Gaussian 09 GINC-KIMIK2028 CBGUSER 000268628 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2693999999998 0 1 AuxInfo=1/0/N:16,17,13,14,15,20,18,9,10,12,19,11,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,17.1,18.1/rA:28SSOO1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;;;;s9;s1s2s10;s1s9;s9;s12;s10;s13;s14s16;s15;s6s7s18;s8s18;s13;s14;s15;s16;s17;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14678.inp" -scrdir="/scratch/" chk=000268628.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 000268628 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 2 2 3 6 7 7 7 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 18 18 11 12 3 4 5 11 26 19 19 27 28 20 10 12 13 11 15 14 16 21 17 22 18 23 17 24 25 19 20 1.7342 1.7398 1.6854 1.4344 1.4472 1.6962 0.9699 1.2147 1.3823 1.0211 1.0087 1.1558 1.4494 1.4161 1.4115 1.3703 1.4673 1.3987 1.3862 1.0909 1.3897 1.0891 1.3404 1.1035 1.4153 1.091 1.0917 1.5196 1.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 5 2 19 19 27 10 10 12 9 9 11 1 1 2 1 1 9 9 9 16 12 12 17 10 10 18 13 13 17 14 14 16 15 15 19 6 6 7 1 2 2 2 2 2 2 3 7 7 7 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 18 18 18 19 19 19 12 4 5 11 5 11 11 26 27 28 28 12 13 13 11 15 15 2 10 10 9 14 14 16 21 21 17 22 22 18 23 23 17 24 24 16 25 25 19 20 20 7 18 18 93.0561 103.968 104.8926 100.7558 120.9433 113.5459 110.0418 116.2355 122.6152 120.2788 117.0805 111.7099 128.8468 119.4428 113.5358 124.5144 121.9498 123.3645 111.3721 125.2631 110.3242 127.8147 121.8591 118.7459 119.9706 121.2828 117.7833 121.04 121.1765 124.6947 114.4424 120.6887 121.006 120.0402 118.9531 121.1628 119.9098 118.9272 120.2775 124.426 115.2498 123.3531 124.0183 112.6264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 8 8 20 20 18 18 1 1 -1 -2 180.1422 estimate D2E/DX2|estimate D2E/DX2 180.2292 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 12 12 11 11 4 5 11 3 3 4 4 5 5 27 27 28 28 12 12 13 13 10 10 13 13 10 10 12 12 9 9 15 15 9 9 11 11 1 1 9 9 9 9 21 21 12 12 22 22 10 10 23 23 13 13 24 24 15 15 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 11 11 12 12 3 3 3 11 11 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 2 10 9 14 26 26 26 1 10 1 10 1 10 6 18 6 18 11 15 11 15 1 14 1 14 16 21 16 21 1 2 1 2 18 23 18 23 17 22 17 22 17 24 17 24 16 25 16 25 19 20 19 20 14 25 14 25 6 7 6 7 179.8567 -0.3281 0.4035 179.8981 24.1973 -103.7127 141.9896 -87.5247 92.6861 23.011 -156.7783 162.1247 -17.6645 179.4415 -0.0407 -2.4506 178.0672 0.1414 -179.8743 -179.5987 0.3857 -0.3778 -179.9077 179.3897 -0.1401 179.8358 0.1458 0.1131 -179.5768 0.1645 179.9755 -179.8203 -0.0093 -73.06 111.7277 106.9231 -68.2892 -179.3654 0.4501 0.0765 179.892 -0.0291 -179.7326 179.6566 -0.0469 0.0107 179.8552 -179.8045 0.04 -170.4601 6.9348 4.4707 -178.1343 -0.0342 -179.8802 179.6725 -0.1735 -114.9367 64.5415 67.439 -113.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 10440 NPrTT= 53092 LenC2= 9115 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.10D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00262 0.00617 0.01120 0.01655 0.01729 0.01822 0.01896 0.01937 0.01955 0.02009 0.02031 0.02068 0.02098 0.02106 0.02165 0.02189 0.02268 0.02685 0.03177 0.04458 0.06521 0.07714 0.08019 0.10836 0.12761 0.14214 0.15613 0.15889 0.15992 0.16000 0.16008 0.16030 0.16063 0.16530 0.18546 0.19445 0.21910 0.22067 0.22689 0.23813 0.24429 0.24676 0.25015 0.25078 0.25414 0.25659 0.27234 0.27845 0.29455 0.31382 0.31866 0.33278 0.34232 0.34627 0.34713 0.34787 0.34934 0.36935 0.38256 0.38713 0.40296 0.41120 0.41725 0.42815 0.44653 0.44807 0.46234 0.46620 0.47823 0.49098 0.53417 0.56748 0.59307 0.65052 0.96577 0.98863 1.31439 RFO step: Lambda=-8.03313477D-08. 1 2 0.00049622 0.00000017 0.00000018 0.00000014 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 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 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 3.39175 3.43921 3.51628 3.04819 3.07310 3.45895 1.89441 2.38621 2.61188 1.93840 1.92803 2.26070 2.75860 2.70766 2.68867 2.62560 2.77696 2.66135 2.65300 2.06593 2.66433 2.06754 2.59338 2.07241 2.68934 2.06795 2.06905 2.88640 2.71114 1.52698 1.91664 1.86653 1.67073 2.09379 1.92405 1.94348 1.88489 2.12822 2.06106 2.08541 1.96921 2.24238 2.07069 1.92640 2.24408 2.11264 2.07657 2.03693 2.16923 1.96514 2.18180 2.13613 2.08241 2.09907 2.10170 2.05500 2.12056 2.10761 2.24184 2.00855 2.02796 2.11099 2.08620 2.08599 2.11078 2.08355 2.08883 2.07971 2.17884 2.02394 2.17400 2.13292 1.97625 3.16643 3.12059 -3.12350 -0.01303 0.00634 -3.11978 1.02297 -1.27503 3.01151 -1.69175 1.48350 0.29065 -2.81729 2.65912 -0.44882 -2.98539 0.15095 0.01571 -3.13114 -0.01030 -3.13899 3.08453 -0.04416 0.00089 3.12748 -3.09899 0.02760 -3.11781 0.02632 -0.02533 3.11880 0.01588 3.12452 -3.13749 -0.02885 -0.89505 2.35708 2.26066 -0.77040 3.11469 -0.02193 -0.00999 3.13658 0.00674 -3.13129 -3.13740 0.00776 -0.00957 3.13881 3.12709 -0.00772 -3.00508 0.09494 0.02494 3.12497 0.01129 -3.13710 -3.13386 0.00093 -2.41634 0.73037 0.76320 -2.37327 -0.00001 0.00001 0.00000 0.00004 -0.00011 0.00012 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00008 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00017 -0.00001 -0.00003 -0.00003 -0.00014 0.00010 -0.00003 0.00000 -0.00009 -0.00001 -0.00003 -0.00002 -0.00002 -0.00006 -0.00002 -0.00005 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00002 0.00005 -0.00018 -0.00007 0.00012 0.00007 0.00017 0.00010 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00006 0.00010 -0.00016 -0.00012 -0.00008 0.00020 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00008 -0.00010 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00001 -0.00002 -0.00009 0.00011 0.00025 0.00017 -0.00011 -0.00016 0.00011 0.00008 -0.00051 -0.00044 -0.00046 0.00016 0.00022 0.00009 0.00015 0.00017 0.00023 -0.00061 -0.00056 0.00014 0.00019 -0.00007 -0.00001 -0.00010 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00016 0.00010 0.00010 0.00004 0.00016 0.00014 0.00023 0.00021 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00015 0.00008 -0.00014 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00023 0.00018 0.00002 -0.00003 -0.00008 0.00005 0.00007 0.00006 -0.00006 0.00027 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00006 -0.00010 0.00004 0.00000 0.00006 -0.00002 0.00003 0.00004 -0.00009 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00012 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00014 -0.00017 -0.00001 -0.00004 0.00023 0.00005 -0.00036 -0.00039 -0.00040 -0.00065 -0.00061 -0.00066 -0.00062 -0.00056 -0.00052 0.00018 0.00026 0.00008 0.00015 0.00032 0.00014 0.00001 -0.00017 -0.00036 -0.00018 -0.00008 0.00009 0.00030 0.00014 -0.00003 -0.00018 -0.00015 -0.00018 0.00002 -0.00002 0.00034 0.00040 0.00014 0.00020 0.00015 0.00007 -0.00004 -0.00012 -0.00009 -0.00004 0.00007 0.00011 -0.00007 -0.00002 0.00001 0.00006 0.00034 -0.00012 0.00027 -0.00019 0.00014 0.00009 0.00010 0.00004 -0.00006 -0.00014 0.00036 0.00029 0.00009 0.00004 0.00004 0.00003 -0.00020 0.00037 -0.00005 -0.00001 -0.00011 -0.00002 -0.00002 -0.00005 0.00002 -0.00007 -0.00003 -0.00006 0.00008 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00007 -0.00003 0.00001 0.00000 -0.00028 -0.00004 0.00011 0.00013 0.00015 0.00013 0.00007 -0.00011 0.00001 -0.00006 0.00004 0.00001 0.00014 -0.00015 -0.00018 -0.00001 0.00018 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00013 -0.00022 0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00015 0.00012 0.00003 -0.00002 -0.00013 0.00015 0.00011 0.00000 -0.00011 -0.00020 0.00033 0.00012 -0.00087 -0.00083 -0.00086 -0.00049 -0.00039 -0.00057 -0.00047 -0.00039 -0.00029 -0.00042 -0.00030 0.00022 0.00034 0.00024 0.00013 -0.00009 -0.00020 -0.00040 -0.00020 -0.00009 0.00011 0.00029 0.00015 -0.00006 -0.00021 0.00002 -0.00008 0.00012 0.00002 0.00050 0.00054 0.00037 0.00041 0.00019 0.00010 -0.00003 -0.00013 -0.00006 -0.00001 0.00009 0.00013 -0.00009 -0.00003 0.00001 0.00006 0.00019 -0.00005 0.00014 -0.00010 0.00013 0.00008 0.00009 0.00004 0.00016 0.00004 0.00038 0.00026 3.39184 3.43925 3.51632 3.04822 3.07289 3.45932 1.89436 2.38620 2.61177 1.93837 1.92800 2.26064 2.75862 2.70759 2.68863 2.62555 2.77704 2.66131 2.65300 2.06591 2.66433 2.06753 2.59335 2.07239 2.68930 2.06794 2.06904 2.88640 2.71107 1.52695 1.91665 1.86652 1.67045 2.09376 1.92416 1.94360 1.88504 2.12835 2.06113 2.08529 1.96922 2.24232 2.07073 1.92641 2.24422 2.11248 2.07639 2.03692 2.16941 1.96515 2.18180 2.13613 2.08238 2.09908 2.10172 2.05499 2.12058 2.10761 2.24197 2.00833 2.02805 2.11099 2.08619 2.08600 2.11079 2.08354 2.08883 2.07956 2.17896 2.02397 2.17398 2.13279 1.97640 3.16654 3.12059 -3.12361 -0.01323 0.00667 -3.11966 1.02210 -1.27586 3.01065 -1.69224 1.48311 0.29008 -2.81776 2.65873 -0.44911 -2.98581 0.15065 0.01593 -3.13080 -0.01006 -3.13886 3.08444 -0.04437 0.00050 3.12728 -3.09908 0.02770 -3.11752 0.02646 -0.02539 3.11859 0.01590 3.12443 -3.13736 -0.02883 -0.89455 2.35761 2.26103 -0.76999 3.11488 -0.02183 -0.01002 3.13645 0.00668 -3.13131 -3.13731 0.00789 -0.00966 3.13877 3.12710 -0.00765 -3.00489 0.09490 0.02508 3.12486 0.01142 -3.13703 -3.13377 0.00096 -2.41617 0.73042 0.76358 -2.37301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000019 0.002284 0.000496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.195757e-08 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 1 1 2 2 2 2 3 6 7 7 7 8 9 9 9 10 10 12 13 13 14 14 15 15 16 16 17 18 18 11 12 3 4 5 11 26 19 19 27 28 20 10 12 13 11 15 14 16 21 17 22 18 23 17 24 25 19 20 1.7948 1.82 1.8607 1.613 1.6262 1.8304 1.0025 1.2627 1.3821 1.0258 1.0203 1.1963 1.4598 1.4328 1.4228 1.3894 1.4695 1.4083 1.4039 1.0932 1.4099 1.0941 1.3724 1.0967 1.4231 1.0943 1.0949 1.5274 1.4347 -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 = -0.0001|-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 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 11 3 3 3 4 4 5 2 19 19 27 10 10 12 9 9 11 1 1 2 1 1 9 9 9 16 12 12 17 10 10 18 13 13 17 14 14 16 15 15 19 6 6 7 1 2 2 2 2 2 2 3 7 7 7 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 18 18 18 19 19 19 12 4 5 11 5 11 11 26 27 28 28 12 13 13 11 15 15 2 10 10 9 14 14 16 21 21 17 22 22 18 23 23 17 24 24 16 25 25 19 20 20 7 18 18 87.4896 109.8151 106.9443 95.7259 119.9655 110.2399 111.353 107.9965 121.9383 118.0901 119.4849 112.8275 128.479 118.642 110.3745 128.5763 121.0451 118.9787 116.7073 124.2877 112.5943 125.0082 122.3914 119.3135 120.2676 120.4187 117.7429 121.4992 120.7573 128.4482 115.0816 116.1935 120.9509 119.5303 119.5185 120.939 119.3786 119.6813 119.1588 124.8384 115.9634 124.561 122.2075 113.2308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 8 20 18 1 -1 181.4232 -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 12 12 11 11 4 5 11 3 3 4 4 5 5 27 27 28 28 12 12 13 13 10 10 13 13 10 10 12 12 9 9 15 15 9 9 11 11 1 1 9 9 9 9 21 21 12 12 22 22 10 10 23 23 13 13 24 24 15 15 20 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 11 11 12 12 3 3 3 11 11 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 2 10 9 14 26 26 26 1 10 1 10 1 10 6 18 6 18 11 15 11 15 1 14 1 14 16 21 16 21 1 2 1 2 18 23 18 23 17 22 17 22 17 24 17 24 16 25 16 25 19 20 19 20 14 25 14 25 6 7 6 -178.9635 -0.7468 0.3632 -178.7504 58.6118 -73.054 172.5466 -96.9302 84.998 16.6529 -161.4189 152.3565 -25.7152 -171.0502 8.6486 0.9002 -179.401 -0.5903 -179.8512 176.7304 -2.5305 0.0512 179.1914 -177.559 1.5811 -178.6376 1.5079 -1.4515 178.694 0.9098 179.0215 -179.7647 -1.6529 -51.2824 135.0506 129.5264 -44.1407 178.4585 -1.2567 -0.5722 179.7126 0.386 -179.4099 -179.7597 0.4444 -0.5484 179.8403 179.169 -0.4422 -172.1783 5.4398 1.4292 179.0473 0.647 -179.7429 -179.5571 0.053 -138.4459 41.8472 43.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2693999999998 AuxInfo=1/0/N:16,17,13,14,15,20,18,9,10,12,19,11,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,17.1,18.1/rA:28SSOO1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;;;;s9;s1s2s10;s1s9;s9;s12;s10;s13;s14s16;s15;s6s7s18;s8s18;s13;s14;s15;s16;s17;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019899 0.000000 3.663332 1.685355 0.000000 3.272331 1.434382 2.462706 0.000000 4.194117 1.447167 2.487648 2.507278 0.000000 7.296419 6.014126 6.661050 7.263839 4.923044 0.000000 6.561538 4.471995 5.141407 5.600923 3.125516 2.287502 0.000000 5.412742 5.356025 6.693057 6.147809 4.884446 3.944500 4.403157 0.000000 2.596880 3.992456 4.622475 4.946276 4.446651 5.487503 5.535590 3.919875 0.000000 2.572384 2.727391 3.466609 3.879539 3.016831 4.778383 4.344759 3.759179 1.449370 0.000000 1.734169 1.696185 2.604699 2.622664 2.579495 5.794431 4.868615 4.570332 2.358956 1.370328 0.000000 1.739805 4.190917 4.787487 4.796173 5.025535 6.844425 6.676459 4.833607 1.416114 2.371604 2.521105 0.000000 3.943362 5.284681 5.848621 6.313598 5.523898 5.324608 5.942894 3.919391 1.411465 2.580551 3.722125 2.441852 0.000000 2.822674 5.558182 6.082066 6.046392 6.420427 7.869237 7.942758 5.609236 2.460270 3.696379 3.909246 1.398749 2.848529 0.000000 3.987565 3.129175 3.771237 4.474625 2.717716 3.406139 3.022560 3.521256 2.581394 1.467292 2.481682 3.773564 3.167996 5.016364 0.000000 4.499371 6.398028 6.924632 7.286628 6.791918 6.563314 7.311010 4.813919 2.407391 3.797151 4.742988 2.774258 1.386155 2.443402 4.544483 0.000000 4.058660 6.512047 7.023681 7.173125 7.172859 7.730134 8.200434 5.583113 2.794147 4.230128 4.816859 2.387488 2.438402 1.389743 5.307044 1.415328 0.000000 4.916798 3.959815 4.870981 5.178622 3.203140 2.418692 2.415850 2.584851 3.344435 2.487660 3.470840 4.590878 3.613460 5.732259 1.340369 4.951889 5.861444 0.000000 6.310887 4.831792 5.564136 6.060113 3.717521 1.214698 1.382328 3.512497 4.794365 3.867033 4.736222 6.072041 4.928757 7.216532 2.481874 6.256987 7.276865 1.519609 0.000000 5.033879 4.604298 5.805571 5.586370 4.013614 3.094357 3.416566 1.155766 3.441449 2.987094 3.907660 4.547888 3.561809 5.516587 2.450455 4.704732 5.563156 1.429092 2.490829 0.000000 4.766422 5.570451 6.114992 6.734183 5.535556 4.443969 5.377357 3.665471 2.172692 2.871409 4.190974 3.432260 1.090872 3.939379 2.916688 2.163747 3.434237 3.118861 4.230742 3.183805 0.000000 3.059034 6.026388 6.508167 6.291537 7.043008 8.890708 8.831160 6.472242 3.448825 4.542075 4.485285 2.171102 3.937634 1.089108 5.936100 3.436035 2.164401 6.686783 8.184475 6.441565 5.028479 0.000000 4.478717 3.222657 3.383013 4.653825 2.741764 3.559129 2.964783 4.562483 3.295341 2.170356 2.917919 4.411082 3.857781 5.658810 1.103453 5.208164 5.969664 2.126951 2.695738 3.446453 3.548015 6.547544 0.000000 5.589779 7.384638 7.888445 8.324280 7.669787 6.797665 7.846277 5.242730 3.402756 4.715959 5.760467 3.864886 2.150750 3.418394 5.256154 1.090968 2.165253 5.509870 6.680212 5.209126 2.498780 4.321156 5.885363 0.000000 4.966695 7.557519 8.040143 8.151366 8.254140 8.680213 9.255965 6.440248 3.885534 5.321430 5.867363 3.384787 3.414204 2.153181 6.383905 2.165559 1.091685 6.895504 8.291180 6.522822 4.320540 2.497944 7.036011 2.471506 0.000000 4.267559 2.286144 0.969933 2.557069 3.077377 7.483490 5.809034 7.536081 5.526775 4.402266 3.424398 5.561951 6.783477 6.811141 4.713113 7.818836 7.830678 5.761196 6.372798 6.675607 7.079439 7.130013 4.296203 8.800536 8.819115 0.000000 5.955504 3.603887 4.348822 4.654745 2.194053 3.205806 1.021090 4.522095 5.322731 3.996496 4.249970 6.312482 5.963879 7.644014 2.882340 7.333055 8.070487 2.575124 2.115423 3.551027 5.571248 8.453248 2.828206 7.990192 9.148599 4.956575 0.000000 7.538366 5.302171 5.852454 6.374226 3.903178 2.563120 1.008745 5.212604 6.519067 5.333834 5.830829 7.675576 6.868900 8.939016 3.984332 8.232282 9.166741 3.361124 2.081959 4.291686 6.235107 9.833748 3.797785 8.714348 10.215161 6.437740 1.731476 0.000000 0.3491428 0.2816351 0.1751417 -18.75255 -14.02664 -14.02576 -10.02578 -9.98855 -9.97781 -9.97482 -9.97334 -9.96360 -9.95864 -9.95769 -9.94517 -9.94090 -9.93975 -9.93454 -7.98583 -7.76341 -6.00536 -6.00293 -6.00167 -5.78589 -5.77975 -5.77385 -1.14910 -1.01646 -0.99087 -0.98042 -0.88794 -0.86774 -0.84238 -0.81456 -0.79068 -0.75898 -0.73973 -0.70025 -0.67898 -0.62867 -0.60478 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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12.7949 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 0 300.2693999999998 AuxInfo=1/0/N:16,17,13,14,15,20,18,9,10,12,19,11,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,17.1,18.1/rA:28SSOO1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;;;;s9;s1s2s10;s1s9;s9;s12;s10;s13;s14s16;s15;s6s7s18;s8s18;s13;s14;s15;s16;s17;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123318 0.000000 3.862829 1.860738 0.000000 3.288936 1.613033 2.845893 0.000000 4.450885 1.626213 2.805475 2.804789 0.000000 7.614741 6.280702 6.655312 7.779391 5.199514 0.000000 6.646580 4.524016 4.944078 5.955218 3.189262 2.341997 0.000000 6.008456 6.100571 7.127495 7.234897 5.587132 3.765940 4.668344 0.000000 2.714587 4.108050 4.654411 5.122488 4.699687 5.661233 5.479360 3.891957 0.000000 2.719092 2.854154 3.494014 4.118017 3.279085 4.933976 4.267556 3.945004 1.459790 0.000000 1.794837 1.830397 2.737207 2.827555 2.857022 6.008957 4.874096 5.058512 2.339602 1.389410 0.000000 1.819952 4.296694 4.888789 4.897258 5.268556 7.047646 6.654763 5.013267 1.432830 2.409756 2.499502 0.000000 4.061255 5.419036 5.838329 6.521238 5.798494 5.492282 5.895330 3.515489 1.422781 2.596147 3.719666 2.455943 0.000000 2.869923 5.667712 6.185187 6.121017 6.668452 8.080472 7.933345 5.682429 2.489651 3.742531 3.896218 1.408327 2.870074 0.000000 4.113237 3.188728 3.665701 4.707594 2.907301 3.567336 2.880287 3.606195 2.639262 1.469505 2.489139 3.833360 3.261973 5.096742 0.000000 4.609234 6.543712 6.944368 7.472140 7.078204 6.743104 7.287872 4.387632 2.439492 3.835686 4.750127 2.797299 1.403907 2.465018 4.654917 0.000000 4.142736 6.649209 7.095246 7.303899 7.449580 7.930103 8.191449 5.394198 2.832492 4.280793 4.821358 2.412432 2.459956 1.409903 5.411514 1.423137 0.000000 5.198007 4.279106 4.933670 5.733428 3.588796 2.446112 2.430790 2.630656 3.372856 2.559450 3.665867 4.689063 3.567556 5.815941 1.372356 4.928824 5.895147 0.000000 6.533644 5.028640 5.493843 6.520306 3.945980 1.262730 1.382147 3.560341 4.852243 3.915111 4.864865 6.169218 4.974230 7.320049 2.501801 6.322098 7.366965 1.527419 0.000000 5.485270 5.180776 6.079522 6.456991 4.600385 2.968868 3.595369 1.196309 3.403559 3.107762 4.271143 4.670155 3.267333 5.572354 2.488205 4.432671 5.452612 1.434676 2.511979 0.000000 4.900750 5.721361 6.073236 6.992275 5.824878 4.601961 5.333026 3.027133 2.188035 2.889100 4.208645 3.453379 1.093243 3.963267 3.029980 2.172633 3.451416 3.013790 4.261415 2.703408 0.000000 3.075192 6.129338 6.649192 6.320483 7.281054 9.114095 8.836333 6.654321 3.484314 4.598051 4.479747 2.188738 3.964136 1.094096 6.016083 3.459038 2.182342 6.800595 8.304458 6.573042 5.057298 0.000000 4.508164 2.947194 2.996708 4.557702 2.573176 3.731237 2.564905 4.607321 3.462010 2.174497 2.781008 4.521624 4.152620 5.830878 1.096670 5.526111 6.234689 2.101117 2.624214 3.439935 3.904354 6.689774 0.000000 5.703055 7.530769 7.880562 8.522356 7.953437 6.951012 7.813668 4.619446 3.431744 4.747227 5.768155 3.891512 2.164005 3.448649 5.365167 1.094310 2.181161 5.441662 6.721899 4.817005 2.496830 4.353713 6.236354 0.000000 5.033597 7.691165 8.113333 8.261092 8.528893 8.886139 9.255263 6.217969 3.927278 5.375092 5.870889 3.408211 3.444823 2.168231 6.495005 2.183406 1.094894 6.929257 8.387486 6.398685 4.346700 2.506606 7.318059 2.504474 0.000000 4.692644 2.370642 1.002480 3.014676 3.075268 7.181145 5.273593 7.928657 5.641712 4.436599 3.634087 5.849284 6.826306 7.139115 4.470427 7.945646 8.084431 5.653045 6.023423 6.856792 7.023719 7.550131 3.691724 8.878423 9.095884 0.000000 5.969201 3.608501 4.190851 4.977659 2.186214 3.256203 1.025755 4.868873 5.191814 3.849117 4.196289 6.217710 5.844190 7.559867 2.651014 7.236801 7.986749 2.588235 2.112461 3.783170 5.461242 8.385941 2.256757 7.886964 9.071219 4.482003 0.000000 7.618752 5.323182 5.611497 6.700869 3.907365 2.582705 1.020267 5.465442 6.479479 5.268374 5.834565 7.663685 6.845047 8.941933 3.867873 8.232281 9.176099 3.373881 2.068634 4.455921 6.218878 9.847921 3.442533 8.707914 10.233940 5.804748 1.767293 0.000000 0.3166725 0.2782488 0.1618869 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 53092 LenC2= 9024 LenP2D= 28509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1666.34512676262 -1665.44532674073 0.899800021895 -1666.53629697685 -1.090970236122 -1665.94668757079 0.589609406054 -1667.02174399860 -1.075056427808 -1667.01458120482 0.007162793785 -1667.06583916505 -0.051257960230 -1667.06775392580 -0.001914760754 -1667.06797215877 -0.000218232972 -1667.06808223702 -0.000110078251 -1667.06809233851 -0.000010101485 -1667.06809461762 -0.000002279112 -1667.06811436811 -0.000019750492 -1667.06811346118 0.000000906931 -1667.06811477704 -0.000001315858 -1667.06811479383 -0.000000016786 -1667.06811486771 -0.000000073888 -1667.06811487288 -0.000000005167 -1667.06811487325 -0.000000000369 -1667.06811487334 -0.000000000087 -1667.06811487330 0.000000000040 -1667.06811487 21 1.663374160845e+03 -7.577704540057e+03 2.421125855006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32280695e+00 1.02928378e+00 -1.53265710e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.027395998 0.057034905 0.011265182 -0.061576778 -0.033401956 -0.077256006 -0.011175847 -0.011898287 -0.062079228 -0.031734116 0.163976638 0.114916061 0.149496685 -0.098172382 0.023928908 0.011179650 -0.068772257 -0.007766786 -0.007163825 0.011760591 0.002487669 -0.033816509 -0.026528065 0.080570394 0.011090199 0.000760891 0.000000679 0.004567621 -0.023666994 -0.003077739 -0.037424108 -0.041965728 -0.002086520 0.001647994 -0.013219288 -0.002499867 0.010635722 -0.004193003 -0.002339843 -0.006201651 0.011997093 0.002841765 -0.005906134 0.013037317 -0.021893283 -0.006364951 -0.009953247 -0.000822524 -0.008500216 -0.008184623 -0.000278640 0.012485153 -0.014883803 0.011792793 -0.001449658 0.057342125 0.002690118 0.028756122 0.026957486 -0.075432968 0.001607276 -0.001947115 -0.000374201 -0.003076869 0.001868759 0.000729471 0.004293135 -0.001926620 0.005725641 -0.000117583 -0.002431544 -0.000319043 -0.002366311 0.000255733 0.000309533 0.005673173 0.020960635 0.001025455 -0.006269015 0.002156352 0.000350243 0.009106837 -0.006963613 -0.002407266 0.163976638 0.038326521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1667.16082920780 -1667.16086454396 -0.000035336163 -1667.16086259541 0.000001948551 -1667.16086510645 -0.000002511039 -1667.16086510436 0.000000002089 -1667.16086520478 -0.000000100421 -1667.16086521178 -0.000000007003 -1667.16086521253 -0.000000000744 -1667.16086521272 -0.000000000195 -1667.16086521280 -0.000000000078 -1667.16086521271 0.000000000090 -1667.16086521 11 1.661004102684e+03 -7.455668269658e+03 2.361872095748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -88.358775 -88.168304 -18.830549 -18.815908 -18.815629 -18.755305 -14.037856 -14.035566 -10.032085 -10.010985 -9.988219 -9.984449 -9.983665 -9.972758 -9.968026 -9.966424 -9.949634 -9.945146 -9.944129 -9.938964 -7.948475 -7.768992 -5.967987 -5.966973 -5.966032 -5.791609 -5.786561 -5.779384 -1.035459 -0.967850 -0.946145 -0.931552 -0.869814 -0.855089 -0.847771 -0.803843 -0.784815 -0.742967 -0.734027 -0.700016 -0.677151 -0.630534 -0.587217 -0.584800 -0.571986 -0.552966 -0.523244 -0.507471 -0.500101 -0.488161 -0.474880 -0.460778 -0.449640 -0.439641 -0.427084 -0.424511 -0.409964 -0.397748 -0.394350 -0.385278 -0.378974 -0.367133 -0.352786 -0.348085 -0.339187 -0.335148 -0.319046 -0.314855 -0.313221 -0.308366 -0.302596 -0.295324 -0.288056 -0.277672 -0.266997 -0.257520 -0.248232 -0.237806 -0.224281 -0.154492 -0.135008 -0.108088 -0.073241 -0.071057 -0.058063 -0.047254 -0.044213 -0.028384 -0.026044 -0.019145 0.025335 0.046714 0.047858 0.065077 0.076832 0.092160 0.096656 0.106790 0.114982 0.118679 0.134389 0.139413 0.160154 0.172603 0.174472 0.187077 0.203894 0.208140 0.220835 0.226634 0.231857 0.237391 0.249485 0.268115 0.272613 0.276623 0.286474 0.304369 0.306788 0.312933 0.318646 0.329659 0.331376 0.343875 0.350015 0.356735 0.359002 0.369516 0.373640 0.379801 0.387850 0.392468 0.397106 0.399337 0.411898 0.421653 0.425312 0.442186 0.446878 0.452130 0.455012 0.476051 0.487133 0.494121 0.499725 0.505683 0.509129 0.516752 0.534185 0.538768 0.557690 0.566320 0.573177 0.578063 0.584800 0.586018 0.622129 0.626540 0.636622 0.654088 0.657779 0.665979 0.676553 0.688559 0.705689 0.723172 0.753744 0.762195 0.773658 0.778383 0.789417 0.809308 0.815754 0.831922 0.836265 0.843497 0.865329 0.886445 0.891274 0.904101 0.911440 0.943814 0.953227 0.969171 0.978150 1.003575 1.027349 1.043862 1.068811 1.114236 1.117712 1.152610 1.182899 1.195923 1.221738 1.273340 1.289508 1.291888 1.345080 1.352788 1.413117 1.457864 1.572626 1.674390 4.982629 5.014759 5.041989 5.047991 5.093062 5.206187 7.310659 7.499935 22.236279 22.411617 22.463381 22.509848 22.536710 22.548929 22.604054 22.622692 22.648887 22.688465 22.714928 22.751362 31.430088 31.479198 41.328066 41.382918 41.422333 41.533993 191.550976 191.779368 121.098516 121.095825 29.119207 29.118100 29.118500 29.117447 22.045830 22.047798 15.957517 15.951287 15.953399 15.954599 15.952841 15.953490 15.947163 15.952863 15.954753 15.956129 15.954101 15.955658 18.409289 18.393377 17.471996 17.477344 17.478468 17.454416 17.460934 17.472872 2.580365 2.499982 2.776865 2.861764 1.668741 2.191012 2.123473 1.599933 1.790597 1.923927 2.011006 1.805512 2.229203 1.694374 1.575014 1.892480 1.612142 1.742530 1.610947 1.988954 1.568015 1.728557 1.598293 1.569068 1.967653 1.799252 1.643157 1.356294 1.499506 1.697985 1.730922 1.449320 1.850018 2.197321 1.506028 1.402832 1.456758 1.368248 2.011138 2.066524 1.617067 1.845521 2.072056 2.054131 2.183791 2.406485 1.582647 1.323307 2.020042 1.598839 2.328738 3.011815 2.359406 1.990324 2.298892 1.729369 2.368647 2.313139 2.205586 2.484973 1.995050 2.364483 1.495962 1.881478 2.709513 1.664921 1.709495 1.583271 1.510329 1.274837 1.339234 1.484060 1.561767 1.628418 2.128769 1.296990 1.280712 1.475497 1.444578 1.520377 1.224747 1.228264 1.352177 1.492238 1.498861 1.684683 1.369392 1.572313 1.674019 1.995426 1.890245 1.765308 1.594356 1.738005 1.444682 1.834712 1.877920 1.764563 2.108590 2.058701 2.314410 1.908156 1.868569 1.992223 1.992500 1.744383 1.981437 2.321732 2.193804 2.092568 2.277118 2.139297 2.865923 2.471655 1.955053 1.750916 2.502192 2.223932 2.535892 2.594977 2.418166 2.588923 2.219939 2.433631 1.955494 2.472007 2.445110 3.317264 2.170471 2.207484 2.191714 2.029896 2.471517 2.432576 2.514463 2.568220 2.438236 2.357682 2.568101 2.637937 2.681332 2.554726 2.820118 2.846952 2.925742 2.632028 3.413448 2.979139 2.953088 2.872495 2.908806 2.898808 3.033725 2.882723 3.004681 3.024436 2.820370 2.944658 3.023835 3.101547 3.204486 3.206822 2.687335 2.984151 2.864781 3.335377 3.092208 3.878584 3.637768 3.603430 3.736577 3.134298 4.406030 3.110875 4.822393 5.112591 13.802232 13.877121 13.870304 13.836396 13.876544 13.861248 29.741510 29.860618 57.411739 57.409375 57.406716 57.391256 57.402942 57.409491 57.406969 57.404746 57.399833 57.400872 57.391863 57.382039 80.073478 80.059231 105.860758 105.854459 105.852890 105.844738 495.356561 495.445801 1.661004102684D+03 PT6167.700S Thu Mar 1 09:01:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O N N C C C C C C C C C C C C H H H H H H H H 0.443869 1.196839 -0.607676 -0.520404 -0.557153 -0.190428 -0.622967 0.026516 0.398379 0.621046 -0.871695 -0.389135 -0.364232 -0.264567 -0.369814 -0.228780 -0.223386 0.263278 0.078268 -0.263667 0.265596 0.258023 0.297916 0.243545 0.243879 0.408529 0.390828 0.337389 0.00000 -18.75531 -14.03786 -14.03557 -10.03209 -10.01098 -9.98822 -9.98445 -9.98366 -9.97276 -9.96803 -9.96642 -9.94963 -9.94515 -9.94413 -9.93896 -7.94847 -7.76899 -5.96799 -5.96697 -5.96603 -5.79161 -5.78656 -5.77938 -1.03546 -0.96785 -0.94615 -0.93155 -0.86981 -0.85509 -0.84777 -0.80384 -0.78481 -0.74297 -0.73403 -0.70002 -0.67715 -0.63053 -0.58722 -0.58480 -0.57199 -0.55297 -0.52324 -0.50747 -0.50010 -0.48816 -0.47488 -0.46078 -0.44964 -0.43964 -0.42708 -0.42451 -0.40996 -0.39775 -0.39435 -0.38528 -0.37897 -0.36713 -0.35279 -0.34809 -0.33919 -0.33515 -0.31905 -0.31486 -0.31322 -0.30837 -0.30260 -0.29532 -0.28806 -0.27767 -0.26700 -0.25752 -0.24823 -0.23781 -0.22428 -0.15449 -0.13501 -0.10809 -0.07324 -0.07106 -0.05806 -0.04725 -0.04421 -0.02838 -0.02604 -0.01914 0.02534 0.04671 0.04786 0.06508 0.07683 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74111 1.22724 0.97940 1.00514 1.10482 0.86022 1.78938 1.79659 1.80795 0.21201 0.21015 0.20896 0.58616 0.68905 0.82568 0.29282 0.43112 0.82653 0.74106 1.22734 0.97819 1.00452 1.15261 0.57459 1.79694 1.79747 1.79539 0.20861 0.20804 0.21005 0.70359 0.71575 0.66683 0.38827 0.35056 0.47414 1.13266 0.85918 0.96624 0.95840 1.21291 1.18912 0.93284 0.47870 0.46260 0.36140 1.13291 0.85881 0.98754 1.01630 1.20675 0.91699 1.12616 0.46945 0.32622 0.43157 1.13284 0.85892 0.97651 1.01793 0.94423 1.15198 1.17092 0.34840 0.45814 0.46674 1.13255 0.85915 0.97770 0.85770 1.27686 1.05810 1.03340 0.41782 0.23510 0.37528 1.15914 0.83128 0.82763 0.73564 0.99220 0.98919 1.15538 0.23282 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-70.7986 372.9643 126.5406 -1.2934 216.7151 -1379.4761 -835.0034 -719.6222 21.6769 -56.9172 33.6574 0 -1667.1608652 4.396E-9 3.59E-5 20.0341465,-15.026499,-5.0076474,12.9187671,-4.954912,0.2712615 C01 [X(C12H8N2O4S2)] -1.2017317 1.1463775 -1.4119868 @ 0.000017166 0.000025739 0.000012699 0.000185060 0.000005212 0.000045061 0.000020342 0.000007065 0.000000020 0.000002607 0.000034635 0.000010301 -0.000086616 0.000049460 -0.000035500 -0.000020268 0.000022379 -0.000001708 -0.000023648 -0.000051301 0.000007680 0.000033811 0.000046983 -0.000056096 -0.000041072 0.000006224 0.000034019 -0.000020987 0.000038542 -0.000013896 -0.000086589 -0.000118295 -0.000030551 -0.000001342 -0.000025036 -0.000021947 0.000014839 0.000002403 0.000003225 0.000010638 0.000020432 -0.000008101 0.000069878 -0.000039469 0.000006681 -0.000013583 0.000015288 -0.000005950 0.000010806 -0.000005472 0.000002053 -0.000036881 -0.000038186 0.000003986 0.000025942 0.000033486 0.000010291 -0.000029104 -0.000038679 0.000043229 -0.000006994 0.000004192 -0.000003462 0.000002775 0.000002320 -0.000000139 -0.000017941 0.000007154 0.000003604 -0.000002704 0.000006064 -0.000000449 -0.000000404 0.000008583 -0.000000329 -0.000015793 -0.000019944 0.000001648 0.000017451 -0.000008838 -0.000004782 -0.000007390 0.000009058 -0.000001588 300.2693999999998 AuxInfo=1/0/N:16,17,13,14,15,20,18,9,10,12,19,11,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,17.1,18.1/rA:28SSOO1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;;;;s9;s1s2s10;s1s9;s9;s12;s10;s13;s14s16;s15;s6s7s18;s8s18;s13;s14;s15;s16;s17;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000268628 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2693999999998 0 1 AuxInfo=1/0/N:16,17,13,14,15,20,18,9,10,12,19,11,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,17.1,18.1/rA:28SSOO1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;;;;s9;s1s2s10;s1s9;s9;s12;s10;s13;s14s16;s15;s6s7s18;s8s18;s13;s14;s15;s16;s17;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15689.inp" -scrdir="/scratch/" chk=000268628-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 000268628 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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| 0.000199 0.000058 0.030486 0.008499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.6311538190 232 536 232 79 79 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 28 28 28 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 0 300.2693999999998 AuxInfo=1/0/N:16,17,13,14,15,20,18,9,10,12,19,11,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,17.1,18.1/rA:28SSOO1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;;;;s9;s1s2s10;s1s9;s9;s12;s10;s13;s14s16;s15;s6s7s18;s8s18;s13;s14;s15;s16;s17;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123318 0.000000 3.862829 1.860738 0.000000 3.288937 1.613033 2.845894 0.000000 4.450885 1.626213 2.805475 2.804789 0.000000 7.614741 6.280702 6.655312 7.779391 5.199514 0.000000 6.646580 4.524016 4.944078 5.955218 3.189263 2.341998 0.000000 6.008456 6.100571 7.127495 7.234897 5.587131 3.765939 4.668344 0.000000 2.714587 4.108051 4.654411 5.122489 4.699687 5.661233 5.479360 3.891957 0.000000 2.719092 2.854154 3.494013 4.118017 3.279085 4.933976 4.267557 3.945004 1.459791 0.000000 1.794837 1.830397 2.737207 2.827555 2.857022 6.008958 4.874096 5.058511 2.339602 1.389409 0.000000 1.819951 4.296694 4.888789 4.897258 5.268556 7.047646 6.654763 5.013267 1.432830 2.409755 2.499501 0.000000 4.061254 5.419036 5.838328 6.521239 5.798493 5.492282 5.895330 3.515489 1.422780 2.596146 3.719666 2.455943 0.000000 2.869923 5.667712 6.185188 6.121018 6.668452 8.080472 7.933345 5.682430 2.489651 3.742531 3.896218 1.408328 2.870074 0.000000 4.113236 3.188729 3.665700 4.707594 2.907302 3.567336 2.880288 3.606195 2.639261 1.469505 2.489139 3.833360 3.261973 5.096742 0.000000 4.609234 6.543713 6.944368 7.472141 7.078204 6.743104 7.287872 4.387633 2.439492 3.835687 4.750128 2.797300 1.403908 2.465018 4.654917 0.000000 4.142736 6.649209 7.095246 7.303900 7.449580 7.930103 8.191449 5.394199 2.832492 4.280793 4.821358 2.412432 2.459956 1.409902 5.411514 1.423138 0.000000 5.198007 4.279106 4.933671 5.733429 3.588796 2.446112 2.430791 2.630655 3.372855 2.559451 3.665867 4.689063 3.567556 5.815941 1.372357 4.928824 5.895147 0.000000 6.533644 5.028640 5.493843 6.520306 3.945981 1.262730 1.382147 3.560340 4.852243 3.915111 4.864865 6.169218 4.974230 7.320050 2.501801 6.322098 7.366965 1.527420 0.000000 5.485270 5.180776 6.079522 6.456991 4.600384 2.968867 3.595369 1.196309 3.403559 3.107762 4.271143 4.670155 3.267333 5.572354 2.488205 4.432672 5.452613 1.434675 2.511978 0.000000 4.900749 5.721361 6.073235 6.992276 5.824878 4.601961 5.333026 3.027132 2.188034 2.889100 4.208645 3.453379 1.093243 3.963267 3.029979 2.172633 3.451416 3.013789 4.261415 2.703408 0.000000 3.075192 6.129338 6.649192 6.320483 7.281054 9.114095 8.836333 6.654321 3.484314 4.598051 4.479747 2.188738 3.964136 1.094096 6.016083 3.459038 2.182342 6.800595 8.304458 6.573042 5.057298 0.000000 4.508164 2.947194 2.996708 4.557702 2.573176 3.731237 2.564905 4.607320 3.462011 2.174498 2.781009 4.521624 4.152620 5.830878 1.096670 5.526111 6.234690 2.101118 2.624214 3.439935 3.904354 6.689774 0.000000 5.703055 7.530769 7.880562 8.522357 7.953437 6.951012 7.813669 4.619446 3.431743 4.747227 5.768155 3.891512 2.164006 3.448649 5.365167 1.094310 2.181162 5.441662 6.721899 4.817005 2.496830 4.353713 6.236354 0.000000 5.033597 7.691165 8.113333 8.261092 8.528893 8.886139 9.255263 6.217969 3.927278 5.375091 5.870889 3.408211 3.444823 2.168230 6.495005 2.183406 1.094894 6.929256 8.387485 6.398685 4.346700 2.506606 7.318059 2.504473 0.000000 4.692644 2.370642 1.002480 3.014676 3.075268 7.181146 5.273593 7.928657 5.641713 4.436599 3.634088 5.849284 6.826306 7.139116 4.470428 7.945647 8.084431 5.653046 6.023424 6.856792 7.023719 7.550131 3.691725 8.878424 9.095885 0.000000 5.969201 3.608501 4.190851 4.977660 2.186214 3.256203 1.025755 4.868873 5.191814 3.849117 4.196289 6.217710 5.844190 7.559867 2.651015 7.236801 7.986749 2.588236 2.112461 3.783170 5.461242 8.385941 2.256757 7.886964 9.071219 4.482003 0.000000 7.618752 5.323182 5.611497 6.700869 3.907365 2.582706 1.020267 5.465441 6.479480 5.268374 5.834565 7.663685 6.845047 8.941933 3.867873 8.232281 9.176099 3.373881 2.068635 4.455920 6.218878 9.847921 3.442533 8.707915 10.233940 5.804748 1.767293 0.000000 C12H8N2O4S2 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 0 300.2693999999998 AuxInfo=1/0/N:16,17,13,14,15,20,18,9,10,12,19,11,8,7,6,3,4,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1,17.1,18.1/rA:28SSOO1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHH/rB:;s2;s2;s2;;;;;s9;s1s2s10;s1s9;s9;s12;s10;s13;s14s16;s15;s6s7s18;s8s18;s13;s14;s15;s16;s17;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3166725 0.2782488 0.1618869 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= 10440 NPrTT= 53092 LenC2= 9024 LenP2D= 28509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.51D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1666.36904889826 -1664.34121744173 2.027831456531 -1665.79701029973 -1.455792858004 -1664.57194698844 1.225063311294 -1667.09603855330 -2.524091564865 -1667.03087218149 0.065166371810 -1667.10320811472 -0.072335933229 -1667.15820804973 -0.054999935007 -1667.16007164548 -0.001863595752 -1667.16041339754 -0.000341752060 -1667.16070279292 -0.000289395374 -1667.16071735444 -0.000014561519 -1667.16071982739 -0.000002472956 -1667.16083903765 -0.000119210261 -1667.16081448857 0.000024549086 -1667.16084027778 -0.000025789209 -1667.16084149055 -0.000001212769 -1667.16084163123 -0.000000140682 -1667.16084170722 -0.000000075995 -1667.16084172192 -0.000000014695 -1667.16084172264 -0.000000000723 -1667.16084172272 -0.000000000076 -1667.16084172282 -0.000000000102 -1667.16084172279 0.000000000031 -1667.16084172 24 1.661004224824e+03 -7.455668442737e+03 2.361872222371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603072. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.39D-14 1.15D-09 XBig12= 1.03D+03 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.39D-14 1.15D-09 XBig12= 4.18D+02 3.31D+00. 84 vectors produced by pass 2 Test12= 1.39D-14 1.15D-09 XBig12= 3.74D+00 2.93D-01. 84 vectors produced by pass 3 Test12= 1.39D-14 1.15D-09 XBig12= 1.02D-02 1.19D-02. 81 vectors produced by pass 4 Test12= 1.39D-14 1.15D-09 XBig12= 4.33D-06 1.43D-04. 26 vectors produced by pass 5 Test12= 1.39D-14 1.15D-09 XBig12= 5.87D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.15D-09 XBig12= 8.77D-14 2.70D-08. 1 vectors produced by pass 7 Test12= 1.39D-14 1.15D-09 XBig12= 2.86D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 447 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.220 8.420 262.150 -5.694 0.774 111.329 518.782 -36.574 664.839 -21.270 12.863 255.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2225.600S Thu Mar 1 09:10:47 2018 -88.35877 -88.16830 -18.83054 -18.81591 -18.81563 -18.75530 -14.03786 -14.03556 -10.03208 -10.01098 -9.98821 -9.98444 -9.98367 -9.97275 -9.96802 -9.96642 -9.94964 -9.94515 -9.94414 -9.93897 -7.94847 -7.76899 -5.96798 -5.96697 -5.96603 -5.79161 -5.78656 -5.77938 -1.03546 -0.96785 -0.94614 -0.93155 -0.86981 -0.85509 -0.84777 -0.80384 -0.78481 -0.74297 -0.73403 -0.70002 -0.67715 -0.63053 -0.58721 -0.58480 -0.57199 -0.55296 -0.52324 -0.50747 -0.50010 -0.48816 -0.47488 -0.46078 -0.44964 -0.43964 -0.42709 -0.42451 -0.40996 -0.39775 -0.39435 -0.38528 -0.37898 -0.36713 -0.35279 -0.34808 -0.33919 -0.33515 -0.31904 -0.31485 -0.31322 -0.30836 -0.30260 -0.29532 -0.28806 -0.27767 -0.26699 -0.25752 -0.24823 -0.23781 -0.22428 -0.15449 -0.13501 -0.10809 -0.07324 -0.07106 -0.05805 -0.04725 -0.04421 -0.02838 -0.02604 -0.01914 0.02534 0.04672 0.04786 0.06508 0.07683 0.09216 0.09666 0.10678 0.11498 0.11868 0.13439 0.13942 0.16016 0.17261 0.17448 0.18708 0.20389 0.20812 0.22082 0.22662 0.23185 0.23741 0.24947 0.26812 0.27263 0.27662 0.28647 0.30438 0.30679 0.31294 0.31865 0.32966 0.33140 0.34389 0.35001 0.35674 0.35901 0.36952 0.37365 0.37981 0.38784 0.39247 0.39711 0.39932 0.41189 0.42166 0.42533 0.44221 0.44686 0.45214 0.45502 0.47606 0.48713 0.49411 0.49974 0.50568 0.50914 0.51676 0.53421 0.53877 0.55770 0.56634 0.57320 0.57806 0.58481 0.58602 0.62212 0.62654 0.63662 0.65408 0.65779 0.66599 0.67657 0.68856 0.70569 0.72319 0.75376 0.76221 0.77367 0.77840 0.78942 0.80931 0.81576 0.83194 0.83626 0.84347 0.86532 0.88642 0.89125 0.90409 0.91141 0.94382 0.95321 0.96919 0.97815 1.00359 1.02735 1.04384 1.06883 1.11425 1.11769 1.15255 1.18291 1.19592 1.22174 1.27334 1.28951 1.29188 1.34507 1.35279 1.41312 1.45786 1.57261 1.67440 4.98263 5.01478 5.04199 5.04800 5.09306 5.20621 7.31066 7.49994 22.23628 22.41162 22.46338 22.50985 22.53671 22.54893 22.60405 22.62269 22.64888 22.68847 22.71493 22.75136 31.43009 31.47921 41.32807 41.38292 41.42233 41.53400 191.55098 191.77937 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 S S O O O O N N C C C C C C C C C C C C H H H H H H H H 0.405597 1.006047 -0.554062 -0.472690 -0.526638 -0.223697 -0.630890 -0.002574 0.428852 0.675930 -0.821230 -0.371829 -0.348600 -0.271683 -0.353324 -0.231345 -0.226229 0.221715 0.109186 -0.234949 0.265466 0.255095 0.295309 0.244336 0.242623 0.388180 0.389397 0.342008 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 20 S S O O O O N N C C C C C C C C C C C C 0.405597 1.006047 -0.165882 -0.472690 -0.526638 -0.223697 0.100515 -0.002574 0.428852 0.675930 -0.821230 -0.371829 -0.083134 -0.016588 -0.058015 0.012991 0.016393 0.221715 0.109186 -0.234949 0.00000 -1.28591330e+00 1.20306598e+00 -1.28525263e+00 2.58220326e+02 8.42019252e+00 2.62150246e+02 -5.69383374e+00 7.74064371e-01 1.11328548e+02 -5.1385 -3.4541 -0.0032 -0.0015 -0.0014 6.1567 24.0057 47.8432 55.5895 1 2 3 4 5 6 7 8 9 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