Gaussian 09 GINC-KIMIK2065 CBGUSER 000291710 EM64L-G09RevD.01 10-Apr-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 236.2055999999999 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.3/rA:27S3O1ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2s3;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s9;s10;s4;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14471.inp" -scrdir="/scratch/" chk=000291710.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 000291710 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 1 1 2 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 4 6 5 5 8 20 7 7 9 10 13 14 11 18 12 19 12 21 22 15 23 16 24 17 25 17 26 27 1.7132 1.761 1.2137 1.263 1.4071 1.0172 1.4451 1.4067 1.4014 1.4127 1.4161 1.4109 1.3897 1.0925 1.3848 1.0931 1.4143 1.0926 1.0898 1.3932 1.0853 1.3944 1.0871 1.3989 1.0899 1.3988 1.0902 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 8 2 2 3 1 1 7 5 5 6 4 4 13 6 6 11 7 7 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 20 20 3 7 7 7 9 9 6 10 10 13 14 14 11 18 18 12 19 19 12 21 21 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 105.1433 123.8162 118.4451 117.6397 122.983 122.4095 114.6075 113.2902 127.1054 119.6009 115.6562 122.9747 121.3689 118.4112 121.7764 119.8124 119.0777 120.2652 120.654 118.3813 119.5688 122.0498 121.1871 119.8477 118.9651 120.3828 120.2573 119.3597 119.5646 120.5173 119.9147 119.412 120.9835 119.5955 120.7494 119.4935 119.7571 120.9756 119.3499 119.6745 119.4848 120.2569 120.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 4 4 1 1 20 20 2 2 3 3 1 1 9 9 1 1 7 7 5 5 6 6 4 4 14 14 4 4 13 13 6 6 18 18 7 7 19 19 9 9 21 21 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 26 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 6 6 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 20 7 9 13 14 13 14 6 10 6 10 5 10 5 10 11 18 11 18 12 19 12 19 15 23 15 23 16 24 16 24 12 21 12 21 11 22 11 22 10 22 10 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 82.3874 -93.9035 176.7425 -3.9461 -178.6215 1.4272 -2.3029 177.7458 -179.587 0.5653 0.4309 -179.4167 -0.1068 179.7435 -179.4752 0.3751 -179.5767 -0.2116 -0.3041 179.061 179.6959 -0.2499 -0.1432 179.911 -179.792 -0.4622 0.1602 179.4901 179.8202 0.9142 -0.1304 -179.0364 0.0134 179.8951 -179.3492 0.5325 -0.1519 -179.9943 179.7925 -0.0499 0.2199 -179.9363 -179.6628 0.1809 -0.2857 179.7305 -179.6197 0.3965 0.2265 -179.7043 179.1479 -0.7829 0.3784 -179.9206 -179.6378 0.0631 -0.3489 179.9502 179.5817 -0.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7158 LenP2D= 23364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.01046 0.01386 0.01493 0.01710 0.01818 0.01825 0.01935 0.01964 0.02008 0.02022 0.02053 0.02069 0.02089 0.02103 0.02105 0.02125 0.02131 0.02136 0.02145 0.02173 0.02275 0.05300 0.09614 0.15332 0.15735 0.15851 0.16000 0.16000 0.16001 0.16003 0.16004 0.16011 0.16247 0.17131 0.21940 0.22006 0.22010 0.22096 0.22356 0.23571 0.23729 0.24994 0.25021 0.25476 0.29741 0.32409 0.34332 0.34522 0.34587 0.34801 0.34830 0.34874 0.35207 0.35347 0.35691 0.37607 0.38861 0.40800 0.41240 0.41623 0.43454 0.44431 0.44640 0.44987 0.45280 0.45720 0.46065 0.46406 0.47116 0.47701 0.50764 0.70723 0.84433 1.23912 RFO step: Lambda=-5.32588265D-07. 1 2 0.00138418 0.00000084 0.00000471 0.00000468 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 R27 R28 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.37093 3.51670 2.43597 2.46681 2.67705 1.93047 2.76764 2.68823 2.67443 2.67867 2.69135 2.68439 2.66129 2.06706 2.65118 2.06645 2.68177 2.06960 2.06764 2.66465 2.07423 2.66719 2.06925 2.67380 2.07127 2.67232 2.07116 2.06882 1.73442 2.17809 2.00880 2.05673 2.15424 2.08933 2.03962 2.12960 2.09943 2.05415 2.09777 2.05717 2.12824 2.07048 2.13022 2.08227 2.10693 2.06705 2.10920 2.08339 2.06371 2.13609 2.10859 2.08039 2.09420 2.08505 2.09637 2.10177 2.09697 2.09157 2.09463 2.09169 2.09117 2.10027 2.10611 2.08143 2.09563 2.11219 2.07800 2.09300 2.07709 2.10257 2.10351 1.67897 -1.76892 3.09708 -0.04719 2.88454 -0.27905 0.05689 -3.10670 -3.12660 0.01273 0.01501 -3.12885 0.00287 -3.13636 -3.13611 0.00784 3.14094 0.00095 -0.00322 3.13998 3.13713 -0.00356 -0.00676 3.13572 3.11068 -0.03288 -0.00952 3.13010 -3.11521 0.03763 0.00424 -3.12611 -0.00238 3.13592 3.13757 -0.00732 0.00093 -3.13885 3.14159 0.00181 0.00357 -3.13984 -3.13470 0.00507 0.00772 -3.14107 -3.13190 0.00250 0.00294 -3.13803 3.13323 -0.00775 -0.00053 3.13673 -3.13488 0.00239 -0.00482 3.14110 3.13615 -0.00112 0.00006 0.00002 -0.00010 0.00008 -0.00008 -0.00004 0.00006 0.00015 0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00009 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00008 -0.00001 -0.00002 0.00003 -0.00010 -0.00003 0.00013 0.00031 -0.00020 -0.00012 0.00027 -0.00028 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00000 -0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00015 -0.00004 0.00007 0.00027 0.00003 0.00002 0.00023 -0.00002 0.00006 -0.00018 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00017 0.00007 0.00012 -0.00003 -0.00009 0.00031 0.00001 -0.00032 -0.00003 -0.00025 0.00028 -0.00001 -0.00001 0.00002 0.00016 -0.00004 -0.00012 -0.00002 -0.00002 0.00004 0.00001 -0.00012 0.00011 -0.00011 -0.00002 0.00013 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00111 0.00057 -0.00012 -0.00006 0.00097 0.00113 -0.00077 -0.00060 0.00027 0.00030 0.00003 0.00006 0.00016 0.00014 0.00011 0.00008 -0.00012 -0.00019 -0.00007 -0.00014 -0.00006 -0.00006 -0.00003 -0.00003 0.00024 0.00020 0.00008 0.00004 -0.00024 -0.00031 -0.00008 -0.00015 0.00001 0.00004 0.00008 0.00011 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00002 0.00010 0.00010 -0.00002 0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00018 -0.00041 -0.00025 0.00004 -0.00016 -0.00008 0.00005 0.00010 0.00010 0.00016 0.00004 0.00006 -0.00006 -0.00006 0.00000 -0.00010 -0.00018 0.00001 0.00000 -0.00001 -0.00011 -0.00005 -0.00005 -0.00010 -0.00002 -0.00004 -0.00003 -0.00003 0.00040 -0.00028 -0.00031 0.00011 -0.00033 0.00024 0.00009 0.00024 -0.00004 -0.00019 0.00017 -0.00021 0.00004 0.00004 0.00000 -0.00004 0.00010 0.00005 -0.00015 0.00001 0.00000 -0.00001 0.00008 -0.00007 -0.00001 -0.00005 0.00007 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00023 -0.00158 -0.00006 0.00021 -0.00225 -0.00244 -0.00033 -0.00052 0.00071 0.00085 0.00086 0.00100 0.00074 0.00058 0.00047 0.00031 -0.00041 -0.00038 -0.00015 -0.00012 -0.00044 -0.00016 -0.00029 -0.00001 -0.00032 -0.00028 -0.00014 -0.00010 0.00025 0.00018 0.00006 -0.00001 -0.00004 -0.00008 -0.00007 -0.00010 0.00009 0.00018 -0.00020 -0.00012 0.00007 -0.00001 0.00010 0.00002 0.00015 0.00009 0.00012 0.00005 0.00000 -0.00001 0.00007 0.00005 -0.00009 -0.00013 -0.00003 -0.00006 0.00002 0.00005 0.00003 0.00007 0.00032 -0.00045 -0.00018 0.00031 -0.00013 -0.00006 0.00028 0.00008 0.00015 -0.00002 0.00001 0.00004 -0.00008 -0.00002 0.00002 -0.00005 -0.00014 0.00000 -0.00002 0.00000 -0.00008 -0.00005 -0.00005 -0.00010 -0.00003 -0.00005 -0.00003 -0.00003 0.00040 -0.00015 -0.00011 0.00021 -0.00021 0.00021 0.00000 0.00054 -0.00003 -0.00052 0.00014 -0.00046 0.00032 0.00003 -0.00001 -0.00002 0.00026 0.00001 -0.00028 -0.00001 -0.00002 0.00003 0.00009 -0.00019 0.00010 -0.00016 0.00005 0.00010 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00088 -0.00101 -0.00018 0.00015 -0.00129 -0.00131 -0.00109 -0.00111 0.00098 0.00115 0.00089 0.00106 0.00090 0.00072 0.00058 0.00040 -0.00053 -0.00057 -0.00021 -0.00025 -0.00050 -0.00022 -0.00033 -0.00005 -0.00008 -0.00008 -0.00006 -0.00006 0.00001 -0.00013 -0.00002 -0.00015 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00019 -0.00023 -0.00010 0.00012 -0.00001 0.00011 -0.00002 0.00012 0.00008 0.00012 0.00008 0.00003 0.00001 0.00017 0.00015 -0.00011 -0.00013 -0.00007 -0.00009 0.00004 0.00006 0.00005 0.00007 3.37125 3.51624 2.43579 2.46712 2.67691 1.93041 2.76792 2.68831 2.67458 2.67865 2.69135 2.68443 2.66121 2.06704 2.65119 2.06640 2.68162 2.06960 2.06762 2.66464 2.07415 2.66714 2.06920 2.67370 2.07124 2.67227 2.07112 2.06879 1.73482 2.17795 2.00869 2.05694 2.15403 2.08954 2.03962 2.13015 2.09940 2.05363 2.09790 2.05671 2.12857 2.07051 2.13021 2.08225 2.10719 2.06707 2.10893 2.08338 2.06370 2.13611 2.10868 2.08020 2.09430 2.08490 2.09642 2.10187 2.09695 2.09161 2.09462 2.09169 2.09115 2.10029 2.10613 2.08143 2.09560 2.11219 2.07802 2.09298 2.07711 2.10255 2.10351 1.67809 -1.76993 3.09690 -0.04704 2.88325 -0.28036 0.05580 -3.10782 -3.12562 0.01389 0.01590 -3.12778 0.00377 -3.13564 -3.13553 0.00824 3.14041 0.00038 -0.00343 3.13973 3.13663 -0.00379 -0.00709 3.13568 3.11061 -0.03296 -0.00958 3.13004 -3.11520 0.03750 0.00422 -3.12626 -0.00242 3.13588 3.13758 -0.00731 0.00099 -3.13866 3.14136 0.00171 0.00368 -3.13986 -3.13459 0.00505 0.00784 -3.14098 -3.13178 0.00258 0.00297 -3.13802 3.13339 -0.00760 -0.00065 3.13660 -3.13495 0.00230 -0.00478 3.14116 3.13620 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000058 0.005060 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.545916e-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 R27 R28 1 1 2 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 4 6 5 5 8 20 7 7 9 10 13 14 11 18 12 19 12 21 22 15 23 16 24 17 25 17 26 27 1.7838 1.861 1.2891 1.3054 1.4166 1.0216 1.4646 1.4225 1.4152 1.4175 1.4242 1.4205 1.4083 1.0938 1.4029 1.0935 1.4191 1.0952 1.0942 1.4101 1.0976 1.4114 1.095 1.4149 1.0961 1.4141 1.096 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 1 1 8 2 2 3 1 1 7 5 5 6 4 4 13 6 6 11 7 7 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 8 20 20 3 7 7 7 9 9 6 10 10 13 14 14 11 18 18 12 19 19 12 21 21 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 99.3748 124.7955 115.0956 117.8418 123.4287 119.7097 116.8617 122.0172 120.2886 117.694 120.1931 117.8673 121.9394 118.6299 122.0528 119.3054 120.718 118.4334 120.8485 119.3692 118.2419 122.3888 120.8132 119.1976 119.989 119.4646 120.113 120.4223 120.1478 119.8384 120.0137 119.8451 119.815 120.3367 120.6713 119.2569 120.0706 121.0194 119.0608 119.9198 119.0086 120.4685 120.5224 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 4 4 1 1 20 20 2 2 3 3 1 1 9 9 1 1 7 7 5 5 6 6 4 4 14 14 4 4 13 13 6 6 18 18 7 7 19 19 9 9 21 21 8 8 23 23 8 8 24 24 13 13 25 25 14 14 26 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 6 6 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 20 7 9 13 14 13 14 6 10 6 10 5 10 5 10 11 18 11 18 12 19 12 19 15 23 15 23 16 24 16 24 12 21 12 21 11 22 11 22 10 22 10 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 96.1979 -101.3516 177.4498 -2.7035 165.272 -15.9887 3.2597 -178.0009 -179.1407 0.7296 0.8598 -179.2698 0.1646 -179.7004 -179.6859 0.4491 179.9625 0.0543 -0.1843 179.9075 179.7445 -0.2042 -0.3875 179.6638 178.2291 -1.8839 -0.5456 179.3414 -178.4883 2.1561 0.2428 -179.1128 -0.1363 179.6748 179.7696 -0.4193 0.0533 -179.8429 179.9998 0.1036 0.2044 -179.8998 -179.6053 0.2905 0.4421 -179.9698 -179.4447 0.1434 0.1685 -179.7961 179.5207 -0.4439 -0.0306 179.7215 -179.6154 0.1368 -0.2762 179.9717 179.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.3/rA:27S3O1ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s2s3;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s9;s10;s4;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.937758 0.000000 2.030396 2.176514 0.000000 1.713186 5.628480 3.726006 0.000000 2.746795 1.213735 1.262960 4.423686 0.000000 1.760982 3.545701 2.582896 2.759038 2.414053 0.000000 2.653080 2.332759 2.281113 4.039115 1.445138 1.406718 0.000000 2.756496 6.531378 4.694626 1.407135 5.337568 3.531224 4.843324 0.000000 2.835974 4.747748 3.984040 3.102079 3.712148 1.401431 2.427025 3.552330 0.000000 4.003675 2.869047 3.598836 5.216658 2.511248 2.458339 1.412682 5.902608 2.834367 0.000000 4.088230 5.011940 4.829681 4.490859 4.214372 2.405907 2.771707 4.861594 1.389722 2.428802 0.000000 4.554375 4.245178 4.681401 5.383958 3.751433 2.803237 2.402717 5.896485 2.442798 1.384781 1.414323 0.000000 4.040944 7.887129 6.030350 2.425185 6.681630 4.738811 6.110615 1.416093 4.493168 7.089421 5.719654 6.911050 0.000000 3.111816 6.369948 4.710788 2.462068 5.257235 3.679761 4.799969 1.410933 3.765543 5.781315 4.920366 5.819205 2.445960 0.000000 5.183995 8.898672 7.103038 3.699969 7.715648 5.764898 7.102502 2.427634 5.394349 7.992852 6.490874 7.715946 1.393249 2.805019 0.000000 4.505716 7.603534 6.037123 3.722799 6.536531 4.941383 6.025849 2.422264 4.811535 6.873425 5.806630 6.767038 2.799762 1.394387 2.416503 0.000000 5.382570 8.784658 7.116752 4.214034 7.663511 5.858330 7.075435 2.807340 5.537048 7.906153 6.535314 7.658581 2.427130 2.430733 1.398875 1.398753 0.000000 3.049436 5.690992 4.619800 2.678928 4.581428 2.168118 3.420559 2.890634 1.092458 3.926754 2.161694 3.434932 3.591980 3.321065 4.468113 4.254557 4.756314 0.000000 4.820039 2.617273 3.988909 6.175246 2.751119 3.440404 2.171332 6.896378 3.927208 1.093131 3.433851 2.172352 8.125144 6.707931 9.026356 7.791000 8.886248 5.019607 0.000000 2.372720 6.150611 4.273750 1.017196 4.967251 3.310567 4.571953 2.083923 3.523299 5.699925 4.861715 5.804422 2.576275 3.359423 3.963571 4.504967 4.755454 3.005479 6.661016 0.000000 4.984289 6.088116 5.893742 5.104168 5.306895 3.399336 3.864160 5.299219 2.153229 3.407990 1.092566 2.165793 5.942206 5.386896 6.579094 6.087235 6.649337 2.490508 4.327086 5.394586 0.000000 5.643907 4.958330 5.675415 6.438772 4.653951 3.892775 3.399869 6.895765 3.419638 2.150860 2.167817 1.089816 7.851051 6.775265 8.587870 7.628517 8.492967 4.321289 2.514043 6.831260 2.477763 0.000000 4.366865 8.262045 6.374733 2.654037 7.051262 5.100284 6.486890 2.178062 4.833541 7.470031 6.056338 7.273538 1.085273 3.432715 2.151073 3.884985 3.407768 3.897540 8.512965 2.365929 6.244362 8.208299 0.000000 2.710396 5.475860 3.945360 2.724481 4.431867 3.207139 4.100105 2.179879 3.577756 5.104057 4.659192 5.326582 3.438297 1.087143 3.891965 2.150237 3.409959 3.458051 5.941645 3.730790 5.287145 6.293063 4.343037 0.000000 6.149533 9.922739 8.105448 4.573380 8.728907 6.720055 8.085177 3.415172 6.258910 8.944568 7.306172 8.590641 2.150418 3.894935 1.089923 3.404389 2.158296 5.264146 9.996725 4.658012 7.288106 9.426855 2.471104 4.981841 0.000000 5.111081 7.772694 6.384924 4.607275 6.803008 5.428751 6.341416 3.409153 5.347478 7.098342 6.197727 7.024466 3.889930 2.150108 3.404088 1.090179 2.157513 4.940335 7.934443 5.465689 6.483742 7.821801 4.975134 2.465679 4.303999 0.000000 6.438764 9.732681 8.119383 5.299584 8.639230 6.855049 8.035392 3.892919 6.470068 8.799118 7.369817 8.491977 3.409497 3.412392 2.160025 2.159922 1.085581 5.689421 9.763463 5.823227 7.394801 9.266020 4.301642 4.301594 2.486845 2.485501 0.000000 0.8602800 0.2540614 0.2222203 -9.98349 -9.96943 -9.94795 -9.94564 -9.94354 -9.94062 -9.93812 -9.89862 -9.89774 -9.89639 -9.89320 -9.88847 -7.74204 -5.76641 -5.75881 -5.75096 -1.17651 -1.01183 -0.87073 -0.83955 -0.77410 -0.76490 -0.74268 -0.69554 -0.67555 -0.66008 -0.63751 -0.58401 -0.56555 -0.55324 -0.54384 -0.51381 -0.51093 -0.48388 -0.48106 -0.46528 -0.45592 -0.43714 -0.42894 -0.42227 -0.39260 -0.38760 -0.37566 -0.37183 -0.36686 -0.35596 -0.34459 -0.33252 -0.31306 -0.31171 -0.29914 -0.28133 -0.27787 -0.27158 -0.26720 -0.22827 -0.22391 -0.22219 -0.17372 -0.13245 -0.06672 -0.05341 -0.02991 -0.01774 0.02271 0.03837 0.07442 0.08522 0.09398 0.10404 0.11136 0.11356 0.11969 0.12341 0.13265 0.13971 0.14663 0.14837 0.16686 0.17128 0.19743 0.20834 0.21199 0.22324 0.22929 0.23716 0.24402 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14061 -18.81259 -18.80720 -14.22555 -14.01196 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1.402942 1.419129 0.000000 4.118982 8.385015 6.642741 2.443076 7.110561 4.940530 6.343614 1.424199 4.590942 7.258556 5.767865 7.013170 0.000000 3.220351 6.867101 5.279701 2.482065 5.676304 3.853282 5.030552 1.420521 3.820343 5.959766 4.957940 5.928686 2.454934 0.000000 5.288395 9.421082 7.723535 3.737159 8.171415 6.022504 7.384928 2.456385 5.581105 8.224857 6.631359 7.895844 1.410070 2.827768 0.000000 4.626271 8.110129 6.595526 3.760748 6.968643 5.175331 6.302398 2.450618 4.973171 7.115603 5.948635 6.960649 2.820079 1.411417 2.437696 0.000000 5.507952 9.312508 7.716277 4.263063 8.122932 6.133643 7.380131 2.847166 5.755182 8.174303 6.722184 7.884018 2.454741 2.459469 1.414913 1.414132 0.000000 2.946132 5.779040 4.838499 2.333218 4.659330 2.161850 3.417658 2.789030 1.093843 3.924462 2.181646 3.453342 3.624835 3.285032 4.618346 4.360420 4.938748 0.000000 5.040873 2.394557 3.936760 6.233412 2.640398 3.454533 2.161484 7.048872 3.923283 1.093518 3.446710 2.192622 8.306387 6.905669 9.266786 8.046709 9.163463 5.016987 0.000000 2.402366 6.598332 4.851954 1.021561 5.333481 3.353707 4.690059 2.098140 3.393440 5.738256 4.717340 5.749322 2.600074 3.383656 4.004829 4.547682 4.809096 2.739752 6.726715 0.000000 5.014815 6.081208 6.075847 4.821075 5.355581 3.438809 3.891318 5.175468 2.165065 3.430267 1.095187 2.183359 5.888494 5.333191 6.629305 6.148725 6.756732 2.503507 4.359725 5.151979 0.000000 5.813189 4.826804 5.763856 6.342661 4.636336 3.952285 3.430336 6.931735 3.449068 2.169258 2.187147 1.094150 7.932791 6.871061 8.750579 7.811651 8.706645 4.357785 2.537747 6.759489 2.520594 0.000000 4.422724 8.743089 6.978592 2.665320 7.462818 5.276390 6.694301 2.188322 4.901407 7.608039 6.069606 7.340268 1.097635 3.450398 2.177495 3.917684 3.447425 3.900389 8.663366 2.378684 6.153185 8.252350 0.000000 2.803183 5.947822 4.457239 2.728596 4.812778 3.299798 4.281416 2.182583 3.541565 5.239026 4.632053 5.386045 3.448344 1.095000 3.922733 2.179984 3.450489 3.326234 6.105382 3.739276 5.180704 6.344585 4.357044 0.000000 6.247684 10.446269 8.729583 4.609279 9.187474 6.988196 8.374134 3.444928 6.468338 9.185422 7.468444 8.784579 2.168027 3.923799 1.096066 3.434712 2.181166 5.448806 10.244122 4.696250 7.365701 9.604450 2.494799 5.018753 0.000000 5.229623 8.257267 6.887569 4.644651 7.209178 5.651476 6.612986 3.438468 5.514633 7.352175 6.361985 7.239649 3.916056 2.167056 3.433778 1.096009 2.178795 5.056499 8.203994 5.508625 6.581029 8.033286 5.013652 2.496898 4.345391 0.000000 6.573344 10.267083 8.714278 5.357778 9.106367 7.154132 8.362243 3.941936 6.730364 9.100146 7.607346 8.761112 3.447105 3.451129 2.184353 2.184223 1.094771 5.924286 10.072616 5.886111 7.564937 9.528512 4.351577 4.354325 2.519241 2.516825 0.000000 0.8635160 0.2285989 0.2037841 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= 192 192 192 192 193 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7077 LenP2D= 22971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1119.71348777617 -1119.39586321155 0.317624564625 -1119.59352493490 -0.197661723354 -1118.77020430773 0.823320627168 -1120.07855463855 -1.308350330823 -1120.06145445160 0.017100186956 -1120.11873056722 -0.057276115623 -1120.13156038742 -0.012829820196 -1120.13327821985 -0.001717832427 -1120.13387254568 -0.000594325831 -1120.13392797202 -0.000055426343 -1120.13393293352 -0.000004961497 -1120.13400475162 -0.000071818100 -1120.13400480048 -0.000000048869 -1120.13400479037 0.000000010119 -1120.13400488236 -0.000000091989 -1120.13400513722 -0.000000254867 -1120.13400514082 -0.000000003598 -1120.13400514111 -0.000000000292 -1120.13400514117 -0.000000000053 -1120.13400514116 0.000000000004 -1120.13400514 21 1.117052184415e+03 -5.149090445892e+03 1.652361012915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.69744134e-01 -1.95512998e+00 4.74495820e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.049974432 0.034310199 0.023726236 -0.086420947 0.035829342 -0.038169030 0.013474047 0.054126966 -0.000442200 0.026655420 -0.037213399 0.011159814 0.005269084 -0.054018591 0.005738179 -0.010779549 -0.002787995 -0.003720236 -0.006908915 -0.013777846 -0.002978288 -0.003420472 0.001131627 0.012127250 0.011474007 -0.003343035 0.005044493 -0.006793687 0.017570769 -0.003848084 -0.003960512 -0.011313960 -0.000600382 -0.003624384 -0.012138909 -0.000702705 -0.001286862 0.002298608 -0.001189723 -0.004654590 0.002906352 -0.001348373 0.008303199 -0.005002139 0.005634540 0.002057493 -0.001144324 -0.009850969 0.007874515 -0.004432691 -0.006225150 0.001410626 0.001082627 0.000887069 -0.000460956 0.001098300 -0.000194203 0.001064481 -0.000217629 0.003850782 0.001071962 -0.001616646 0.000363273 -0.002603152 -0.001370889 -0.001073844 -0.001458054 0.000510951 0.007977617 -0.004220995 0.002341024 -0.001243905 0.003185550 -0.002060947 0.002359916 -0.000126742 0.000183926 -0.004116562 0.004905003 -0.002951691 -0.003165514 0.086420947 0.017476213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.18697360306 -1120.18702303025 -0.000049427190 -1120.18701091478 0.000012115469 -1120.18702336654 -0.000012451756 -1120.18716719966 -0.000143833120 -1120.18716729237 -0.000000092711 -1120.18716738055 -0.000000088180 -1120.18716757381 -0.000000193263 -1120.18716757984 -0.000000006028 -1120.18716757993 -0.000000000092 -1120.18716758049 -0.000000000559 -1120.18716758054 -0.000000000045 -1120.18716758053 0.000000000011 -1120.18716758 13 1.115614413228e+03 -5.068157579533e+03 1.612854834978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.149459 -18.809301 -18.805530 -14.215035 -14.040781 -9.987225 -9.976517 -9.958719 -9.944833 -9.943686 -9.938480 -9.937625 -9.910354 -9.909669 -9.908640 -9.904777 -9.901066 -7.746722 -5.771193 -5.765164 -5.755283 -1.113728 -0.959090 -0.867737 -0.827447 -0.771740 -0.751291 -0.732648 -0.687714 -0.677987 -0.657055 -0.634795 -0.579460 -0.558541 -0.550363 -0.540836 -0.503977 -0.486257 -0.474146 -0.465754 -0.458612 -0.449223 -0.436656 -0.426886 -0.416555 -0.398892 -0.392141 -0.377401 -0.370129 -0.364069 -0.355186 -0.340739 -0.330468 -0.319757 -0.305513 -0.291614 -0.277302 -0.271833 -0.264958 -0.262944 -0.245724 -0.229606 -0.225107 -0.187525 -0.142685 -0.068293 -0.054944 -0.040853 -0.037187 -0.026421 -0.004015 0.069327 0.071334 0.071869 0.095975 0.100031 0.105452 0.111139 0.123101 0.131047 0.136040 0.140903 0.143760 0.156930 0.158512 0.171854 0.198770 0.206217 0.214161 0.221788 0.227661 0.233098 0.244874 0.247681 0.272076 0.273033 0.293402 0.294967 0.303954 0.310697 0.317814 0.323549 0.331349 0.335313 0.342115 0.348012 0.349850 0.359841 0.365152 0.368999 0.374665 0.379595 0.383235 0.388519 0.394881 0.399025 0.411419 0.423423 0.432994 0.436902 0.443466 0.458316 0.468777 0.473220 0.480452 0.500123 0.506117 0.523046 0.546379 0.548987 0.567535 0.577464 0.585433 0.590732 0.604636 0.615290 0.618835 0.632338 0.650163 0.654541 0.665995 0.684538 0.693084 0.701806 0.717797 0.730740 0.745019 0.775479 0.807858 0.831944 0.869469 0.879309 0.903563 0.916446 0.924029 0.943093 0.956614 0.980572 0.984500 0.996179 1.017933 1.038102 1.098125 1.122504 1.127776 1.154758 1.175839 1.229733 1.255654 1.286912 1.327061 1.369377 1.406990 1.462177 1.499533 1.546908 1.738262 5.104350 5.117125 5.264577 7.449611 22.238228 22.279478 22.514267 22.538775 22.541057 22.555926 22.629586 22.632066 22.647196 22.669564 22.745381 22.766546 31.343476 31.492874 41.443387 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74122 1.22705 0.98162 1.00381 1.12562 0.85720 1.78944 1.79262 1.80727 0.21247 0.21194 0.20946 0.58063 0.62295 0.81230 0.36432 0.42292 0.77325 1.13276 0.85882 0.99141 0.93157 0.92842 1.33354 1.02444 0.22788 0.42982 0.34527 1.13278 0.85881 0.99105 0.94111 1.04725 1.16016 1.07301 0.27521 0.35079 0.37682 1.15920 0.83117 0.80074 0.87472 1.00290 1.10934 0.95987 0.35985 0.44836 0.31116 1.15965 0.83047 0.89274 0.65287 0.94616 0.99991 0.96716 0.08513 0.17449 0.27962 1.17446 0.81388 0.74104 0.70506 0.85727 0.91260 0.78844 0.05404 0.11269 0.23072 1.17435 0.81394 0.76335 0.36957 0.92290 0.78740 0.87481 -0.23031 -0.06181 0.13788 1.17445 0.81410 0.77032 0.29105 0.82618 0.80418 0.92145 -0.10211 0.10453 -0.17136 1.17437 0.81407 0.75488 0.52852 0.93667 0.89129 0.79081 0.12082 -0.11483 0.21824 1.17439 0.81405 0.75811 0.55118 0.91755 0.92096 0.77325 0.15590 0.06799 0.20700 1.17445 0.81409 0.75977 0.54654 0.88731 0.94856 0.75638 0.01527 0.15465 0.19495 1.17440 0.81417 0.75590 0.53084 0.90509 0.92393 0.78192 0.07694 0.02982 0.20787 1.17434 0.81416 0.74694 0.53481 0.87673 0.82906 0.92243 0.12172 0.22321 0.18076 1.17433 0.81416 0.74918 0.52224 0.90655 0.82956 0.89458 0.17170 0.24001 0.07607 1.17443 0.81416 0.75776 0.51286 0.88635 0.79132 0.92129 0.12315 0.21137 -0.00094 1.17443 0.81414 0.75734 0.52041 0.87351 0.78471 0.93976 0.01742 0.17884 0.14691 1.17439 0.81422 0.75166 0.52404 0.89376 0.81143 0.90786 0.14922 0.21975 0.01946 0.50764 0.19931 0.50585 0.20625 0.49082 0.17804 0.51398 0.24374 0.51351 0.24247 0.51511 0.26488 0.51255 0.24013 0.51607 0.25957 0.51596 0.25987 0.51564 0.25540 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 27 S O O N N C C C C C C C C C C C C H H H H H H H H H H 0.463898 -0.203924 -0.206988 -0.857316 0.011795 -0.390209 0.447935 0.567215 -0.114851 -0.340394 -0.251974 -0.200872 -0.424165 -0.378371 -0.191738 -0.207456 -0.265787 0.293049 0.287899 0.331134 0.242282 0.244024 0.220007 0.247316 0.224361 0.224172 0.228960 0.00000 3.18333753e-01 -2.02920143e+00 6.35119306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8091 -5.1577 1.6143 5.4647 -104.4911 -116.0028 -97.1257 12.0309 1.4818 1.5470 1.3821 -10.1296 8.7475 12.0309 1.4818 1.5470 48.8089 -120.7442 -28.2785 30.3182 -101.2945 -13.0489 35.0850 -20.4407 -6.4470 -13.2642 -4986.9857 -1542.6478 -502.8772 545.7220 -172.3664 657.2793 27.7541 -157.3190 12.5484 -1180.7274 -901.2488 -343.5084 56.9709 -80.2474 142.5172 0 -1120.1871676 4.97E-9 5.46E-5 1.0275771,-7.5310938,6.5035166,8.9446843,1.1016848,1.1501909 C01 [X(C12H10N2O2S1)] 0.3183338 -2.0292014 0.6351193 @ 0.000033451 -0.000079166 0.000092190 0.000089555 -0.000004504 0.000058214 0.000012525 0.000120202 -0.000028385 0.000157374 -0.000082800 0.000009454 -0.000233799 -0.000101411 -0.000111696 0.000025236 0.000165546 -0.000009668 0.000061466 -0.000097490 0.000035300 -0.000094157 0.000047132 0.000048551 -0.000005620 -0.000028340 -0.000007665 -0.000076382 0.000041123 -0.000014235 -0.000049516 0.000047687 -0.000019170 0.000057776 -0.000032296 0.000024982 0.000024075 -0.000005536 0.000034549 0.000022122 -0.000005457 -0.000054290 -0.000003535 0.000006063 -0.000041651 -0.000006853 0.000001208 0.000020011 -0.000013380 0.000006191 0.000022623 -0.000019137 -0.000023323 -0.000013825 0.000015840 -0.000007365 0.000007298 -0.000020218 0.000017594 -0.000036403 0.000016026 0.000003457 0.000004041 0.000005103 0.000003995 0.000001334 0.000005912 0.000001588 -0.000039567 0.000010266 -0.000011550 0.000014527 -0.000006400 0.000003780 -0.000012608 0.000001756 0.000000574 0.000011094 -0.000009485 0.000013101 0.000005000 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s9;s10;s4;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000291710 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s9;s10;s4;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15190.inp" -scrdir="/scratch/" chk=000291710-Freq.chk nprocshared=4 mem=3GB #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 000291710 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000256 0.000060 0.040984 0.014192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.553837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.5011529919 198 460 198 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s9;s10;s4;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.446392 0.000000 2.558904 2.284665 0.000000 1.783820 6.090674 4.338405 0.000000 3.161174 1.289060 1.305378 4.805851 0.000000 1.860956 3.669369 2.770637 2.779683 2.502838 0.000000 2.879906 2.382852 2.361494 4.151760 1.464573 1.422548 0.000000 2.841291 7.021447 5.299642 1.416631 5.754039 3.683597 5.045979 0.000000 2.850042 4.811303 4.183715 2.916193 3.778878 1.415247 2.428557 3.560993 0.000000 4.208605 2.769270 3.636841 5.241338 2.468810 2.483227 1.417491 6.035891 2.830630 0.000000 4.169367 5.009238 5.004996 4.306531 4.260420 2.454058 2.796180 4.840128 1.408294 2.437380 0.000000 4.719086 4.171985 4.795136 5.303359 3.757907 2.858157 2.434778 5.950374 2.458596 1.402942 1.419129 0.000000 4.118983 8.385016 6.642741 2.443076 7.110561 4.940530 6.343614 1.424199 4.590942 7.258557 5.767866 7.013171 0.000000 3.220351 6.867102 5.279702 2.482064 5.676304 3.853282 5.030552 1.420520 3.820342 5.959767 4.957941 5.928686 2.454933 0.000000 5.288395 9.421083 7.723535 3.737159 8.171415 6.022504 7.384928 2.456386 5.581105 8.224858 6.631360 7.895845 1.410070 2.827768 0.000000 4.626271 8.110128 6.595526 3.760747 6.968642 5.175330 6.302397 2.450618 4.973170 7.115602 5.948635 6.960648 2.820078 1.411417 2.437696 0.000000 5.507952 9.312508 7.716277 4.263062 8.122932 6.133643 7.380130 2.847166 5.755182 8.174303 6.722185 7.884017 2.454741 2.459468 1.414913 1.414132 0.000000 2.946132 5.779040 4.838498 2.333217 4.659329 2.161849 3.417657 2.789030 1.093843 3.924462 2.181646 3.453342 3.624836 3.285031 4.618347 4.360419 4.938748 0.000000 5.040873 2.394557 3.936761 6.233412 2.640398 3.454533 2.161484 7.048872 3.923283 1.093517 3.446710 2.192622 8.306387 6.905669 9.266786 8.046709 9.163463 5.016986 0.000000 2.402366 6.598332 4.851955 1.021561 5.333481 3.353707 4.690059 2.098139 3.393440 5.738257 4.717341 5.749322 2.600074 3.383655 4.004829 4.547682 4.809096 2.739752 6.726715 0.000000 5.014815 6.081208 6.075847 4.821074 5.355581 3.438808 3.891318 5.175467 2.165065 3.430267 1.095186 2.183359 5.888494 5.333191 6.629305 6.148724 6.756732 2.503507 4.359724 5.151979 0.000000 5.813190 4.826804 5.763856 6.342660 4.636336 3.952285 3.430336 6.931734 3.449069 2.169258 2.187147 1.094150 7.932792 6.871061 8.750579 7.811650 8.706644 4.357784 2.537747 6.759489 2.520594 0.000000 4.422724 8.743090 6.978592 2.665320 7.462819 5.276390 6.694301 2.188322 4.901407 7.608039 6.069606 7.340268 1.097635 3.450397 2.177494 3.917683 3.447425 3.900389 8.663366 2.378684 6.153184 8.252350 0.000000 2.803182 5.947822 4.457239 2.728595 4.812777 3.299798 4.281415 2.182583 3.541564 5.239026 4.632054 5.386044 3.448345 1.095001 3.922733 2.179984 3.450489 3.326233 6.105382 3.739275 5.180703 6.344585 4.357044 0.000000 6.247684 10.446269 8.729583 4.609278 9.187474 6.988196 8.374133 3.444927 6.468337 9.185422 7.468445 8.784578 2.168027 3.923798 1.096066 3.434712 2.181166 5.448805 10.244122 4.696249 7.365700 9.604449 2.494798 5.018753 0.000000 5.229622 8.257267 6.887569 4.644650 7.209178 5.651475 6.612986 3.438468 5.514633 7.352175 6.361985 7.239649 3.916056 2.167056 3.433777 1.096009 2.178795 5.056499 8.203994 5.508625 6.581029 8.033286 5.013651 2.496898 4.345390 0.000000 6.573344 10.267083 8.714279 5.357777 9.106367 7.154132 8.362243 3.941936 6.730364 9.100146 7.607347 8.761112 3.447104 3.451129 2.184352 2.184223 1.094771 5.924286 10.072616 5.886110 7.564937 9.528512 4.351576 4.354325 2.519240 2.516825 0.000000 C12H10N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,4,5,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s9;s10;s4;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8635160 0.2285989 0.2037841 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= 8001 NPrTT= 40856 LenC2= 7077 LenP2D= 22971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1119.75201374865 -1119.36426332262 0.387750426029 -1118.07102883550 1.293234487119 -1119.96236248413 -1.891333648634 -1120.05548577307 -0.093123288932 -1119.98237078413 0.073114988937 -1120.16227835319 -0.179907569061 -1120.18412803959 -0.021849686404 -1120.18631372250 -0.002185682903 -1120.18701276612 -0.000699043623 -1120.18704620158 -0.000033435459 -1120.18705603248 -0.000009830896 -1120.18705768466 -0.000001652179 -1120.18713161345 -0.000073928798 -1120.18713123324 0.000000380219 -1120.18713143402 -0.000000200781 -1120.18713149328 -0.000000059261 -1120.18713200003 -0.000000506757 -1120.18713200982 -0.000000009789 -1120.18713201007 -0.000000000249 -1120.18713201011 -0.000000000036 -1120.18713201012 -0.000000000015 -1120.18713201 22 1.115614588323e+03 -5.068157918274e+03 1.612855044949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022950. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.02D-14 1.19D-09 XBig12= 8.32D+02 1.54D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.02D-14 1.19D-09 XBig12= 6.96D+02 7.45D+00. 81 vectors produced by pass 2 Test12= 1.02D-14 1.19D-09 XBig12= 1.96D+00 1.43D-01. 81 vectors produced by pass 3 Test12= 1.02D-14 1.19D-09 XBig12= 1.78D-03 5.33D-03. 71 vectors produced by pass 4 Test12= 1.02D-14 1.19D-09 XBig12= 4.94D-07 7.55D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.19D-09 XBig12= 2.99D-11 8.74D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.19D-09 XBig12= 5.01D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.561 3.976 153.456 -16.905 0.562 118.658 546.338 10.431 343.860 -76.927 7.342 246.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444.300S 2018-04-10T21:21:20.000+02:00 -88.14945 -18.80930 -18.80552 -14.21503 -14.04077 -9.98722 -9.97651 -9.95872 -9.94483 -9.94368 -9.93847 -9.93763 -9.91036 -9.90967 -9.90864 -9.90478 -9.90107 -7.74672 -5.77119 -5.76516 -5.75528 -1.11372 -0.95909 -0.86774 -0.82745 -0.77174 -0.75129 -0.73265 -0.68771 -0.67799 -0.65705 -0.63479 -0.57946 -0.55854 -0.55036 -0.54084 -0.50397 -0.48626 -0.47414 -0.46575 -0.45861 -0.44922 -0.43666 -0.42688 -0.41655 -0.39889 -0.39214 -0.37740 -0.37013 -0.36406 -0.35518 -0.34074 -0.33047 -0.31976 -0.30551 -0.29161 -0.27730 -0.27183 -0.26496 -0.26294 -0.24572 -0.22960 -0.22510 -0.18752 -0.14268 -0.06830 -0.05494 -0.04085 -0.03718 -0.02642 -0.00401 0.06934 0.07133 0.07187 0.09597 0.10003 0.10546 0.11114 0.12312 0.13105 0.13604 0.14091 0.14376 0.15695 0.15852 0.17186 0.19877 0.20627 0.21416 0.22179 0.22764 0.23314 0.24489 0.24775 0.27207 0.27304 0.29340 0.29495 0.30396 0.31075 0.31780 0.32360 0.33135 0.33531 0.34214 0.34801 0.34986 0.35987 0.36518 0.36910 0.37467 0.37959 0.38322 0.38852 0.39489 0.39900 0.41143 0.42342 0.43301 0.43691 0.44347 0.45830 0.46879 0.47322 0.48046 0.50013 0.50614 0.52307 0.54637 0.54899 0.56755 0.57745 0.58544 0.59074 0.60465 0.61532 0.61882 0.63233 0.65015 0.65458 0.66600 0.68454 0.69311 0.70180 0.71782 0.73076 0.74502 0.77550 0.80787 0.83193 0.86945 0.87930 0.90356 0.91645 0.92402 0.94309 0.95660 0.98065 0.98451 0.99618 1.01790 1.03811 1.09816 1.12249 1.12781 1.15482 1.17585 1.22974 1.25567 1.28692 1.32707 1.36939 1.40701 1.46220 1.49953 1.54689 1.73825 5.10437 5.11716 5.26460 7.44962 22.23823 22.27948 22.51427 22.53878 22.54106 22.55593 22.62959 22.63207 22.64720 22.66956 22.74539 22.76654 31.34348 31.49288 41.44339 41.54698 191.70315 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 27 S O O N N C C C C C C C C C C C C H H H H H H H H H H 0.463850 -0.203942 -0.207016 -0.857332 0.011759 -0.390223 0.448055 0.567315 -0.114906 -0.340381 -0.251940 -0.200881 -0.424250 -0.378376 -0.191767 -0.207499 -0.265740 0.293051 0.287912 0.331120 0.242265 0.244047 0.220048 0.247307 0.224375 0.224204 0.228943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N C C C C C C C C C C C C 0.463850 -0.203942 -0.207016 -0.526212 0.011759 -0.390223 0.448055 0.567315 0.178145 -0.052469 -0.009674 0.043166 -0.204201 -0.131069 0.032608 0.016705 -0.036797 0.00000 8.64887111e-01 1.84456008e+00 -6.87020275e-01 2.70560579e+02 3.97622330e+00 1.53456257e+02 -1.69051739e+01 5.62369835e-01 1.18658078e+02 -9.1760 -4.2633 -0.0020 -0.0020 -0.0018 3.0959 25.0722 33.6426 34.1248 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 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|A|A|A 24.9386 33.6389 34.1022 98.0092 122.2997 165.7082 176.5285 198.6879 228.2678 262.4062 288.2129 358.8898 376.7804 406.4640 430.8501 446.0631 466.9364 496.2618 507.3364 535.3025 564.7718 611.1724 640.0367 661.3798 674.8204 692.7257 722.0340 735.0779 759.0641 785.5529 789.4143 825.7255 847.5528 887.7544 892.0787 961.9334 979.7978 981.9274 982.7599 1003.6275 1018.5892 1024.0480 1031.9336 1084.9144 1092.6381 1137.3989 1170.0130 1172.5987 1184.1952 1209.9647 1243.6483 1251.5238 1299.7913 1352.5502 1358.5324 1394.1001 1402.2944 1424.9419 1441.6566 1459.9362 1481.3196 1571.7207 1592.1782 1593.9738 1613.5792 3112.9661 3129.4949 3140.3831 3144.0185 3153.0457 3160.0744 3168.7979 3169.5788 3183.5441 3552.9587 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