Gaussian 09 GINC-KIMIK2022 CBGUSER 000213290 EM64L-G09RevD.01 17-Nov-2017 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 280.2812999999998 0 1 AuxInfo=1/0/N:15,19,12,13,9,10,16,8,7,11,14,18,17,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:31SSOO1N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;;s7;s7;s1;s8s9;s8s10;s5s11;s8;s6s11;s2s5s6;s3s4s14;s2;s9;s10;s12;s13;s15;s15;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22201.inp" -scrdir="/scratch/" chk=000213290.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 000213290 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 19 19 19 7 11 17 19 18 31 18 14 17 16 17 9 10 12 13 15 12 20 13 21 14 16 22 23 18 24 25 26 27 28 29 30 1.7625 1.7476 1.7477 1.7977 1.3653 1.0001 1.2058 1.3577 1.369 1.355 1.3704 1.3967 1.3967 1.4057 1.4059 1.493 1.3962 1.0967 1.3964 1.0909 1.4001 1.4086 1.0888 1.0881 1.5053 1.0985 1.0988 1.1011 1.1001 1.0981 1.0994 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 7 17 18 14 16 1 1 9 12 12 13 7 7 12 7 7 13 1 1 14 8 8 9 8 8 10 5 5 11 8 8 8 24 24 25 6 6 11 2 2 5 3 3 4 2 2 2 28 28 29 1 2 3 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 19 31 17 17 9 10 10 13 15 15 12 20 20 13 21 21 14 16 16 9 22 22 10 23 23 11 18 18 24 25 26 25 26 26 11 27 27 5 6 6 4 14 14 28 29 30 29 30 30 102.9325 104.0062 112.392 115.8796 117.0163 120.179 118.3765 121.3522 119.6456 120.1825 120.1678 119.19 120.9272 119.8828 119.255 120.8346 119.9099 119.2961 122.9482 117.6776 120.3209 120.0708 119.6082 120.2351 119.9916 119.7733 122.5075 117.1146 120.3563 112.4963 112.4161 110.6312 106.8866 107.0771 107.0109 121.2422 116.8347 121.9231 119.4533 114.8698 125.6769 121.9504 109.8756 128.171 107.8503 112.2325 112.2314 108.7043 108.6879 107.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 11 11 7 7 19 19 17 17 17 31 31 17 17 14 14 17 17 16 16 1 1 10 10 1 1 9 9 13 13 15 15 12 12 15 15 12 12 12 13 13 13 7 7 20 20 7 7 21 21 1 1 16 16 1 1 14 14 5 5 11 11 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 7 7 11 11 17 17 19 19 19 18 18 14 14 17 17 16 16 17 17 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 9 10 14 16 5 6 28 29 30 4 14 11 18 2 6 11 27 2 5 12 20 12 20 13 21 13 21 9 22 9 22 10 23 10 23 24 25 26 24 25 26 8 22 8 22 8 23 8 23 5 18 5 18 6 27 6 27 3 4 3 4 74.8027 -108.6427 -101.7288 81.5606 -0.1408 179.8784 -179.5024 60.7887 -59.8145 -0.8379 178.578 -0.028 178.2837 -179.9533 0.0253 0.0448 -179.9479 179.9454 -0.0341 176.5379 -3.4671 0.0878 -179.9171 -176.3155 3.4246 0.1967 179.9368 0.0083 179.8699 -179.2568 0.6048 0.2796 -179.7688 179.5449 -0.5036 -150.8796 -30.1535 89.4145 29.8591 150.5852 -89.8468 -0.1898 179.9479 179.815 -0.0472 -0.3795 179.6689 179.8779 -0.0737 -176.8433 4.8983 0.0399 -178.2185 176.7124 -3.2953 -0.0484 179.944 84.6384 -95.992 -97.0117 82.3579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 186 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9116 LenP2D= 28498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.91D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00401 0.00780 0.00881 0.01080 0.01543 0.01549 0.01837 0.01876 0.01918 0.02030 0.02070 0.02081 0.02098 0.02111 0.02129 0.02134 0.02141 0.02150 0.02193 0.02584 0.03797 0.05072 0.05475 0.07151 0.07283 0.09989 0.10430 0.13537 0.15336 0.15940 0.16000 0.16000 0.16000 0.16001 0.16010 0.16015 0.16020 0.16035 0.16231 0.20347 0.22005 0.22422 0.23147 0.23423 0.24180 0.24575 0.24988 0.24995 0.25002 0.25015 0.25224 0.25321 0.25541 0.26613 0.26865 0.29405 0.30600 0.31838 0.33266 0.33585 0.33687 0.33737 0.33764 0.33833 0.33841 0.33904 0.34058 0.34722 0.34969 0.35051 0.36776 0.41670 0.41788 0.42567 0.45047 0.45272 0.45641 0.46247 0.47545 0.48387 0.49071 0.49883 0.50768 0.51621 0.53899 1.00234 RFO step: Lambda=-5.87870549D-07. 1 2 3 0.00200599 0.00000182 0.00000000 0.00000145 0.00000065 0.00000065 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 R29 R30 R31 R32 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 A46 A47 A48 A49 A50 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 D61 3.51698 3.47525 3.41500 3.55621 2.62012 1.88370 2.36296 2.58239 2.57614 2.56559 2.59425 2.67001 2.66825 2.68380 2.68079 2.86962 2.66873 2.07002 2.67156 2.06918 2.67366 2.68447 2.07257 2.07236 2.85579 2.08645 2.08646 2.09289 2.06908 2.08072 2.07607 2.07601 1.75498 1.75425 1.91587 2.03329 2.02583 2.10340 2.07232 2.10636 2.06263 2.11002 2.11035 2.07893 2.09668 2.10756 2.08422 2.09634 2.10261 2.13686 2.11669 2.02736 2.11977 2.08516 2.07822 2.11432 2.08689 2.08194 2.13519 2.01535 2.13034 1.94762 1.94688 1.93605 1.88620 1.87221 1.87137 2.14405 2.03687 2.10227 2.08448 1.99827 2.20043 2.15674 1.95000 2.17580 1.83757 1.91673 1.91565 1.93691 1.93794 1.91760 1.13250 -2.05924 -1.88438 1.33254 -0.00556 3.13283 -3.12099 1.07589 -1.03401 0.01030 -3.09433 -0.01806 3.05200 3.14018 0.00219 -0.01445 3.12684 -3.12439 0.01375 3.10516 -0.02973 0.01470 -3.12020 -3.09318 0.05548 -0.00181 -3.13634 0.00909 3.14126 -3.11189 0.02028 0.00420 3.13652 3.12518 -0.02568 -2.65494 -0.54321 1.54174 0.50782 2.61956 -1.57868 -0.01848 3.13250 3.11638 -0.01583 -0.00779 -3.14014 3.12671 -0.00564 -3.05290 0.16490 0.01697 -3.04842 3.07097 -0.07031 0.00021 -3.14107 1.21738 -1.88678 -1.99553 1.18350 -0.00003 0.00012 0.00010 -0.00007 0.00021 0.00005 -0.00005 -0.00006 -0.00006 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00005 0.00001 -0.00002 -0.00001 -0.00009 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00002 -0.00006 -0.00002 0.00000 -0.00017 0.00015 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00013 0.00009 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00012 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00026 0.00018 -0.00019 0.00029 0.00000 0.00009 -0.00008 0.00001 -0.00004 0.00006 0.00006 0.00005 0.00000 0.00003 0.00005 -0.00003 0.00002 -0.00005 0.00002 0.00005 0.00004 0.00000 0.00001 0.00010 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00020 0.00005 -0.00011 -0.00004 0.00001 -0.00009 0.00022 -0.00013 -0.00005 0.00003 0.00003 0.00009 -0.00012 0.00003 0.00005 -0.00011 0.00006 -0.00003 0.00013 -0.00008 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00010 0.00010 -0.00020 -0.00003 -0.00004 -0.00003 0.00008 0.00002 0.00002 0.00002 0.00007 -0.00008 -0.00004 0.00005 -0.00001 0.00003 -0.00004 0.00003 0.00007 0.00010 0.00011 -0.00008 -0.00008 -0.00010 0.00058 0.00046 0.00089 0.00054 -0.00003 0.00002 -0.00019 -0.00018 -0.00019 0.00038 -0.00058 0.00004 0.00008 -0.00021 -0.00026 -0.00009 -0.00009 0.00024 0.00029 -0.00018 -0.00027 -0.00006 -0.00016 0.00008 0.00019 -0.00004 0.00007 0.00008 0.00003 0.00009 0.00004 -0.00018 -0.00017 -0.00019 -0.00019 -0.00024 -0.00019 -0.00021 -0.00022 -0.00017 -0.00020 0.00004 0.00009 0.00014 0.00019 0.00016 0.00015 0.00006 0.00005 -0.00021 -0.00027 0.00013 0.00007 0.00024 0.00023 -0.00010 -0.00010 0.00088 -0.00009 0.00093 -0.00004 -0.00007 0.00043 0.00030 -0.00032 0.00038 0.00009 -0.00003 -0.00008 -0.00014 -0.00007 -0.00006 0.00005 -0.00004 0.00004 -0.00003 0.00001 -0.00008 0.00001 -0.00003 -0.00001 -0.00010 0.00002 0.00000 0.00000 -0.00019 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00059 -0.00025 -0.00055 0.00002 -0.00007 -0.00046 0.00043 0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00013 0.00016 -0.00004 -0.00008 0.00012 -0.00017 0.00007 0.00015 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00013 0.00034 -0.00019 -0.00001 -0.00001 -0.00018 0.00009 0.00007 0.00004 -0.00010 0.00009 0.00001 -0.00006 -0.00006 0.00011 -0.00039 0.00013 0.00023 -0.00002 0.00005 0.00015 -0.00008 -0.00008 -0.00002 0.00042 0.00093 -0.00151 -0.00226 -0.00075 -0.00060 -0.00022 -0.00015 -0.00025 -0.00029 0.00044 -0.00066 -0.00039 0.00026 0.00010 -0.00071 0.00096 0.00042 0.00057 0.00037 -0.00045 -0.00017 -0.00098 -0.00020 -0.00068 0.00030 -0.00018 0.00002 0.00032 0.00008 0.00038 0.00011 0.00005 0.00006 -0.00001 -0.00210 -0.00199 -0.00207 -0.00205 -0.00194 -0.00201 0.00001 -0.00029 0.00082 0.00053 -0.00027 -0.00021 0.00021 0.00027 -0.00019 -0.00050 0.00052 0.00021 0.00089 -0.00084 0.00020 -0.00153 -0.00305 -0.00229 -0.00278 -0.00202 -0.00003 0.00069 0.00048 -0.00051 0.00067 0.00009 0.00006 -0.00016 -0.00013 -0.00011 0.00001 0.00011 0.00002 0.00004 0.00000 0.00006 -0.00011 0.00003 -0.00008 0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00009 -0.00006 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00079 -0.00021 -0.00066 -0.00002 -0.00005 -0.00056 0.00065 -0.00007 -0.00002 0.00002 0.00000 0.00007 -0.00025 0.00019 0.00000 -0.00019 0.00019 -0.00020 0.00020 0.00007 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00045 -0.00039 -0.00004 -0.00005 -0.00021 0.00017 0.00008 0.00006 -0.00008 0.00016 -0.00008 -0.00010 0.00000 0.00010 -0.00035 0.00009 0.00027 0.00005 0.00016 0.00026 -0.00017 -0.00016 -0.00012 0.00100 0.00139 -0.00062 -0.00171 -0.00077 -0.00058 -0.00041 -0.00033 -0.00044 0.00008 -0.00014 -0.00062 -0.00031 0.00005 -0.00017 -0.00080 0.00087 0.00065 0.00087 0.00019 -0.00072 -0.00023 -0.00114 -0.00012 -0.00049 0.00027 -0.00011 0.00010 0.00035 0.00017 0.00042 -0.00007 -0.00013 -0.00014 -0.00019 -0.00234 -0.00218 -0.00228 -0.00227 -0.00211 -0.00221 0.00005 -0.00020 0.00096 0.00071 -0.00011 -0.00005 0.00026 0.00032 -0.00040 -0.00077 0.00065 0.00028 0.00113 -0.00061 0.00011 -0.00163 -0.00218 -0.00238 -0.00185 -0.00206 3.51694 3.47593 3.41547 3.55569 2.62078 1.88378 2.36302 2.58223 2.57602 2.56548 2.59425 2.67012 2.66827 2.68384 2.68078 2.86968 2.66861 2.07004 2.67149 2.06919 2.67361 2.68453 2.07257 2.07237 2.85570 2.08640 2.08643 2.09285 2.06910 2.08072 2.07609 2.07603 1.75419 1.75405 1.91521 2.03327 2.02578 2.10284 2.07296 2.10629 2.06260 2.11004 2.11036 2.07899 2.09643 2.10775 2.08422 2.09615 2.10280 2.13665 2.11689 2.02743 2.11975 2.08519 2.07821 2.11437 2.08685 2.08193 2.13516 2.01579 2.12995 1.94758 1.94683 1.93584 1.88637 1.87229 1.87143 2.14397 2.03703 2.10219 2.08439 1.99827 2.20053 2.15639 1.95009 2.17607 1.83762 1.91689 1.91591 1.93674 1.93778 1.91748 1.13349 -2.05785 -1.88500 1.33083 -0.00634 3.13225 -3.12140 1.07556 -1.03445 0.01038 -3.09447 -0.01868 3.05169 3.14024 0.00202 -0.01526 3.12771 -3.12374 0.01462 3.10535 -0.03046 0.01446 -3.12134 -3.09329 0.05499 -0.00155 -3.13645 0.00919 -3.14157 -3.11173 0.02069 0.00413 3.13640 3.12504 -0.02587 -2.65728 -0.54539 1.53946 0.50555 2.61744 -1.58089 -0.01843 3.13230 3.11734 -0.01511 -0.00790 -3.14020 3.12698 -0.00532 -3.05331 0.16413 0.01761 -3.04813 3.07209 -0.07092 0.00031 3.14048 1.21520 -1.88916 -1.99738 1.18145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000047 0.006511 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.596442e-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 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 19 19 19 7 11 17 19 18 31 18 14 17 16 17 9 10 12 13 15 12 20 13 21 14 16 22 23 18 24 25 26 27 28 29 30 1.8611 1.839 1.8071 1.8819 1.3865 0.9968 1.2504 1.3665 1.3632 1.3576 1.3728 1.4129 1.412 1.4202 1.4186 1.5185 1.4122 1.0954 1.4137 1.095 1.4148 1.4206 1.0968 1.0966 1.5112 1.1041 1.1041 1.1075 1.0949 1.1011 1.0986 1.0986 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A46 A47 A48 A49 A50 7 17 18 14 16 1 1 9 12 12 13 7 7 12 7 7 13 1 1 14 8 8 9 8 8 10 5 5 11 8 8 8 24 24 25 6 6 11 2 2 5 3 3 4 2 2 2 28 28 29 1 2 3 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 19 31 17 17 9 10 10 13 15 15 12 20 20 13 21 21 14 16 16 9 22 22 10 23 23 11 18 18 24 25 26 25 26 26 11 27 27 5 6 6 4 14 14 28 29 30 29 30 30 100.5527 100.5113 109.7712 116.4991 116.0717 120.516 118.735 120.6858 118.1798 120.8953 120.9142 119.1138 120.131 120.7541 119.4168 120.1113 120.4707 122.4328 121.2776 116.1589 121.454 119.4708 119.0731 121.1416 119.5701 119.2862 122.3376 115.4709 122.0596 111.5906 111.5478 110.9273 108.0711 107.2695 107.2216 122.8448 116.7043 120.4509 119.432 114.4925 126.0752 123.572 111.7268 124.6644 105.2849 109.8205 109.7587 110.9766 111.0359 109.8703 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 7 7 19 19 17 17 17 31 31 17 17 14 14 17 17 16 16 1 1 10 10 1 1 9 9 13 13 15 15 12 12 15 15 12 12 12 13 13 13 7 7 20 20 7 7 21 21 1 1 16 16 1 1 14 14 5 5 11 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 7 7 11 11 17 17 19 19 19 18 18 14 14 17 17 16 16 17 17 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 9 10 14 16 5 6 28 29 30 4 14 11 18 2 6 11 27 2 5 12 20 12 20 13 21 13 21 9 22 9 22 10 23 10 23 24 25 26 24 25 26 8 22 8 22 8 23 8 23 5 18 5 18 6 27 6 27 3 4 3 64.8873 -117.9857 -107.9671 76.3491 -0.3187 179.4979 -178.8195 61.6437 -59.2445 0.5903 -177.292 -1.0349 174.8667 179.9191 0.1256 -0.8282 179.1546 -179.0143 0.7881 177.9127 -1.7037 0.8421 -178.7743 -177.2259 3.1789 -0.104 -179.6991 0.521 -180.0188 -178.2983 1.1619 0.2405 179.7096 179.0595 -1.4713 -152.1169 -31.1235 88.3354 29.0962 150.0896 -90.4515 -1.0586 179.4792 178.5554 -0.9069 -0.4462 -179.9169 179.1475 -0.3232 -174.9184 9.448 0.9721 -174.6615 175.9536 -4.0286 0.0118 180.0297 69.7505 -108.1043 -114.3354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 280.2812999999998 AuxInfo=1/0/N:15,19,12,13,9,10,16,8,7,11,14,18,17,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:31SSOO1N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;;s7;s7;s1;s8s9;s8s10;s5s11;s8;s6s11;s2s5s6;s3s4s14;s2;s9;s10;s12;s13;s15;s15;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.200814 0.000000 3.575421 5.640278 0.000000 3.487888 5.904042 2.249553 0.000000 4.003567 2.698407 3.085135 3.291082 0.000000 4.032426 2.635730 4.920574 5.089210 2.437276 0.000000 1.762466 6.871279 4.795399 3.831167 4.820866 4.697514 0.000000 4.547781 8.694331 7.219079 5.632540 6.958796 6.714926 2.787006 0.000000 2.744435 7.070422 4.812321 3.243941 4.907167 5.274912 1.396681 2.430386 0.000000 2.719756 7.645517 6.100374 5.223780 5.903416 5.262882 1.396737 2.429816 2.435484 0.000000 1.747645 4.454831 3.263985 3.286969 2.418025 2.408319 2.745770 5.274772 3.381702 3.699672 0.000000 4.036997 8.009681 6.141949 4.363846 6.054601 6.269241 2.408769 1.405651 1.396193 2.804456 4.642667 0.000000 4.020883 8.524940 7.194313 5.981869 6.888282 6.263341 2.409837 1.405945 2.805987 1.396446 4.881174 2.430555 0.000000 2.722007 3.934927 2.351030 2.442031 1.357684 2.762923 3.645209 5.996622 3.816501 4.819327 1.400134 5.087964 5.878543 0.000000 6.040236 9.866188 8.608202 6.873996 8.269751 7.995282 4.279959 1.492999 3.796681 3.796374 6.717316 2.512987 2.513054 7.385319 0.000000 2.777791 3.899113 4.482003 4.571093 2.785932 1.355005 3.494208 5.723131 4.282163 4.031767 1.408584 5.345681 5.151348 2.403465 7.087001 0.000000 4.453848 1.747711 4.301734 4.517791 1.368951 1.370414 5.191525 7.224949 5.484080 6.025722 2.708129 6.532645 6.996513 2.310806 8.498709 2.324018 0.000000 3.026821 5.139701 1.365290 1.205842 2.443797 4.267724 3.869839 6.107586 3.702115 5.224238 2.521219 4.986486 6.199857 1.505292 7.461099 3.795692 3.686132 0.000000 6.894129 1.797658 5.384565 5.667156 2.908820 4.066719 7.601953 9.414761 7.546585 8.593982 5.231034 8.506705 9.450246 4.258851 10.569064 5.113659 2.794076 5.022532 0.000000 2.906280 6.741773 4.033873 2.221650 4.388072 5.261514 2.174372 3.423196 1.096686 3.431069 3.300512 2.162830 3.902669 3.324512 4.674490 4.409142 5.197449 2.886287 6.973406 0.000000 2.861097 7.777665 6.424120 5.894641 6.196860 5.238071 2.168585 3.417669 3.424982 1.090857 3.857428 3.895313 2.158518 5.142329 4.670101 3.964230 6.171498 5.699947 8.870930 4.333850 0.000000 4.896935 8.401351 6.491079 4.479074 6.447971 6.930469 3.395755 2.166820 2.153368 3.893260 5.369576 1.088805 3.418825 5.580315 2.724219 6.130670 7.026021 5.304730 8.717427 2.480537 4.984116 0.000000 4.873625 9.260145 8.190559 7.058111 7.795483 6.922292 3.397035 2.165669 3.894099 2.154792 5.734009 3.417600 1.088117 6.823469 2.722545 5.828615 7.780620 7.229843 10.302054 4.990778 2.480714 4.319766 0.000000 6.546589 10.146003 9.342999 7.703352 8.769169 8.201975 4.811526 2.165803 4.562911 4.063116 7.154822 3.394908 2.689110 7.943049 1.098471 7.326958 8.837995 8.188521 10.996475 5.514069 4.763919 3.720749 2.490624 0.000000 6.552874 9.832727 8.779674 6.868106 8.307692 8.202011 4.810212 2.165066 4.063360 4.560341 7.036545 2.689116 3.393671 7.534200 1.098785 7.424662 8.573086 7.561395 10.418616 4.767940 5.506483 2.492839 3.717806 1.764985 0.000000 6.488168 10.771178 9.024688 7.311673 9.014489 8.852498 4.774426 2.144722 4.284775 4.288181 7.376726 3.034574 3.037720 8.036626 1.101061 7.862763 9.337905 7.959279 11.416140 5.117751 5.119192 3.145847 3.149021 1.768989 1.768486 0.000000 2.989452 4.730804 5.363089 5.421526 3.885498 2.095737 3.518310 5.580078 4.541116 3.664995 2.198446 5.473621 4.777232 3.420214 6.902908 1.100115 3.312454 4.712653 6.100300 4.906164 3.354871 6.372304 5.284995 7.005025 7.363134 7.670238 0.000000 7.971577 2.376482 6.420086 6.714660 4.000809 4.922385 8.655444 10.384834 8.586558 9.610053 6.289304 9.496435 10.433235 5.353947 11.491492 6.067596 3.748679 6.102975 1.098125 8.020677 9.871916 9.671916 11.258691 11.885101 11.296732 12.367806 7.002421 0.000000 6.766690 2.436371 5.219953 5.109591 2.840036 4.333341 7.283503 8.894612 7.037385 8.333903 5.176326 7.908634 9.083119 4.098355 9.980487 5.235274 3.029632 4.676152 1.099425 6.399485 8.740517 8.004728 9.978344 10.463577 9.743111 10.815141 6.258695 1.785761 0.000000 6.731976 2.436464 4.774025 5.432257 2.827879 4.325514 7.646729 9.679292 7.637448 8.717040 5.164215 8.714125 9.675712 4.085502 10.912097 5.225391 3.021246 4.677863 1.099571 6.989965 8.958954 8.951095 10.562945 11.400694 10.819848 11.692905 6.249596 1.785696 1.768147 0.000000 4.169410 6.535742 1.000105 2.386459 3.980859 5.897889 5.261889 7.535292 5.125163 6.593639 4.131928 6.389542 7.615634 3.251929 8.872989 5.415104 5.250674 1.975987 6.114549 4.260461 6.982782 6.633948 8.633264 9.685741 9.018550 9.191564 6.262143 7.116085 5.863538 5.462703 0.000000 0.5354370 0.1683838 0.1543675 -14.02616 -10.05910 -10.00721 -9.98680 -9.97215 -9.95687 -9.93336 -9.92193 -9.92006 -9.91331 -9.90782 -9.90715 -9.90605 -9.89310 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0.89100 0.72656 0.89675 1.06567 0.96545 0.01234 0.25068 0.14285 1.17432 0.81396 0.74072 0.58597 0.85828 0.83505 0.93449 0.04484 0.20360 0.03231 1.17440 0.81403 0.76212 0.36196 0.88844 0.77521 0.92292 -0.08171 0.13683 -0.23061 1.17438 0.81394 0.75717 0.52546 0.91850 0.77886 0.92449 0.09115 0.20219 0.01331 1.17439 0.81400 0.75636 0.51606 0.89505 0.77882 0.94635 -0.02362 0.18189 0.22280 1.17426 0.81394 0.74494 0.52300 0.87243 0.88685 0.88821 0.12034 0.07890 0.13361 1.17437 0.81401 0.75328 0.53691 0.89537 0.79050 0.94172 0.07550 0.21784 0.20374 1.17437 0.81404 0.75339 0.52900 0.90609 0.79739 0.92496 0.17188 0.23948 0.07696 1.17437 0.81384 0.77500 0.35284 0.85257 0.86441 0.86302 0.04110 0.01736 0.11436 1.17416 0.81431 0.72463 0.72331 0.89776 0.92202 0.93139 0.16901 0.22177 0.23996 1.17447 0.81400 0.77601 0.49130 0.83691 0.84686 0.88452 0.12639 0.10680 0.20436 1.17437 0.81416 0.77686 0.53219 0.86640 0.86459 0.84685 0.12458 0.19402 0.23649 1.17454 0.81377 0.80813 0.23644 0.77661 0.85715 0.84459 0.11349 0.13208 0.14282 1.17418 0.81435 0.72595 0.81183 0.92153 0.95180 0.86947 0.22005 0.21324 0.16826 0.50819 0.19615 0.51632 0.22950 0.51861 0.23783 0.51926 0.23889 0.51224 0.26000 0.51207 0.25837 0.50885 0.25188 0.51025 0.22205 0.50579 0.23971 0.50467 0.21277 0.50443 0.21211 0.46729 0.14416 -1.2446 0.7711 1.4043 2.0287 -103.8050 -125.8446 -122.4303 7.2250 9.0456 -1.4821 13.5550 -8.4846 -5.0703 7.2250 9.0456 -1.4821 -61.0381 161.9203 -16.8765 2.0770 2.7052 46.0664 -29.2512 30.3800 31.1973 -15.7275 -6220.8529 -1757.5910 -1049.2685 512.8506 140.7778 683.1396 -47.2539 -11.4909 -83.1149 -1415.1823 -1252.9435 -480.4023 -100.6953 101.7075 211.9387 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 0 0 0 0 280.2812999999998 AuxInfo=1/0/N:15,19,12,13,9,10,16,8,7,11,14,18,17,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:31SSOO1N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;;s7;s7;s1;s8s9;s8s10;s5s11;s8;s6s11;s2s5s6;s3s4s14;s2;s9;s10;s12;s13;s15;s15;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373183 0.000000 4.032795 5.555456 0.000000 3.513107 6.006013 2.324522 0.000000 4.137949 2.746871 2.984036 3.356354 0.000000 4.126817 2.684657 5.009489 5.073863 2.438661 0.000000 1.861105 7.029473 5.302266 3.954617 4.999026 4.730601 0.000000 4.701020 8.813931 7.739926 5.859641 7.158807 6.696945 2.840938 0.000000 2.851401 7.084449 5.282221 3.419061 4.998548 5.144205 1.412906 2.470735 0.000000 2.825617 7.913807 6.630994 5.365117 6.160942 5.424008 1.411980 2.466866 2.454832 0.000000 1.839022 4.537932 3.474603 3.225717 2.436727 2.439927 2.845936 5.392990 3.373652 3.895861 0.000000 4.161605 8.006299 6.610801 4.581574 6.161126 6.122222 2.435643 1.420205 1.412230 2.820721 4.660475 0.000000 4.147375 8.755124 7.725463 6.162388 7.138049 6.369655 2.439914 1.418610 2.827442 1.413730 5.056257 2.435631 0.000000 2.859136 4.000967 2.399476 2.448862 1.366542 2.783658 3.841509 6.223784 3.943791 5.078201 1.414842 5.235263 6.135615 0.000000 6.218923 9.984617 9.137911 7.135742 8.487333 7.980191 4.359324 1.518538 3.861695 3.859794 6.855343 2.556888 2.555756 7.631756 0.000000 2.848276 3.948839 4.657455 4.510046 2.774779 1.357650 3.504896 5.713228 4.141667 4.181780 1.420561 5.209222 5.252167 2.406641 7.091221 0.000000 4.568292 1.807138 4.262199 4.541836 1.363237 1.372817 5.296740 7.310762 5.452535 6.239879 2.731804 6.498533 7.177883 2.321264 8.592656 2.316487 0.000000 3.223141 5.174142 1.386506 1.250426 2.434640 4.290152 4.163505 6.456658 3.996909 5.539379 2.560355 5.297556 6.534792 1.511221 7.831257 3.821284 3.681656 0.000000 7.022394 1.881863 5.053144 5.721789 2.897215 4.123500 7.774533 9.608851 7.611493 8.871582 5.260605 8.584468 9.720912 4.248770 10.781138 5.143828 2.836892 4.941004 0.000000 2.981093 6.665092 4.456715 2.405994 4.394245 5.041906 2.179460 3.463665 1.095405 3.445671 3.196787 2.185497 3.922718 3.366426 4.740944 4.182141 5.070723 3.148893 6.945488 0.000000 2.937784 8.134730 6.951000 6.005858 6.491577 5.518846 2.178048 3.458398 3.445342 1.094964 4.106642 3.915633 2.183468 5.419987 4.738002 4.235766 6.466683 5.995364 9.207080 4.347453 0.000000 5.019728 8.298039 6.912745 4.709616 6.492912 6.696013 3.426313 2.180020 2.168533 3.917452 5.338051 1.096755 3.432018 5.678897 2.761647 5.926377 6.907565 5.590410 8.712445 2.505414 5.012348 0.000000 4.997152 9.547731 8.732440 7.242488 8.079329 7.091447 3.430668 2.179574 3.924063 2.172109 5.942977 3.432836 1.096647 7.104196 2.762233 5.989761 8.013807 7.571907 10.626648 5.019321 2.505471 4.343356 0.000000 6.712194 10.334155 9.882880 7.984841 9.035135 8.242092 4.880758 2.181492 4.623517 4.113120 7.324161 3.434379 2.719082 8.223560 1.104104 7.375245 8.991855 8.576910 11.288039 5.579315 4.817232 3.762291 2.513223 0.000000 6.718643 9.860640 9.270456 7.162703 8.480603 8.087578 4.878670 2.180960 4.119493 4.613399 7.121812 2.727085 3.426426 7.746589 1.104107 7.340617 8.589797 7.924239 10.575270 4.831194 5.563328 2.527809 3.751548 1.787285 0.000000 6.670928 10.876006 9.546484 7.506975 9.202745 8.852032 4.855541 2.175763 4.345853 4.358880 7.511781 3.077233 3.091331 8.256288 1.107507 7.888435 9.420179 8.291376 11.582624 5.174994 5.199218 3.179972 3.208327 1.780909 1.780363 0.000000 2.997987 4.776338 5.580010 5.328242 3.869279 2.092384 3.426347 5.462044 4.308093 3.726225 2.189374 5.233917 4.782577 3.414213 6.802626 1.094909 3.302536 4.735810 6.137253 4.611512 3.584126 6.074136 5.365541 6.941774 7.164034 7.616694 0.000000 8.100679 2.417897 6.074159 6.777554 3.989485 4.974967 8.826293 10.573748 8.645432 9.890277 6.320746 9.565181 10.705715 5.346143 11.697446 6.098293 3.783878 6.023516 1.101068 7.987661 10.215994 9.653163 11.589752 12.176742 11.442506 12.527387 7.042464 0.000000 6.865643 2.479996 4.835085 5.136687 2.802518 4.335916 7.433987 9.084056 7.083805 8.591474 5.164492 7.978730 9.342742 4.055613 10.194176 5.215670 3.026243 4.557605 1.098609 6.345479 9.049207 7.992699 10.293006 10.766359 9.914027 10.966525 6.242653 1.812557 0.000000 6.786869 2.479127 4.403248 5.487483 2.770288 4.311984 7.768777 9.843863 7.698137 8.915353 5.122242 8.794889 9.878719 4.019888 11.102161 5.178664 3.003108 4.569435 1.098576 6.989102 9.189365 8.981885 10.802359 11.645271 10.976733 11.845021 6.203138 1.813175 1.798401 0.000000 4.618461 6.418976 0.996809 2.417407 3.864859 5.959500 5.769692 8.070822 5.614420 7.121420 4.309070 6.883478 8.150961 3.270204 9.419087 5.565182 5.185700 1.962408 5.737676 4.715980 7.501128 7.090207 9.177872 10.236223 9.531141 9.732928 6.461677 6.716158 5.417438 5.078837 0.000000 0.5150644 0.1615315 0.1467225 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= 215 215 215 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9033 LenP2D= 28160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1557.12698676437 -1557.11237025998 0.014616504392 -1557.36221382026 -0.249843560286 -1557.25379620158 0.108417618685 -1557.47359617675 -0.219799975175 -1557.48158284702 -0.007986670270 -1557.48261151539 -0.001028668371 -1557.48281036416 -0.000198848769 -1557.48283444355 -0.000024079386 -1557.48304429353 -0.000209849985 -1557.48304427656 0.000000016975 -1557.48304478668 -0.000000510116 -1557.48304501995 -0.000000233276 -1557.48304507883 -0.000000058880 -1557.48304508269 -0.000000003858 -1557.48304508294 -0.000000000255 -1557.48304508298 -0.000000000035 -1557.48304508304 -0.000000000060 -1557.48304508 18 1.552907787731e+03 -6.874063442698e+03 2.160517578545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89651529e-01 3.03382786e-01 5.52475716e-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 28 29 30 31 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004233288 0.046478845 -0.028856372 0.006645932 -0.031346618 -0.020373844 0.019026051 0.017128342 -0.010434043 -0.043684026 -0.003212531 0.054736257 0.003582602 -0.000982262 0.002102974 0.000236985 -0.005616346 -0.003965192 -0.013396550 -0.008288842 0.005093018 -0.004912943 -0.004187264 0.001790365 0.005675443 0.003623987 0.012497037 -0.004330910 -0.001308457 -0.008771873 0.011220091 -0.014358669 0.003091363 -0.000362047 -0.000809271 0.002681579 -0.003295558 -0.001373837 -0.000827694 0.007761841 -0.008364592 0.004565681 -0.011218946 -0.004622210 0.005149827 0.004601896 -0.007103192 -0.001161409 -0.015242973 0.017818482 0.000864845 0.030511585 -0.001196909 -0.039836082 0.011654220 0.016526844 0.025600827 -0.000649699 -0.000234194 -0.002007755 0.002175578 0.000964523 -0.002446202 -0.001137204 -0.000624616 0.004711522 -0.004099848 -0.002357193 -0.002719097 -0.001355329 -0.001890404 -0.003407953 0.001266868 -0.000420284 0.003663210 -0.003760743 0.002635817 0.000797141 0.001797521 0.001823137 0.002783915 0.000646854 -0.003355465 -0.002215402 -0.002144106 -0.000992877 -0.000119689 -0.000141525 0.000746706 -0.002258639 -0.001304347 -0.005100649 -0.000728315 0.054736257 0.013077265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1557.50272865790 -1557.50282499059 -0.000096332692 -1557.50282085216 0.000004138429 -1557.50282612725 -0.000005275088 -1557.50282620978 -0.000000082534 -1557.50282628800 -0.000000078220 -1557.50282629602 -0.000000008022 -1557.50282629653 -0.000000000512 -1557.50282629660 -0.000000000069 -1557.50282629661 -0.000000000001 -1557.50282630 10 1.551807055343e+03 -6.807680522080e+03 2.128016702580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22732 0.97834 1.00686 1.07684 0.88779 1.78864 1.79870 1.80771 0.21209 0.21108 0.20926 0.57894 0.70038 0.82117 0.26205 0.62820 0.80917 0.74108 1.22729 0.97842 1.00714 1.09467 0.83278 1.79548 1.79861 1.80056 0.21115 0.21077 0.21038 0.66378 0.70276 0.72910 0.47705 0.59902 0.62522 1.13239 0.85934 0.95879 0.88616 1.16924 1.06568 1.20668 0.39059 0.28363 0.42574 1.13256 0.85913 0.97846 0.86649 1.09336 1.22380 1.05028 0.30851 0.41808 0.28993 1.15973 0.83027 0.88614 0.75303 1.00359 0.91464 1.01503 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9.5119 -1.7876 15.0046 -11.2649 -3.7397 9.4025 9.5119 -1.7876 -69.6231 162.0025 -11.5931 3.8638 9.1120 45.2397 -26.1190 31.8128 26.8986 -6.5083 -6534.4010 -1885.4892 -1017.2270 513.5149 75.8205 676.9933 -12.6225 -78.0753 -48.3441 -1486.8017 -1290.1120 -485.2072 -72.2649 76.5379 206.9790 0 -1557.5028263 6.903E-9 6.26E-5 11.1555254,-8.3751602,-2.7803652,6.9905024,7.0718744,-1.3290421 C01 [X(C13H12N2O2S2)] -0.4107433 0.3392435 0.5594215 @ -0.000061143 0.000173519 0.000047478 0.000108134 -0.000046878 0.000066021 0.000184354 0.000110576 -0.000055070 0.000033832 0.000035358 -0.000042175 -0.000029937 -0.000031821 -0.000078960 -0.000023105 0.000007127 0.000056719 -0.000039130 -0.000025003 -0.000115381 0.000008405 0.000004902 -0.000025729 -0.000018883 0.000043532 0.000053656 -0.000023303 -0.000057191 0.000035404 0.000135569 -0.000159370 0.000034237 0.000021607 0.000039502 0.000000303 0.000024908 -0.000004269 0.000016874 -0.000010312 -0.000022285 0.000101900 -0.000034494 -0.000033069 0.000007496 0.000057419 0.000031496 -0.000085321 -0.000097994 0.000139247 -0.000010182 -0.000231611 -0.000200459 0.000004628 -0.000050202 -0.000034519 -0.000084556 0.000038284 -0.000031132 -0.000008227 0.000007924 0.000025531 0.000012910 0.000006080 -0.000005832 -0.000005526 0.000001029 0.000005544 0.000005625 0.000006048 0.000030199 0.000002101 0.000005201 -0.000002197 -0.000019915 0.000028697 0.000002703 0.000008270 -0.000031713 -0.000008366 0.000024856 -0.000001631 0.000002417 -0.000001672 0.000005822 -0.000007304 -0.000003139 0.000008533 -0.000006483 0.000007636 -0.000028389 0.000024524 0.000049740 280.2812999999998 AuxInfo=1/0/N:15,19,12,13,9,10,16,8,7,11,14,18,17,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:31SSOO1N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;;s7;s7;s1;s8s9;s8s10;s5s11;s8;s6s11;s2s5s6;s3s4s14;s2;s9;s10;s12;s13;s15;s15;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000213290 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2812999999998 0 1 AuxInfo=1/0/N:15,19,12,13,9,10,16,8,7,11,14,18,17,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:31SSOO1N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;;s7;s7;s1;s8s9;s8s10;s5s11;s8;s6s11;s2s5s6;s3s4s14;s2;s9;s10;s12;s13;s15;s15;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3126.inp" -scrdir="/scratch/" chk=000213290-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 000213290 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000074 0.153760 0.031117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.3539379118 230 528 230 76 76 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 31 31 31 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 0 0 0 0 280.2812999999998 AuxInfo=1/0/N:15,19,12,13,9,10,16,8,7,11,14,18,17,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:31SSOO1N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;;s7;s7;s1;s8s9;s8s10;s5s11;s8;s6s11;s2s5s6;s3s4s14;s2;s9;s10;s12;s13;s15;s15;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373182 0.000000 4.032795 5.555456 0.000000 3.513107 6.006012 2.324523 0.000000 4.137949 2.746870 2.984036 3.356354 0.000000 4.126817 2.684657 5.009489 5.073864 2.438660 0.000000 1.861105 7.029473 5.302266 3.954617 4.999026 4.730601 0.000000 4.701020 8.813931 7.739926 5.859641 7.158807 6.696945 2.840938 0.000000 2.851401 7.084449 5.282221 3.419060 4.998547 5.144205 1.412906 2.470735 0.000000 2.825618 7.913807 6.630994 5.365118 6.160942 5.424008 1.411980 2.466866 2.454832 0.000000 1.839022 4.537932 3.474603 3.225717 2.436727 2.439926 2.845936 5.392989 3.373652 3.895861 0.000000 4.161605 8.006299 6.610801 4.581573 6.161125 6.122221 2.435643 1.420205 1.412230 2.820721 4.660475 0.000000 4.147376 8.755124 7.725464 6.162388 7.138049 6.369655 2.439914 1.418610 2.827442 1.413730 5.056257 2.435630 0.000000 2.859136 4.000966 2.399476 2.448862 1.366542 2.783658 3.841510 6.223784 3.943791 5.078202 1.414842 5.235263 6.135616 0.000000 6.218923 9.984617 9.137911 7.135742 8.487333 7.980191 4.359324 1.518539 3.861695 3.859794 6.855343 2.556888 2.555755 7.631756 0.000000 2.848277 3.948839 4.657456 4.510046 2.774779 1.357650 3.504896 5.713227 4.141666 4.181780 1.420561 5.209221 5.252166 2.406642 7.091220 0.000000 4.568292 1.807138 4.262199 4.541835 1.363236 1.372817 5.296739 7.310761 5.452535 6.239879 2.731803 6.498532 7.177883 2.321263 8.592655 2.316486 0.000000 3.223140 5.174142 1.386505 1.250426 2.434640 4.290151 4.163506 6.456658 3.996909 5.539380 2.560355 5.297556 6.534792 1.511221 7.831257 3.821284 3.681655 0.000000 7.022394 1.881863 5.053144 5.721789 2.897215 4.123501 7.774534 9.608852 7.611493 8.871583 5.260606 8.584468 9.720912 4.248770 10.781139 5.143828 2.836893 4.941004 0.000000 2.981092 6.665092 4.456715 2.405993 4.394245 5.041906 2.179460 3.463665 1.095405 3.445671 3.196788 2.185497 3.922718 3.366427 4.740944 4.182140 5.070723 3.148893 6.945488 0.000000 2.937785 8.134729 6.951000 6.005858 6.491577 5.518845 2.178048 3.458397 3.445342 1.094963 4.106641 3.915632 2.183468 5.419987 4.738001 4.235766 6.466682 5.995364 9.207080 4.347453 0.000000 5.019728 8.298039 6.912745 4.709616 6.492912 6.696013 3.426313 2.180019 2.168533 3.917452 5.338051 1.096755 3.432017 5.678897 2.761646 5.926377 6.907565 5.590411 8.712446 2.505415 5.012347 0.000000 4.997152 9.547731 8.732439 7.242487 8.079329 7.091447 3.430667 2.179573 3.924063 2.172108 5.942976 3.432836 1.096647 7.104196 2.762233 5.989760 8.013806 7.571907 10.626648 5.019320 2.505471 4.343355 0.000000 6.712194 10.334155 9.882880 7.984841 9.035135 8.242092 4.880758 2.181492 4.623517 4.113120 7.324161 3.434379 2.719082 8.223561 1.104104 7.375244 8.991855 8.576910 11.288040 5.579316 4.817231 3.762290 2.513224 0.000000 6.718643 9.860640 9.270456 7.162703 8.480603 8.087577 4.878670 2.180961 4.119494 4.613399 7.121812 2.727085 3.426426 7.746590 1.104107 7.340617 8.589797 7.924239 10.575270 4.831194 5.563328 2.527808 3.751548 1.787286 0.000000 6.670929 10.876006 9.546484 7.506975 9.202745 8.852032 4.855541 2.175763 4.345854 4.358880 7.511781 3.077234 3.091331 8.256288 1.107507 7.888434 9.420179 8.291377 11.582625 5.174994 5.199218 3.179971 3.208327 1.780909 1.780363 0.000000 2.997988 4.776337 5.580010 5.328241 3.869278 2.092383 3.426347 5.462043 4.308092 3.726225 2.189373 5.233916 4.782577 3.414212 6.802626 1.094909 3.302535 4.735809 6.137253 4.611512 3.584126 6.074136 5.365541 6.941774 7.164034 7.616693 0.000000 8.100679 2.417897 6.074159 6.777555 3.989485 4.974967 8.826293 10.573748 8.645432 9.890278 6.320747 9.565181 10.705716 5.346143 11.697446 6.098293 3.783878 6.023516 1.101067 7.987662 10.215994 9.653164 11.589752 12.176742 11.442506 12.527387 7.042464 0.000000 6.865643 2.479996 4.835085 5.136686 2.802518 4.335916 7.433988 9.084056 7.083804 8.591474 5.164492 7.978729 9.342742 4.055613 10.194176 5.215670 3.026243 4.557604 1.098610 6.345479 9.049206 7.992699 10.293005 10.766359 9.914026 10.966525 6.242653 1.812558 0.000000 6.786868 2.479127 4.403248 5.487483 2.770288 4.311984 7.768777 9.843862 7.698137 8.915353 5.122242 8.794889 9.878719 4.019888 11.102161 5.178665 3.003108 4.569434 1.098577 6.989101 9.189365 8.981886 10.802358 11.645272 10.976733 11.845021 6.203138 1.813176 1.798402 0.000000 4.618461 6.418976 0.996809 2.417408 3.864860 5.959500 5.769692 8.070822 5.614421 7.121420 4.309071 6.883478 8.150961 3.270204 9.419087 5.565182 5.185700 1.962408 5.737676 4.715980 7.501128 7.090208 9.177871 10.236224 9.531141 9.732928 6.461677 6.716158 5.417438 5.078836 0.000000 C13H12N2O2S2 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 0 0 0 0 280.2812999999998 AuxInfo=1/0/N:15,19,12,13,9,10,16,8,7,11,14,18,17,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,17.1/rA:31SSOO1N2N2C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;s1;;s7;s7;s1;s8s9;s8s10;s5s11;s8;s6s11;s2s5s6;s3s4s14;s2;s9;s10;s12;s13;s15;s15;s15;s16;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5150644 0.1615315 0.1467225 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= 10731 NPrTT= 53734 LenC2= 9033 LenP2D= 28160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1557.14607852525 -1557.07721723404 0.068861291204 -1557.34050164125 -0.263284407204 -1557.19758249748 0.142919143763 -1557.47555429358 -0.277971796099 -1557.49952851730 -0.023974223719 -1557.50206979088 -0.002541273576 -1557.50249265455 -0.000422863670 -1557.50254610701 -0.000053452462 -1557.50255183683 -0.000005729820 -1557.50276557241 -0.000213735585 -1557.50276492930 0.000000643114 -1557.50276588202 -0.000000952724 -1557.50276605161 -0.000000169591 -1557.50276607806 -0.000000026444 -1557.50276608022 -0.000000002165 -1557.50276608057 -0.000000000347 -1557.50276608057 -0.000000000005 -1557.50276608059 -0.000000000019 -1557.50276608 19 1.551807373950e+03 -6.807681218479e+03 2.128017140536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035402. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 5.74D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.54D+02 3.94D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 8.12D-01 1.57D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 1.01D-03 3.30D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 3.05D-07 1.05D-04. 18 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 3.46D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 5.39D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.281 3.121 165.191 13.037 6.737 159.045 486.000 3.555 324.030 35.624 26.634 333.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2139S 2017-11-17T07:57:30.000+01:00 -88.10808 -88.10505 -18.83217 -18.79122 -14.03423 -14.03015 -10.06383 -10.01069 -9.99339 -9.97391 -9.96736 -9.94354 -9.92531 -9.92521 -9.91823 -9.91294 -9.91235 -9.91116 -9.89830 -7.70920 -7.70602 -5.73242 -5.72965 -5.72675 -5.72451 -5.71905 -5.71455 -1.04066 -0.96028 -0.93819 -0.84625 -0.79497 -0.77807 -0.73753 -0.71276 -0.68318 -0.67650 -0.65906 -0.63030 -0.60194 -0.59176 -0.56072 -0.55686 -0.52598 -0.50864 -0.48963 -0.45743 -0.43959 -0.42394 -0.42305 -0.41350 -0.41043 -0.40793 -0.39612 -0.38722 -0.38289 -0.38071 -0.37815 -0.35989 -0.35647 -0.34980 -0.34543 -0.32300 -0.31251 -0.31087 -0.30658 -0.30580 -0.29545 -0.28452 -0.27083 -0.25759 -0.24009 -0.23420 -0.22378 -0.21396 -0.20319 -0.10610 -0.08647 -0.06729 -0.05176 -0.04637 -0.00356 0.00688 0.01117 0.02399 0.03100 0.05655 0.08728 0.09138 0.10845 0.11467 0.11877 0.12549 0.13363 0.14413 0.15003 0.15034 0.16067 0.16189 0.16549 0.16905 0.17591 0.19390 0.20130 0.20404 0.21508 0.22850 0.23857 0.24153 0.24382 0.24896 0.25262 0.25413 0.25799 0.27087 0.28270 0.28862 0.29422 0.30557 0.30866 0.32080 0.32937 0.33448 0.33638 0.34676 0.34928 0.35402 0.36593 0.37353 0.38057 0.38217 0.39025 0.39876 0.40068 0.41425 0.41645 0.41967 0.42767 0.43267 0.44218 0.45125 0.46101 0.47198 0.48923 0.49125 0.49714 0.51501 0.53565 0.53937 0.55640 0.57251 0.58620 0.58668 0.59475 0.60723 0.61731 0.62513 0.63235 0.63671 0.66010 0.67328 0.67806 0.70632 0.71310 0.71868 0.73613 0.74364 0.75497 0.76269 0.78256 0.81192 0.82863 0.85085 0.86600 0.87714 0.88315 0.88947 0.91465 0.93865 0.95305 0.95651 1.00565 1.01199 1.04104 1.05008 1.05461 1.07016 1.07879 1.07995 1.08983 1.09628 1.11898 1.17686 1.19337 1.23990 1.25453 1.28744 1.37911 1.40844 1.42474 1.46763 1.58776 1.67112 5.10647 5.11643 5.13996 5.17563 5.18663 5.23210 7.40183 7.51900 22.28631 22.32217 22.43164 22.49023 22.52510 22.54409 22.55488 22.56623 22.61004 22.65020 22.67615 22.68683 22.77959 31.48697 31.51784 41.42651 41.50524 191.65243 191.78367 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 28 29 30 31 S S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.254343 0.294813 -0.378272 -0.220670 0.042963 0.058046 -0.193741 0.448072 -0.193201 -0.270271 -0.217016 -0.377531 -0.373368 0.123227 -0.802711 -0.253999 -0.404317 0.111368 -0.826698 0.292952 0.252275 0.235763 0.234761 0.225989 0.228103 0.238735 0.271699 0.245205 0.280430 0.284047 0.389002 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 18 19 S S O O N N C C C C C C C C C C C C C 0.254343 0.294813 0.010730 -0.220670 0.042963 0.058046 -0.193741 0.448072 0.099751 -0.017996 -0.217016 -0.141768 -0.138606 0.123227 -0.109883 0.017700 -0.404317 0.111368 -0.017016 0.00000 -4.42758667e-01 3.76901044e-01 5.08655796e-01 2.95280749e+02 3.12112498e+00 1.65191218e+02 1.30371520e+01 6.73697252e+00 1.59045463e+02 -9.3356 -5.6296 -4.1810 -0.0028 -0.0026 -0.0024 13.0954 22.9291 27.1228 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 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|A|A|A|A|A|A|A|A|A|A|A|A 12.4633 22.8763 27.1219 31.7639 47.4836 65.3126 93.1563 115.0446 118.3095 120.0976 134.2498 143.0240 227.8304 234.8614 265.1972 290.8816 340.4071 342.4010 354.1208 363.9361 379.5947 397.4416 408.6719 463.3364 495.4508 521.4620 595.3378 601.2551 611.2896 629.3271 658.8556 670.2621 692.5385 712.3329 726.1178 784.8674 802.6568 825.5293 826.7221 855.2372 940.1529 958.2139 977.5853 980.8303 984.8638 987.8894 996.1111 1001.3365 1047.4845 1051.3929 1071.5157 1119.4460 1165.1937 1187.2650 1193.5137 1220.4085 1222.8851 1254.2604 1301.4698 1320.5141 1351.5699 1363.4253 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