770229 4.173199 2.220885 2.701556 2.179568 3.447233 1.093549 2.152365 3.885253 3.406840 4.721744 3.193765 2.691653 0.000000 2.391815 2.586207 3.378984 1.028634 2.084530 2.620618 3.325964 4.503790 4.002026 4.770317 2.521471 3.465652 5.814977 3.671825 0.000000 6.169253 7.063007 6.594479 4.606338 3.414580 2.154202 3.884295 3.404731 1.090632 2.150138 2.702112 6.384522 4.661008 4.975442 4.718586 0.000000 6.457508 7.687726 6.419522 5.311688 3.891750 3.416265 3.412530 2.163381 2.154168 1.086255 4.659088 6.499796 2.727985 4.304398 5.839330 2.467385 0.000000 4.623979 4.864295 5.408372 2.962722 2.897003 2.156045 4.205650 4.833766 3.218709 4.437191 1.099390 5.471804 6.297498 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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-594.9605 -469.5178 -246.5917 -15.4531 -37.8061 37.3423 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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s7;s6;s8s9;s6;s1;s8;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637934 0.000000 1.628734 2.845606 0.000000 2.055435 3.047184 3.003329 0.000000 2.912569 3.928223 3.199558 1.421978 0.000000 3.835554 4.397210 4.113247 2.504110 1.436891 0.000000 3.556999 4.895716 3.297797 2.426835 1.421294 2.481371 0.000000 4.802056 6.048802 4.262642 3.739284 2.472059 2.888669 1.411797 0.000000 4.999973 5.648798 4.913576 3.757890 2.433884 1.411032 2.808845 2.468627 0.000000 5.397075 6.355814 4.978336 4.235260 2.815699 2.466898 2.423180 1.419022 1.415040 0.000000 4.100917 4.086711 4.758604 2.986947 2.575208 1.518136 3.877467 4.406084 2.554126 3.861489 0.000000 1.903012 2.864208 2.858708 2.995341 4.156307 5.339897 4.508594 5.869066 6.514532 6.738590 5.652977 0.000000 5.827856 7.218567 5.024103 4.974671 3.864612 4.406115 2.550271 1.518101 3.863874 2.560315 5.922809 6.644856 0.000000 3.456420 4.989924 3.151680 2.603545 2.164322 3.459282 1.095496 2.181812 3.903849 3.426916 4.737597 3.970101 2.771560 0.000000 2.432240 2.832835 3.667937 1.041927 2.046892 2.588153 3.311093 4.507233 3.977271 4.746237 2.503867 3.413345 5.848122 3.619848 0.000000 5.849017 6.280976 5.801635 4.659444 3.431679 2.166731 3.905080 3.453562 1.096361 2.173837 2.753614 7.448747 4.732762 5.000176 4.703459 0.000000 6.441518 7.376430 5.899833 5.331693 3.912227 3.450406 3.420117 2.178120 2.174812 1.096609 4.727776 7.792227 2.767073 4.341112 5.824958 2.491388 0.000000 3.516665 3.181546 4.255374 2.966805 2.883886 2.184170 4.217438 4.904116 3.307159 4.515574 1.107056 5.174879 6.384715 4.952660 2.408501 3.558928 5.414642 0.000000 4.408609 4.349322 5.342254 3.021608 2.944261 2.193877 4.290108 4.955710 3.277883 4.520428 1.108494 5.689698 6.458551 5.041206 2.302733 3.487437 5.405225 1.786055 0.000000 5.095763 4.957337 5.611151 4.070014 3.483643 2.167893 4.647296 4.902490 2.646835 4.058395 1.102421 6.720636 6.391659 5.603001 3.600207 2.384077 4.727753 1.782229 1.777000 0.000000 2.442152 3.081604 3.082576 3.974127 5.053767 6.180985 5.350135 6.648309 7.324246 7.526475 6.442648 1.098972 7.337954 4.788151 4.346510 8.236159 8.551951 5.833875 6.559727 7.470943 0.000000 2.446308 3.760566 2.983125 3.052058 4.035409 5.375920 4.065004 5.394104 6.420658 6.433243 5.950453 1.097243 5.986894 3.316703 3.721136 7.432822 7.452153 5.643399 5.994640 7.025036 1.829511 0.000000 2.454698 2.999432 3.759186 3.078527 4.429548 5.520868 4.991429 6.396287 6.800333 7.171222 5.625001 1.097922 7.284577 4.535869 3.219242 7.682348 8.254847 5.175495 5.457638 6.706958 1.826726 1.823514 0.000000 5.976825 7.476848 5.288344 5.052260 4.154541 4.936370 2.764320 2.181960 4.597320 3.398641 6.435827 6.483676 1.104611 2.612259 5.981790 5.530454 3.702249 6.902524 6.825447 7.018661 7.206943 5.688590 7.088001 0.000000 5.796170 7.189445 4.720639 5.331517 4.300014 4.886653 3.005333 2.172374 4.398447 3.156567 6.364212 6.632563 1.106913 3.085016 6.245674 5.248005 3.321561 6.666731 7.012226 6.837790 7.181935 5.996065 7.404058 1.779658 0.000000 6.824785 8.146736 6.033645 5.855313 4.639675 4.925813 3.448102 2.180401 4.101788 2.695283 6.420804 7.712779 1.103748 3.805270 6.654917 4.785369 2.463276 6.992575 6.964611 6.736476 8.424282 7.067086 8.315958 1.787170 1.782907 0.000000 1.0779150 0.4545020 0.3597970 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= 161 161 161 161 161 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 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 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 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= 5886 NPrTT= 29231 LenC2= 5451 LenP2D= 17883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.23D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.412399676891 -952.385281518302 0.027118158590 -952.780648230919 -0.395366712617 -952.843636610393 -0.062988379474 -952.978874067877 -0.135237457484 -952.986151973516 -0.007277905639 -952.988354177022 -0.002202203506 -952.988830751646 -0.000476574624 -952.988852513772 -0.000021762126 -952.988854426635 -0.000001912863 -952.988706093622 0.000148333013 -952.988706241765 -0.000000148143 -952.988706216107 0.000000025658 -952.988706323759 -0.000000107652 -952.988706330054 -0.000000006295 -952.988706330443 -0.000000000389 -952.988706330511 -0.000000000068 -952.988706330513 -0.000000000002 -952.988706330514 -0.000000000001 -952.988706331 19 9.508993097902e+02 -4.126607081774e+03 1.278956576529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79879878e-01 8.22787295e-01 -1.33238099e+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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.068610860 0.077037435 -0.069254333 0.158182350 0.075810528 0.061477331 -0.052468253 -0.173843395 0.061609121 -0.036368020 0.035381813 0.009469974 0.005933909 -0.000925845 -0.000701393 0.002706573 0.001547212 0.000291589 -0.000986458 -0.006484897 -0.000615079 -0.002169821 -0.002776740 -0.004559672 -0.005570208 0.002596407 0.000944374 -0.004824934 0.000053009 -0.001107825 0.004199016 0.007493175 0.000929258 -0.003145660 -0.000335978 -0.082811550 -0.004008072 -0.011487183 -0.000675514 0.000618114 0.000401807 -0.000033863 0.009066702 -0.007525414 -0.003902281 -0.000988104 0.004136464 0.000361309 -0.006155090 -0.001429149 -0.001853448 0.003841209 0.001675909 0.005654893 0.005913436 0.001958591 -0.002134831 -0.003057336 0.000274358 -0.000217624 0.002523753 -0.003611322 0.009474791 -0.003723440 -0.000289086 0.008367714 0.001420312 0.004070341 0.009651246 0.003418196 -0.002162144 -0.001250704 -0.001835556 -0.002997485 0.002876935 -0.003911758 0.001431590 -0.001990418 0.173843395 0.035333827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.066235711198 -953.066626145889 -0.000390434691 -953.066611857607 0.000014288282 -953.066629842860 -0.000017985253 -953.066630557747 -0.000000714887 -953.066624571673 0.000005986074 -953.066622714242 0.000001857431 -953.066624860782 -0.000002146541 -953.066624821042 0.000000039741 -953.066624862597 -0.000000041555 -953.066624867342 -0.000000004745 -953.066624867475 -0.000000000133 -953.066624867518 -0.000000000043 -953.066624867499 0.000000000018 -953.066624867 14 9.492621424405e+02 -4.046173291310e+03 1.240543716836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.281826 -18.769083 -18.766886 -14.037400 -9.951259 -9.949888 -9.928256 -9.922679 -9.913331 -9.912487 -9.911226 -9.903567 -9.895791 -7.874038 -5.894274 -5.892226 -5.890488 -0.965238 -0.877328 -0.846476 -0.775392 -0.721135 -0.713459 -0.666989 -0.659859 -0.600901 -0.587745 -0.547614 -0.532573 -0.459653 -0.455780 -0.437789 -0.429503 -0.426333 -0.416273 -0.398022 -0.389949 -0.380748 -0.378641 -0.374147 -0.365884 -0.361933 -0.337606 -0.317490 -0.315794 -0.310767 -0.269295 -0.261388 -0.246328 -0.243830 -0.238195 -0.221488 -0.202639 -0.123307 -0.047946 -0.040763 -0.024968 -0.012103 0.016816 0.053245 0.083982 0.089908 0.093174 0.098703 0.120441 0.130862 0.138500 0.142721 0.148063 0.148774 0.158567 0.160180 0.169550 0.172495 0.183102 0.202742 0.213225 0.233969 0.235528 0.237474 0.247643 0.248938 0.256261 0.266964 0.274332 0.306553 0.312048 0.325304 0.339588 0.352077 0.363704 0.372183 0.380314 0.385842 0.394954 0.402984 0.406222 0.428428 0.432998 0.440780 0.446856 0.461410 0.500969 0.514713 0.529321 0.535502 0.554744 0.597043 0.609273 0.620373 0.630537 0.644946 0.676559 0.685540 0.712308 0.740163 0.751595 0.768885 0.785577 0.797424 0.806247 0.822281 0.830632 0.876303 0.893642 0.933248 0.953259 0.963584 0.973738 1.009389 1.026988 1.053381 1.066694 1.072356 1.075217 1.079376 1.099033 1.103679 1.175663 1.188257 1.232751 1.298451 1.303114 1.374935 1.394331 1.464738 1.536365 5.065019 5.072332 5.108852 7.266787 22.294054 22.506259 22.532920 22.576959 22.618209 22.635020 22.669457 22.689731 22.784594 31.502457 41.402337 41.425878 191.488368 121.097986 29.119232 29.119666 22.047452 15.954155 15.955363 15.955514 15.956318 15.954964 15.954799 15.953641 15.955845 15.956048 18.405293 17.467349 17.473425 17.476593 2.599143 2.861710 1.833415 1.581389 1.588493 1.776256 1.664324 1.384385 1.609530 2.428716 1.529012 1.498061 1.386253 1.491881 1.235096 1.744986 1.499552 1.413945 1.266635 1.260127 1.373834 2.031587 0.938774 1.248546 1.181896 1.180367 1.151676 1.425691 1.467315 1.881750 1.504970 2.181806 2.239821 2.310884 1.287857 1.767745 2.703470 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495.224294 9.492621424405D+02 PT5387S Sat Mar 3 20:31:55 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 1.259072 -0.580965 -0.537586 -0.849266 0.382033 0.323323 -0.571773 0.500209 -0.398425 -0.447024 -0.849385 -0.828729 -0.828128 0.299112 0.381933 0.233576 0.239096 0.228788 0.232236 0.243913 0.294518 0.295888 0.288195 0.225857 0.240148 0.223384 0.00000 -9.94989 -9.92826 -9.92268 -9.91333 -9.91249 -9.91123 -9.90357 -9.89579 -7.87404 -5.89427 -5.89223 -5.89049 -0.96524 -0.87733 -0.84648 -0.77539 -0.72114 -0.71346 -0.66699 -0.65986 -0.60090 -0.58774 -0.54761 -0.53257 -0.45965 -0.45578 -0.43779 -0.42950 -0.42633 -0.41627 -0.39802 -0.38995 -0.38075 -0.37864 -0.37415 -0.36588 -0.36193 -0.33761 -0.31749 -0.31579 -0.31077 -0.26929 -0.26139 -0.24633 -0.24383 -0.23820 -0.22149 -0.20264 -0.12331 -0.04795 -0.04076 -0.02497 -0.01210 0.01682 0.05324 0.08398 0.08991 0.09317 0.09870 0.12044 0.13086 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H 1S|2S 0.74111 1.22726 0.97867 1.00505 1.16286 0.57426 1.79708 1.79660 1.79601 0.20973 0.20913 0.20981 0.69334 0.69415 0.68023 0.45917 0.36615 0.44030 1.13289 0.85892 0.97963 1.01745 1.08166 1.04492 1.12381 0.43801 0.42359 0.44742 1.13289 0.85889 0.98189 1.01999 1.12410 0.95367 1.17376 0.44674 0.36476 0.47192 1.15990 0.83024 0.87389 0.91724 0.90309 0.96037 1.01368 0.18374 0.22674 0.46049 1.17438 0.81395 0.75912 0.38650 0.81140 0.91881 0.84293 -0.00619 0.03832 0.08589 1.17441 0.81395 0.75669 0.39845 0.90950 0.87127 0.79049 -0.10288 -0.04681 0.07707 1.17439 0.81393 0.75567 0.55724 0.90818 0.89142 0.80829 0.11073 0.18505 0.23644 1.17442 0.81406 0.75900 0.38467 0.89992 0.87724 0.79706 -0.19363 -0.07112 0.08798 1.17440 0.81404 0.75401 0.53816 0.90443 0.89736 0.81103 0.07204 0.17972 0.23694 1.17442 0.81404 0.75490 0.55531 0.92410 0.88283 0.79462 0.20608 0.11109 0.19512 1.17418 0.81432 0.71996 0.74327 0.93028 0.88683 0.91951 0.25616 0.17625 0.22096 1.17432 0.81424 0.73809 0.78481 0.89251 0.94172 0.85120 0.18535 0.20917 0.14544 1.17419 0.81433 0.72357 0.73097 0.91848 0.88903 0.92553 0.22440 0.17353 0.22982 0.51321 0.24106 0.49636 0.20941 0.51604 0.25128 0.51578 0.25057 0.50427 0.23366 0.50744 0.26326 0.51039 0.25061 0.50120 0.21491 0.50130 0.22110 0.50184 0.22684 0.50931 0.26442 0.50608 0.24924 0.51066 0.26731 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.959097 -0.548304 -0.528609 -0.529368 0.174881 0.357855 -0.441342 0.470403 -0.382133 -0.412497 -0.841723 -0.736847 -0.803856 0.245728 0.294228 0.232682 0.233651 0.262068 0.229301 0.238998 0.283888 0.277600 0.271315 0.226268 0.244685 0.222031 0.00000 -5.73695777e-01 2.36452130e-01 -1.35102362e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4582 0.6010 -3.4340 3.7788 -77.0529 -79.8458 -91.0931 -3.0133 -13.8064 5.4535 5.6111 2.8181 -8.4292 -3.0133 -13.8064 5.4535 -47.8034 -38.0300 -15.7281 -19.8447 -49.8744 -35.9425 -19.0984 -20.7723 -8.0842 -9.7533 -2592.7824 -1045.7239 -428.2575 -98.6791 -209.9450 4.1919 -115.3637 -67.3549 -123.3855 -628.4878 -557.5129 -240.8734 -43.2223 -50.2681 -9.2607 0 -953.0666249 6.862E-9 6.529E-5 4.1716815,2.0952245,-6.266906,-2.2403217,-10.2647132,4.0545254 C01 [X(C9H13N1O2S1)] -0.5736958 0.2364521 -1.3510236 @ 0.000215269 0.000139043 0.000015043 -0.000135536 -0.000093537 -0.000116725 -0.000058304 -0.000134776 0.000103301 0.000115197 0.000104141 -0.000137491 -0.000298320 -0.000082439 0.000096407 0.000137650 0.000021584 -0.000055383 0.000057192 0.000012258 0.000006652 -0.000018537 0.000006308 0.000003997 -0.000059737 -0.000013534 -0.000001798 0.000030017 0.000020708 -0.000018756 -0.000025229 0.000022680 0.000027502 -0.000023142 -0.000010664 0.000071133 -0.000009620 -0.000022399 -0.000003050 0.000029475 0.000007326 0.000006816 0.000019867 0.000003477 0.000038559 -0.000000711 0.000001918 -0.000005914 -0.000005560 -0.000004479 -0.000002150 0.000015096 0.000006603 -0.000011691 0.000007231 -0.000013794 -0.000001713 -0.000012089 -0.000009724 -0.000006560 -0.000004840 -0.000006679 -0.000000336 0.000003338 0.000028582 -0.000009154 0.000015776 0.000004970 0.000012450 0.000002848 0.000006651 -0.000007030 0.000001228 0.000001685 -0.000006440 0.000001439 0.000004092 0.000002330 186.16679999999997 AuxInfo=1/0/N:13,11,12,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s7;s6;s8s9;s6;s1;s8;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000266576 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:13,11,12,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s7;s6;s8s9;s6;s1;s8;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17223.inp" -scrdir="/scratch/" chk=000266576-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 000266576 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 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 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| 0.000289 0.000072 0.102441 0.033093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.598572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.3008257728 164 376 164 53 53 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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s7;s6;s8s9;s6;s1;s8;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637934 0.000000 1.628734 2.845606 0.000000 2.055435 3.047184 3.003329 0.000000 2.912569 3.928223 3.199559 1.421979 0.000000 3.835553 4.397210 4.113247 2.504110 1.436891 0.000000 3.556998 4.895715 3.297797 2.426835 1.421294 2.481370 0.000000 4.802055 6.048802 4.262642 3.739284 2.472059 2.888669 1.411797 0.000000 4.999973 5.648798 4.913576 3.757890 2.433883 1.411032 2.808845 2.468627 0.000000 5.397075 6.355814 4.978336 4.235261 2.815700 2.466899 2.423180 1.419023 1.415040 0.000000 4.100917 4.086710 4.758604 2.986947 2.575208 1.518135 3.877466 4.406084 2.554125 3.861489 0.000000 1.903012 2.864208 2.858708 2.995341 4.156307 5.339897 4.508593 5.869066 6.514532 6.738591 5.652977 0.000000 5.827856 7.218567 5.024103 4.974671 3.864613 4.406115 2.550272 1.518101 3.863874 2.560314 5.922808 6.644856 0.000000 3.456419 4.989924 3.151680 2.603545 2.164322 3.459283 1.095496 2.181812 3.903848 3.426916 4.737597 3.970101 2.771560 0.000000 2.432240 2.832835 3.667937 1.041927 2.046892 2.588153 3.311093 4.507232 3.977271 4.746237 2.503867 3.413345 5.848122 3.619848 0.000000 5.849018 6.280976 5.801635 4.659444 3.431679 2.166732 3.905080 3.453563 1.096361 2.173837 2.753614 7.448747 4.732762 5.000176 4.703458 0.000000 6.441518 7.376430 5.899833 5.331694 3.912228 3.450407 3.420117 2.178121 2.174813 1.096609 4.727776 7.792227 2.767072 4.341113 5.824958 2.491389 0.000000 3.516666 3.181546 4.255375 2.966805 2.883886 2.184170 4.217438 4.904117 3.307159 4.515575 1.107056 5.174880 6.384716 4.952661 2.408502 3.558928 5.414643 0.000000 4.408608 4.349321 5.342254 3.021607 2.944260 2.193877 4.290107 4.955710 3.277883 4.520429 1.108495 5.689698 6.458550 5.041206 2.302732 3.487437 5.405226 1.786054 0.000000 5.095763 4.957337 5.611151 4.070013 3.483643 2.167893 4.647296 4.902490 2.646835 4.058395 1.102421 6.720636 6.391659 5.603001 3.600207 2.384077 4.727753 1.782228 1.777000 0.000000 2.442152 3.081604 3.082575 3.974127 5.053767 6.180985 5.350135 6.648309 7.324245 7.526475 6.442648 1.098972 7.337954 4.788151 4.346510 8.236159 8.551951 5.833875 6.559726 7.470942 0.000000 2.446307 3.760566 2.983125 3.052057 4.035410 5.375920 4.065004 5.394104 6.420658 6.433244 5.950453 1.097242 5.986895 3.316703 3.721136 7.432823 7.452154 5.643399 5.994639 7.025036 1.829511 0.000000 2.454698 2.999432 3.759186 3.078527 4.429549 5.520867 4.991429 6.396286 6.800333 7.171222 5.625001 1.097922 7.284578 4.535869 3.219243 7.682348 8.254848 5.175496 5.457637 6.706958 1.826726 1.823514 0.000000 5.976824 7.476848 5.288344 5.052260 4.154541 4.936370 2.764320 2.181959 4.597320 3.398640 6.435826 6.483676 1.104611 2.612258 5.981789 5.530453 3.702248 6.902524 6.825446 7.018660 7.206943 5.688591 7.088001 0.000000 5.796169 7.189445 4.720638 5.331516 4.300013 4.886653 3.005333 2.172374 4.398446 3.156567 6.364211 6.632563 1.106913 3.085016 6.245673 5.248005 3.321561 6.666730 7.012225 6.837790 7.181935 5.996065 7.404057 1.779658 0.000000 6.824784 8.146735 6.033644 5.855313 4.639675 4.925813 3.448102 2.180400 4.101788 2.695282 6.420803 7.712778 1.103747 3.805270 6.654916 4.785369 2.463276 6.992575 6.964611 6.736475 8.424282 7.067086 8.315958 1.787169 1.782907 0.000000 C9H13NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:13,11,12,10,9,7,8,6,5,4,2,3,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s7;s6;s8s9;s6;s1;s8;s7;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0779150 0.4545020 0.3597970 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= 5886 NPrTT= 29231 LenC2= 5451 LenP2D= 17883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.23D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.446905392477 -952.620320831516 -0.173415439039 -952.159405224972 0.460915606543 -952.178043578803 -0.018638353831 -952.949295793551 -0.771252214749 -952.170876141844 0.778419651707 -952.876802482319 -0.705926340474 -952.908329341299 -0.031526858980 -953.064916134193 -0.156586792894 -953.066485580419 -0.001569446226 -953.066602644512 -0.000117064093 -953.066625621439 -0.000022976927 -953.066627636475 -0.000002015036 -953.066544775835 0.000082860640 -953.066542367092 0.000002408743 -953.066545164275 -0.000002797183 -953.066545067861 0.000000096413 -953.066545173433 -0.000000105572 -953.066545199658 -0.000000026224 -953.066545200348 -0.000000000691 -953.066545200391 -0.000000000042 -953.066545200402 -0.000000000012 -953.066545200 22 9.492625362480e+02 -4.046173913787e+03 1.240544006566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 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= 7.26D-15 1.23D-09 XBig12= 1.03D+03 2.76D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 3.27D+02 3.81D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 1.94D+00 1.82D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 7.82D-04 3.96D-03. 54 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 1.29D-07 6.01D-05. 6 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 1.35D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 1.76D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.370 2.555 150.353 -7.500 -2.537 92.357 508.868 -18.462 322.526 10.925 8.775 212.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.300S Sat Mar 3 20:36:43 2018 -88.28181 -18.76907 -18.76689 -14.03739 -9.95125 -9.94988 -9.92825 -9.92268 -9.91333 -9.91249 -9.91122 -9.90357 -9.89579 -7.87403 -5.89426 -5.89222 -5.89048 -0.96524 -0.87732 -0.84648 -0.77539 -0.72113 -0.71345 -0.66699 -0.65986 -0.60090 -0.58774 -0.54761 -0.53257 -0.45965 -0.45578 -0.43779 -0.42949 -0.42633 -0.41627 -0.39802 -0.38995 -0.38075 -0.37864 -0.37415 -0.36589 -0.36193 -0.33761 -0.31749 -0.31579 -0.31077 -0.26929 -0.26138 -0.24632 -0.24382 -0.23819 -0.22149 -0.20264 -0.12330 -0.04794 -0.04076 -0.02495 -0.01209 0.01683 0.05325 0.08399 0.08991 0.09318 0.09871 0.12044 0.13086 0.13850 0.14272 0.14807 0.14877 0.15857 0.16019 0.16956 0.17250 0.18311 0.20274 0.21323 0.23398 0.23552 0.23749 0.24765 0.24893 0.25627 0.26696 0.27433 0.30658 0.31211 0.32531 0.33960 0.35209 0.36371 0.37219 0.38033 0.38590 0.39495 0.40304 0.40624 0.42845 0.43299 0.44077 0.44686 0.46142 0.50097 0.51472 0.52931 0.53551 0.55477 0.59706 0.60929 0.62037 0.63055 0.64494 0.67657 0.68557 0.71230 0.74016 0.75164 0.76888 0.78559 0.79742 0.80625 0.82228 0.83064 0.87634 0.89364 0.93326 0.95326 0.96358 0.97376 1.00937 1.02701 1.05338 1.06669 1.07237 1.07522 1.07937 1.09901 1.10368 1.17566 1.18825 1.23275 1.29846 1.30311 1.37494 1.39433 1.46476 1.53642 5.06504 5.07233 5.10886 7.26680 22.29406 22.50627 22.53292 22.57696 22.61821 22.63502 22.66946 22.68974 22.78460 31.50246 41.40234 41.42589 191.48838 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 S O O N C C C C C C C C C H H H H H H H H H H H H H 0.959287 -0.548355 -0.528708 -0.529524 0.175072 0.357816 -0.441284 0.470465 -0.382168 -0.412530 -0.841712 -0.736833 -0.803882 0.245698 0.294214 0.232682 0.233675 0.262047 0.229289 0.239001 0.283877 0.277586 0.271306 0.226263 0.244680 0.222036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.959287 -0.548355 -0.528708 -0.235310 0.175072 0.357816 -0.195586 0.470465 -0.149486 -0.178855 -0.111374 0.095936 -0.110902 0.00000 6.37555659e-01 -2.07452720e-01 1.32684442e+00 2.22370017e+02 2.55538741e+00 1.50352550e+02 -7.50004815e+00 -2.53686309e+00 9.23574316e+01 -14.1429 -9.6499 -4.8825 -0.0023 -0.0018 -0.0009 6.1744 29.5214 38.9593 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 -4.6303 29.5035 38.9161 64.3087 118.7883 142.9622 153.1952 160.1944 164.9606 169.4826 244.9635 273.9892 292.5365 309.1242 334.6477 341.8789 384.2208 433.8601 462.1903 479.1077 554.0725 575.3106 607.3326 714.4388 727.2206 749.2716 802.5456 825.7855 876.2650 894.5389 911.6270 932.3565 959.4702 976.6141 995.3768 1010.1181 1022.3501 1044.5871 1049.4860 1125.1335 1164.1365 1189.9661 1241.5869 1260.3041 1295.2993 1308.4019 1373.8203 1398.0630 1400.6117 1413.0771 1415.4219 1421.2818 1467.8907 1473.4703 1475.9357 1482.0725 1492.8783 1570.1278 1620.4514 2964.7783 2979.4027 3036.7288 3039.0050 3061.2424 3086.9861 3089.0516 3120.8273 3143.0251 3148.2537 3183.5767 3193.7089 3325.1505 5.2850 1.0337 4.3755 5.6061 3.0302 2.0253 2.0715 2.3609 1.1727 3.9776 4.0011 3.4864 3.3388 4.2131 4.5533 4.3355 7.2637 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