Gaussian 09 GINC-KIMIK2124 CBGUSER 000005337 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2403999999998 -1 1 AuxInfo=1/0/N:21,20,18,17,15,16,9,10,19,14,8,12,11,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.1,20.1/rA:32SO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s6s11;s4s5;s7;s9s14;s10s14;s11;s12;s6s13;s17;s18s20;s9;s10;s15;s16;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10727.inp" -scrdir="/scratch/" chk=000005337.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005337 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 20 20 21 2 3 4 8 13 11 13 12 19 14 31 32 9 10 15 22 16 23 12 17 18 19 15 16 24 25 20 26 21 27 28 21 29 30 1.4613 1.4614 1.5987 1.8034 1.3413 1.3446 1.3452 1.3446 1.3452 1.4106 1.0113 1.0114 1.3671 1.3671 1.3949 1.0844 1.3949 1.0832 1.4069 1.3929 1.3929 1.3694 1.3948 1.3948 1.0871 1.0871 1.3939 1.0881 1.3938 1.0882 1.0841 1.3868 1.0856 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 2 2 2 3 3 4 1 11 12 14 14 31 1 1 9 8 8 15 8 8 16 5 5 12 6 6 11 4 4 5 7 7 15 9 9 14 10 10 14 11 11 20 12 12 21 6 6 13 17 17 21 18 18 20 1 1 1 1 1 1 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 13 13 19 31 32 32 9 10 10 15 22 22 16 23 23 12 17 17 11 18 18 5 19 19 15 16 16 14 24 24 14 25 25 20 26 26 21 27 27 13 28 28 21 29 29 20 30 30 114.2662 115.1291 102.4505 115.1572 102.3794 105.1333 123.2597 117.7522 117.7517 120.0292 120.037 119.9332 117.911 117.9279 124.1611 117.92 123.0077 119.0677 117.9161 123.526 118.5493 120.6675 120.224 119.1085 120.6607 120.2407 119.0987 115.7392 122.6817 121.5791 120.0076 119.9859 120.0065 119.9972 119.3087 120.6939 119.9991 119.3012 120.6993 121.3359 119.8514 118.8128 121.3453 119.8713 118.7834 121.5888 115.4365 122.9748 119.5542 120.148 120.2979 119.5575 120.1498 120.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 3 8 2 2 3 3 4 4 1 1 13 13 11 11 19 19 12 12 31 31 32 32 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 5 5 17 17 5 5 12 12 6 6 11 11 4 4 5 5 7 7 16 16 7 7 15 15 11 11 26 26 12 12 27 27 17 17 29 29 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 4 4 4 8 8 8 8 8 8 13 13 11 11 13 13 12 12 19 19 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 13 13 13 9 10 9 10 9 10 5 19 12 17 4 19 11 18 13 28 15 16 15 16 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 6 18 6 18 20 26 20 26 21 27 21 27 6 28 6 28 9 24 9 24 10 25 10 25 21 29 21 29 20 30 20 30 18 30 18 30 -51.9403 171.856 59.994 -149.3148 30.6745 -30.6716 149.3177 90.0067 -90.004 30.0115 -150.0014 -0.0221 179.9901 -179.995 0.0178 -0.0183 179.9989 0.014 179.9635 -179.8819 0.1765 -0.1774 179.881 -179.9952 -0.7731 0.0162 179.2384 179.9981 -1.0885 -0.0133 178.9001 -0.0081 179.8295 -179.2618 0.5759 0.0022 179.781 -178.9666 0.8122 0.0232 -179.9938 -179.9889 -0.0059 179.995 -0.0598 0.007 179.9522 179.9923 -0.0095 0.0092 -179.9925 179.9995 0.0539 -0.0141 -179.9598 -179.9436 0.2211 -0.002 -179.8374 179.9466 0.1709 0.005 -179.7706 -0.0112 179.9812 -179.9569 0.0355 -0.0134 -179.991 179.9883 0.0107 0.0142 179.9917 -179.9782 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 10228 LenP2D= 32870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.16D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.01520 0.01553 0.01588 0.01701 0.01971 0.02032 0.02147 0.02156 0.02159 0.02173 0.02176 0.02178 0.02180 0.02193 0.02210 0.02211 0.02215 0.02231 0.02234 0.02351 0.02383 0.02428 0.02462 0.02476 0.02835 0.03880 0.09503 0.12486 0.15161 0.15387 0.15870 0.15981 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16073 0.16329 0.17002 0.18469 0.21648 0.22002 0.22067 0.22641 0.23214 0.23445 0.23907 0.24195 0.24523 0.24992 0.25015 0.25411 0.25678 0.27488 0.34929 0.35023 0.35057 0.35157 0.35225 0.35321 0.35430 0.35484 0.35602 0.38799 0.42518 0.42585 0.43251 0.43860 0.44337 0.45255 0.45594 0.45745 0.45793 0.46182 0.46562 0.46877 0.47264 0.47953 0.49613 0.51074 0.52243 0.54187 0.55490 0.57834 0.60801 0.66362 0.90843 RFO step: Lambda=-2.87446686D-07. 1 2 3 0.00273424 0.00000340 0.00000000 0.00000174 0.00000008 0.00000008 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 R33 R34 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 A51 A52 A53 A54 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.09804 3.09614 3.49364 3.60280 2.57736 2.61350 2.60936 2.65947 2.51311 2.65130 1.91787 1.91781 2.65519 2.65615 2.66357 2.07092 2.66308 2.06890 2.73993 2.71130 2.68493 2.79604 2.69312 2.69428 2.07486 2.07457 2.64870 2.07101 2.65524 2.07184 2.07069 2.70025 2.07429 2.07182 2.04094 2.02201 1.87486 1.80679 1.80502 1.89939 2.03818 2.04419 2.03955 2.10390 2.10551 2.07135 2.04782 2.10234 2.13198 2.07768 2.07136 2.13404 2.07252 2.07494 2.13509 2.14045 2.08800 2.05473 2.09536 2.08377 2.10406 2.22983 1.97178 2.08146 2.10224 2.10087 2.08007 2.09959 2.09393 2.08966 2.10451 2.09031 2.08832 2.10879 2.05351 2.12082 2.10348 2.05291 2.12679 2.16530 2.06557 2.05232 2.11095 2.08668 2.08555 2.08435 2.10251 2.09632 -0.93541 3.08992 1.17839 -2.32013 0.77345 -0.15134 2.94225 1.76140 -1.42820 -0.07707 3.08116 0.01172 -3.13139 -3.13256 -0.00852 -0.00388 3.13674 0.00702 -3.13626 -3.10460 0.04050 -0.03870 3.10640 3.09914 -0.02675 0.00643 -3.11946 -3.09666 0.08263 -0.00544 -3.10934 -0.00148 3.14067 3.12382 -0.01721 -0.00047 -3.13175 3.10205 -0.02922 -0.00568 3.13690 3.13740 -0.00320 -3.13621 0.01716 0.00394 -3.12587 -3.14091 0.00003 -0.00030 3.14065 3.12567 -0.01425 -0.00085 -3.14076 3.14088 -0.00127 -0.00418 3.13686 -3.13988 -0.00859 0.00518 3.13646 -0.00120 -3.13842 3.12815 -0.00907 0.00314 3.14095 -3.13779 0.00003 -0.00241 -3.14024 3.13481 -0.00302 0.00025 0.00014 0.00005 -0.00002 0.00009 0.00007 -0.00011 0.00004 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00000 0.00007 -0.00003 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00008 0.00000 -0.00004 0.00007 -0.00012 -0.00005 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00004 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00018 0.00010 -0.00021 0.00016 0.00001 0.00000 -0.00010 0.00003 -0.00010 0.00001 0.00000 0.00000 -0.00014 -0.00013 0.00003 -0.00003 -0.00001 -0.00011 -0.00019 -0.00002 -0.00006 0.00008 -0.00005 -0.00004 -0.00002 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00013 0.00047 -0.00005 0.00013 -0.00003 -0.00047 -0.00011 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00010 -0.00010 0.00020 -0.00010 0.00018 -0.00008 -0.00011 0.00016 -0.00005 0.00006 -0.00004 -0.00002 0.00001 -0.00005 0.00003 -0.00009 0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00005 0.00015 -0.00010 -0.00003 0.00007 -0.00004 -0.00003 0.00005 -0.00003 0.00013 -0.00013 0.00002 -0.00165 -0.00163 -0.00184 -0.00182 -0.00189 -0.00187 0.00056 0.00063 -0.00015 -0.00004 0.00011 0.00003 0.00000 -0.00002 -0.00012 -0.00012 0.00003 0.00007 0.00001 0.00006 0.00020 0.00043 0.00018 0.00041 -0.00014 -0.00038 -0.00012 -0.00036 -0.00003 -0.00001 -0.00027 -0.00025 -0.00009 0.00001 0.00016 0.00026 0.00014 0.00015 0.00003 0.00004 -0.00015 -0.00020 -0.00005 -0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00011 0.00011 -0.00013 -0.00014 -0.00017 -0.00019 0.00019 0.00009 0.00023 0.00014 0.00001 0.00000 0.00006 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00004 0.00021 0.00014 0.00043 -0.00001 0.00010 0.00009 -0.00013 0.00010 0.00005 0.00006 0.00000 0.00000 0.00000 0.00002 0.00009 0.00001 0.00011 -0.00005 0.00003 0.00002 0.00007 0.00001 0.00003 0.00003 0.00001 0.00002 0.00005 0.00001 0.00005 0.00000 0.00003 0.00006 0.00002 0.00003 0.00005 0.00044 0.00010 -0.00026 0.00031 -0.00072 -0.00022 0.00006 -0.00001 0.00000 -0.00003 0.00002 0.00009 -0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00011 -0.00015 -0.00007 0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00007 -0.00002 -0.00006 0.00005 0.00001 -0.00002 -0.00007 0.00008 0.00003 -0.00006 0.00003 0.00002 -0.00004 0.00002 0.00070 0.00054 0.00058 0.00073 0.00094 0.00100 0.00121 0.00058 0.00079 0.00130 0.00117 0.00013 0.00002 -0.00026 -0.00013 -0.00004 -0.00004 0.00005 0.00006 0.00022 0.00029 -0.00006 0.00001 0.00028 0.00029 0.00007 0.00008 -0.00025 -0.00018 -0.00003 0.00004 -0.00003 -0.00007 -0.00004 -0.00008 -0.00004 -0.00014 -0.00012 -0.00022 -0.00005 -0.00005 0.00006 0.00005 0.00007 0.00011 -0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00001 0.00016 0.00014 0.00004 0.00003 0.00002 0.00006 -0.00005 0.00000 0.00002 0.00012 0.00008 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00039 0.00024 0.00022 0.00015 0.00011 0.00009 -0.00023 0.00013 -0.00005 0.00007 0.00000 0.00000 -0.00014 -0.00011 0.00012 -0.00002 0.00010 -0.00016 -0.00016 0.00000 0.00001 0.00009 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00008 0.00090 0.00004 -0.00013 0.00028 -0.00119 -0.00032 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00015 0.00017 -0.00007 0.00013 -0.00007 -0.00008 0.00027 -0.00019 -0.00001 -0.00001 0.00002 0.00001 -0.00008 0.00006 -0.00010 0.00002 0.00008 0.00000 -0.00006 0.00006 -0.00004 0.00003 0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00003 -0.00006 0.00008 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00083 0.00041 0.00060 -0.00092 -0.00069 -0.00084 -0.00061 -0.00131 -0.00108 0.00185 0.00180 -0.00002 -0.00001 -0.00015 -0.00010 -0.00005 -0.00005 -0.00007 -0.00006 0.00025 0.00036 -0.00005 0.00006 0.00048 0.00072 0.00025 0.00050 -0.00039 -0.00055 -0.00016 -0.00032 -0.00006 -0.00009 -0.00031 -0.00034 -0.00013 -0.00014 0.00004 0.00004 0.00009 0.00010 0.00009 0.00010 -0.00008 -0.00009 -0.00008 -0.00009 -0.00005 0.00000 -0.00006 -0.00001 0.00020 0.00018 0.00015 0.00014 -0.00011 -0.00008 -0.00022 -0.00019 0.00021 0.00021 0.00032 0.00032 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00005 -0.00007 0.00002 0.00005 0.00004 0.00006 3.09843 3.09638 3.49385 3.60295 2.57747 2.61360 2.60912 2.65960 2.51306 2.65137 1.91787 1.91781 2.65506 2.65604 2.66369 2.07091 2.66318 2.06874 2.73977 2.71131 2.68494 2.79613 2.69309 2.69427 2.07485 2.07457 2.64870 2.07101 2.65526 2.07183 2.07070 2.70028 2.07429 2.07183 2.04085 2.02291 1.87490 1.80666 1.80530 1.89820 2.03786 2.04418 2.03954 2.10390 2.10549 2.07136 2.04781 2.10220 2.13215 2.07761 2.07149 2.13397 2.07244 2.07521 2.13489 2.14044 2.08799 2.05475 2.09538 2.08369 2.10412 2.22974 1.97180 2.08153 2.10224 2.10081 2.08013 2.09955 2.09396 2.08968 2.10447 2.09037 2.08829 2.10877 2.05351 2.12085 2.10343 2.05293 2.12682 2.16523 2.06566 2.05230 2.11095 2.08668 2.08554 2.08434 2.10252 2.09631 -0.93457 3.09033 1.17898 -2.32105 0.77276 -0.15218 2.94164 1.76009 -1.42928 -0.07521 3.08296 0.01171 -3.13140 -3.13271 -0.00861 -0.00392 3.13668 0.00695 -3.13632 -3.10435 0.04086 -0.03875 3.10646 3.09961 -0.02603 0.00668 -3.11897 -3.09705 0.08208 -0.00560 -3.10965 -0.00154 3.14059 3.12351 -0.01755 -0.00061 -3.13188 3.10210 -0.02918 -0.00559 3.13700 3.13749 -0.00311 -3.13629 0.01707 0.00386 -3.12596 -3.14096 0.00003 -0.00036 3.14063 3.12587 -0.01406 -0.00070 -3.14063 3.14077 -0.00135 -0.00440 3.13666 -3.13967 -0.00838 0.00549 3.13678 -0.00118 -3.13842 3.12818 -0.00905 0.00313 3.14093 -3.13784 -0.00004 -0.00239 -3.14020 3.13485 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000033 0.008192 0.002734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.367793e-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 R33 R34 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 20 20 21 2 3 4 8 13 11 13 12 19 14 31 32 9 10 15 22 16 23 12 17 18 19 15 16 24 25 20 26 21 27 28 21 29 30 1.6394 1.6384 1.8488 1.9065 1.3639 1.383 1.3808 1.4073 1.3299 1.403 1.0149 1.0149 1.4051 1.4056 1.4095 1.0959 1.4092 1.0948 1.4499 1.4348 1.4208 1.4796 1.4251 1.4258 1.098 1.0978 1.4016 1.0959 1.4051 1.0964 1.0958 1.4289 1.0977 1.0964 -DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 11 12 14 14 31 1 1 9 8 8 15 8 8 16 5 5 12 6 6 11 4 4 5 7 7 15 9 9 14 10 10 14 11 11 20 12 12 21 6 6 13 17 17 21 18 18 20 1 1 1 1 1 1 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 13 13 19 31 32 32 9 10 10 15 22 22 16 23 23 12 17 17 11 18 18 5 19 19 15 16 16 14 24 24 14 25 25 20 26 26 21 27 27 13 28 28 21 29 29 20 30 30 116.937 115.8524 107.4213 103.5217 103.4198 108.8269 116.7791 117.1233 116.8578 120.5447 120.6369 118.6797 117.3313 120.4553 122.1536 119.0421 118.6799 122.2715 118.7465 118.8851 122.3314 122.6387 119.6336 117.7276 120.0555 119.391 120.5535 127.7601 112.9745 119.2588 120.4494 120.3712 119.179 120.2976 119.9734 119.729 120.5797 119.7659 119.6518 120.8249 117.6572 121.5143 120.5205 117.6233 121.8562 124.0623 118.3485 117.5891 120.9487 119.5577 119.4931 119.4242 120.4651 120.1104 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 3 8 2 2 3 3 4 4 1 1 13 13 11 11 19 19 12 12 31 31 32 32 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 5 5 17 17 5 5 12 12 6 6 11 11 4 4 5 5 7 7 16 16 7 7 15 15 11 11 26 26 12 12 27 27 17 17 29 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 4 4 4 8 8 8 8 8 8 13 13 11 11 13 13 12 12 19 19 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 13 13 13 9 10 9 10 9 10 5 19 12 17 4 19 11 18 13 28 15 16 15 16 15 22 15 22 16 23 16 23 14 24 14 24 14 25 14 25 6 18 6 18 20 26 20 26 21 27 21 27 6 28 6 28 9 24 9 24 10 25 10 25 21 29 21 29 20 30 20 30 18 30 18 -53.5949 177.0396 67.5165 -132.9336 44.3156 -8.6709 168.5783 100.9208 -81.83 -4.4155 176.5376 0.6717 -179.4152 -179.4822 -0.488 -0.2222 179.7218 0.4023 -179.6943 -177.8803 2.3206 -2.2173 177.9836 177.5674 -1.5329 0.3682 -178.732 -177.4254 4.7346 -0.3119 -178.1519 -0.0847 179.9473 178.9818 -0.9862 -0.0271 -179.436 177.7346 -1.6742 -0.3256 179.7311 179.7597 -0.1836 -179.6915 0.9834 0.2258 -179.0993 -179.9611 0.002 -0.0174 179.9457 179.0878 -0.8162 -0.0485 -179.9525 179.9591 -0.0729 -0.2395 179.7286 -179.9018 -0.4923 0.2966 179.7061 -0.069 -179.8184 179.2298 -0.5197 0.1796 179.9633 -179.7819 0.0017 -0.1383 -179.9227 179.6113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2403999999998 AuxInfo=1/0/N:21,20,18,17,15,16,9,10,19,14,8,12,11,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.1,20.1/rA:32SO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s6s11;s4s5;s7;s9s14;s10s14;s11;s12;s6s13;s17;s18s20;s9;s10;s15;s16;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461301 0.000000 1.461385 2.454862 0.000000 1.598668 2.583652 2.584124 0.000000 2.881464 2.795757 4.312489 2.275075 0.000000 4.917062 5.386638 6.126724 3.606303 2.778454 0.000000 5.946296 6.421846 6.420078 6.548351 6.531680 7.341871 0.000000 1.803367 2.554181 2.552990 2.704286 3.354162 5.071283 4.142929 0.000000 2.725674 3.750900 2.851229 3.467700 4.541514 5.786356 3.705310 1.367126 0.000000 2.725923 2.853230 3.750087 3.467914 3.164890 5.009699 3.705186 1.367142 2.416018 0.000000 4.200867 4.014258 5.641412 3.503357 1.344630 2.390995 6.917049 4.396806 5.539447 3.901734 0.000000 5.068180 5.181657 6.435573 4.029700 2.391094 1.344609 7.317145 5.163267 6.098986 4.781368 1.406931 0.000000 2.589786 3.148004 3.831489 1.341336 1.345210 2.369502 6.548237 3.194399 4.100709 3.481903 2.302642 2.688710 0.000000 4.535739 5.056429 5.054658 5.187928 5.302038 6.359756 1.410557 2.732371 2.415909 2.415963 5.854950 6.366252 5.281763 0.000000 4.023909 4.869436 4.214937 4.685242 5.399342 6.396896 2.429620 2.366557 1.394887 2.789785 6.183560 6.648133 5.076204 1.394804 0.000000 4.024086 4.217019 4.868179 4.685432 4.306353 5.704060 2.429354 2.366553 2.789727 1.394923 4.772346 5.464655 4.590880 1.394804 2.415950 0.000000 5.029536 4.469948 6.482088 4.648639 2.373581 3.648050 7.310928 5.134267 6.372404 4.349600 1.392920 2.413789 3.587766 6.353802 6.905031 5.098221 0.000000 6.409202 6.407397 7.800375 5.421592 3.648011 2.373736 8.039151 6.383151 7.306914 5.823417 2.413642 1.392892 4.081049 7.255094 7.705909 6.316913 2.761923 0.000000 3.811953 4.511992 4.900492 2.378637 2.369391 1.345209 6.958505 4.163545 4.811772 4.422291 2.688534 2.302617 1.369354 5.829026 5.618605 5.288937 4.080910 3.587843 0.000000 6.388710 5.860238 7.846887 5.904618 3.652987 4.147053 8.041119 6.369640 7.544000 5.487274 2.429556 2.802524 4.732110 7.252715 7.935528 6.014315 1.393922 2.402695 4.928639 0.000000 6.981360 6.702521 8.427755 6.226733 4.146961 3.653018 8.382949 6.913382 7.958073 6.135059 2.802413 2.429522 4.928669 7.665613 8.297519 6.569483 2.402776 1.393782 4.732048 1.386829 0.000000 2.884392 4.119625 2.525990 3.526745 5.071598 6.168498 4.570170 2.158756 1.084418 3.404800 6.167154 6.654235 4.406493 3.392183 2.142775 3.873992 7.112773 7.927857 5.049224 8.322463 8.684409 0.000000 2.893697 2.529277 4.122228 3.548301 2.632976 4.835949 4.563595 2.162957 3.407014 1.083240 3.258710 4.353407 3.351191 3.387485 3.872678 2.136238 3.467462 5.327369 4.397730 4.648098 5.460643 4.315275 0.000000 4.873224 5.825278 4.830305 5.472079 6.385338 7.158019 2.670581 3.352360 2.147553 3.876799 7.168207 7.528955 5.935079 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 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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|32 H 1S|2S 0.74088 1.22761 0.97470 1.00656 1.14851 0.39526 1.80003 1.79972 1.79942 0.20759 0.20861 0.20813 0.75449 0.74304 0.74120 0.35760 0.46304 0.35866 1.13249 0.85914 0.94946 1.00931 1.23014 1.21277 0.98002 0.42894 0.48207 0.29753 1.13249 0.85914 0.94998 1.00716 1.01048 1.16836 1.24162 0.33666 0.42997 0.47323 1.15943 0.83054 0.83912 0.84639 0.94605 1.03859 1.05533 0.11307 0.36601 0.24622 1.15966 0.83022 0.87991 0.77168 0.95920 0.90674 1.10123 0.07722 0.12604 0.18636 1.15971 0.83032 0.88563 0.73721 0.94402 0.87425 1.12481 0.10308 0.13819 0.21686 1.15902 0.83143 0.80832 0.75310 1.07584 0.95093 1.12898 0.35987 0.21363 0.43288 1.17424 0.81381 0.74552 0.51859 0.88815 0.89897 0.88284 0.15966 -0.00332 0.13185 1.17434 0.81400 0.75450 0.50431 0.86459 0.94477 0.82974 0.11705 0.06873 0.15624 1.17435 0.81394 0.75797 0.50468 0.88138 0.91569 0.84167 0.19192 -0.11616 0.21764 1.17427 0.81386 0.77418 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0.26370 0.50012 0.21278 0.50055 0.21553 -1.0430 10.8270 2.1857 11.0946 -151.0769 -148.4668 -143.0537 20.8806 15.1711 -8.1333 -3.5444 -0.9343 4.4787 20.8806 15.1711 -8.1333 -15.0618 152.4141 13.1450 -30.2707 92.0763 33.4568 -8.7658 32.8715 16.9934 0.2460 -5738.0158 -2282.3248 -1043.6163 220.0642 205.0467 412.3679 -34.4220 82.6471 -71.6678 -1304.5361 -1122.9503 -577.3792 33.7378 56.8718 25.6512 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,18,17,15,16,9,10,19,14,8,12,11,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.1,20.1/rA:32SO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s6s11;s4s5;s7;s9s14;s10s14;s11;s12;s6s13;s17;s18s20;s9;s10;s15;s16;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639413 0.000000 1.638407 2.793859 0.000000 1.848753 2.957839 2.742028 0.000000 3.095014 3.291002 4.639016 2.464398 0.000000 5.226649 5.728198 6.368854 3.627260 2.901165 0.000000 6.118626 6.784314 6.656884 6.983843 6.614651 8.764767 0.000000 1.906519 2.862525 2.787309 3.054112 3.440744 5.837406 4.213571 0.000000 2.840576 3.990144 2.959856 3.919059 4.722353 6.841021 3.740932 1.405066 0.000000 2.885656 3.297499 4.097381 3.777208 3.148316 5.780803 3.742799 1.405575 2.460066 0.000000 4.477483 4.533996 6.010759 3.665351 1.383006 2.475224 7.299335 4.674841 5.924312 4.122613 0.000000 5.395658 5.631176 6.777269 4.143084 2.485547 1.407329 8.358335 5.755010 6.894751 5.368548 1.449909 0.000000 2.747756 3.409897 3.999486 1.363879 1.380811 2.482335 7.099492 3.540557 4.621481 3.765519 2.358094 2.794568 0.000000 4.715781 5.430208 5.309963 5.630353 5.403372 7.659269 1.403006 2.810567 2.458556 2.462328 6.236326 7.328496 5.819032 0.000000 4.164941 5.152877 4.353156 5.150220 5.563799 7.686161 2.454796 2.425641 1.409503 2.837673 6.602520 7.603365 5.656857 1.425138 0.000000 4.193475 4.635170 5.191612 5.041615 4.308004 6.759661 2.454372 2.422162 2.831473 1.409240 5.048620 6.252585 4.981041 1.425753 2.458668 0.000000 5.338216 5.105740 6.952660 4.893251 2.435879 3.762451 7.280456 5.249240 6.529017 4.350596 1.434760 2.469118 3.679635 6.372526 7.009256 5.042664 0.000000 6.777929 6.905320 8.189964 5.563519 3.770725 2.441696 9.236990 7.025625 8.163221 6.477293 2.493057 1.420805 4.214842 8.332618 8.755306 7.209554 2.840097 0.000000 4.094544 4.787978 5.103446 2.371650 2.468393 1.329880 8.198669 4.896212 5.835006 5.110638 2.735173 2.332431 1.479602 6.992100 6.818213 6.209050 4.167889 3.632741 0.000000 6.713396 6.468851 8.315302 6.119873 3.719555 4.235962 8.268279 6.602172 7.840750 5.651242 2.466589 2.828707 4.824667 7.496608 8.231488 6.182304 1.401634 2.447198 4.988496 0.000000 7.348522 7.270668 8.874714 6.413245 4.254431 3.730678 9.204253 7.395559 8.585457 6.605047 2.871683 2.453706 5.052323 8.414802 9.041313 7.188133 2.462992 1.405095 4.786091 1.428910 0.000000 2.900510 4.202270 2.406020 3.935281 5.265744 7.154428 4.649212 2.157109 1.095886 3.435887 6.539849 7.399166 4.900561 3.466455 2.199352 3.926470 7.295259 8.730883 6.023757 8.624873 9.281197 0.000000 2.982334 2.994010 4.463236 3.664716 2.421603 5.227004 4.648601 2.158926 3.436224 1.094817 3.288575 4.645973 3.351491 3.468518 3.931415 2.198835 3.391236 5.703617 4.696347 4.728014 5.746901 4.311860 0.000000 5.016583 6.078068 4.910973 5.967018 6.590179 8.564537 2.692829 3.423540 2.176826 3.935637 7.630063 8.565531 6.575192 2.188255 1.097966 3.454443 8.071145 9.717150 7.662516 9.270723 10.041420 2.543343 5.029316 0.000000 5.059544 5.290077 6.191327 5.798365 4.627371 7.038243 2.690495 3.419606 3.929271 2.174230 5.104798 6.332579 5.517856 2.187846 3.453677 1.097814 4.802364 7.110937 6.676839 5.787780 6.884948 5.024233 2.540084 4.362197 0.000000 5.087444 4.673334 6.720672 5.036348 2.637537 4.640693 6.698668 4.829873 6.127071 3.779776 2.172408 3.454715 4.010385 5.811552 6.537296 4.413475 1.095932 3.935845 4.812174 2.184379 3.464806 6.962340 2.763147 7.620151 4.097635 0.000000 7.523073 7.746018 8.837849 6.131713 4.641436 2.632175 10.094449 7.858610 8.934243 7.411571 3.469435 2.159911 4.840776 9.198907 9.551697 8.145731 3.935986 1.096370 3.953250 3.456489 2.191447 9.430905 6.692181 10.470350 8.086485 5.031526 0.000000 4.381263 5.251991 5.063240 2.535495 3.438048 2.086422 8.743470 5.342563 6.104362 5.792619 3.829909 3.332855 2.211705 7.521023 7.159554 6.895044 5.263287 4.523561 1.095761 6.062280 5.766425 6.105662 5.514348 7.903081 7.470115 5.885019 4.651744 0.000000 7.459224 7.081569 9.085430 7.048564 4.598849 5.333572 8.498806 7.214556 8.444285 6.126920 3.457722 3.926352 5.798461 7.848363 8.720792 6.503185 2.165031 3.438404 6.062639 1.097667 2.188842 9.296903 5.199028 9.761066 5.944911 2.516067 4.365078 7.143324 0.000000 8.444531 8.337486 9.969950 7.489357 5.350620 4.616203 10.049179 8.458962 9.632167 7.621828 3.967983 3.449668 6.126169 9.342292 10.030910 8.120598 3.451554 2.176786 5.762928 2.194451 1.096361 10.346212 6.767820 11.018637 7.733847 4.367809 2.539653 6.692346 2.519333 0.000000 6.697972 7.220584 7.406408 7.502964 6.807258 8.955556 1.014892 4.808444 4.561853 4.065151 7.329745 8.405359 7.451883 2.108486 3.375583 2.663880 7.124923 9.156709 8.523337 7.994755 8.979533 5.536607 4.806865 3.704154 2.466517 6.509959 10.039546 9.160757 8.108379 9.754664 0.000000 6.687347 7.467337 7.014232 7.557532 7.427917 9.473783 1.014862 4.811599 4.067321 4.566031 8.161850 9.164181 7.789261 2.109397 2.666495 3.376032 8.223412 10.070393 8.850236 9.215312 10.100897 4.812333 5.537735 2.471536 3.701928 7.675875 10.886253 9.306303 9.473522 10.946094 1.746009 0.000000 0.4173524 0.1840683 0.1451620 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= 235 235 235 235 235 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9959 LenP2D= 31575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.13D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1305.53136216845 -1305.65741489248 -0.126052724031 -1305.38331815398 0.274096738504 -1305.88942395840 -0.506105804419 -1305.74782785899 0.141596099406 -1305.99042982297 -0.242601963977 -1306.13155500348 -0.141125180515 -1306.14420662501 -0.012651621525 -1306.14892394929 -0.004717324280 -1306.14924353904 -0.000319589750 -1306.14928427216 -0.000040733117 -1306.14929452852 -0.000010256361 -1306.14920475506 0.000089773456 -1306.14920414372 0.000000611338 -1306.14920519191 -0.000001048191 -1306.14920524746 -0.000000055544 -1306.14920530059 -0.000000053132 -1306.14920530377 -0.000000003176 -1306.14920530386 -0.000000000098 -1306.14920530395 -0.000000000083 -1306.14920530388 0.000000000068 -1306.14920530391 -0.000000000035 -1306.14920530 22 1.303763891952e+03 -6.635591144532e+03 2.250736096257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10347273e-01 4.25967508e+00 8.59926186e-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 32 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.028373817 0.079658333 0.048518779 -0.059415337 0.002239680 -0.171974791 0.130408507 -0.114134177 0.033372782 -0.020609311 -0.038622300 0.089860510 -0.008507297 0.013638393 -0.024799958 0.012939759 -0.017986814 0.041265432 -0.001340032 -0.004748520 -0.000947188 -0.010576894 -0.014092170 0.005748276 0.020936692 0.011286932 0.018804870 -0.007793532 0.030175583 -0.011829208 0.009496897 -0.004291637 -0.006414230 -0.016937590 0.012017189 -0.002696357 0.039771024 -0.021872765 -0.056854411 0.010940257 0.029780072 0.005333658 0.011537842 -0.008510225 0.009776230 -0.009952743 0.004785777 -0.009815022 -0.010126967 0.015292863 -0.033494160 -0.023933094 0.016618027 0.007563878 -0.041655322 0.013911297 0.056282184 0.013234684 -0.005679745 -0.021404706 -0.014611415 0.006461313 0.022083836 -0.000652756 -0.008748307 -0.001061726 -0.004395051 -0.008644278 -0.002862265 0.005891978 0.003019427 0.004267015 -0.001843735 0.006858275 -0.002282682 0.005406021 -0.004061605 -0.002188996 0.000260598 -0.001523555 0.006965533 0.006320632 -0.005105598 0.003234532 -0.002015107 0.002828274 -0.006938554 -0.006155600 0.004307379 0.001305130 -0.000187679 0.003101952 -0.000244302 0.001938385 0.002040928 0.001425908 0.171974791 0.033250676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1306.26742907264 -1306.26750692680 -0.000077854165 -1306.26749629389 0.000010632913 -1306.26750794179 -0.000011647900 -1306.26771523073 -0.000207288937 -1306.26771422149 0.000001009239 -1306.26771570966 -0.000001488169 -1306.26771583292 -0.000000123268 -1306.26771611739 -0.000000284462 -1306.26771612810 -0.000000010716 -1306.26771612867 -0.000000000564 -1306.26771612915 -0.000000000486 -1306.26771612918 -0.000000000032 -1306.26771613 13 1.300903814601e+03 -6.449796837881e+03 2.159557442582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 V V V V V V V V V -88.142679 -18.604402 -18.602492 -13.928657 -13.893457 -13.865126 -13.865022 -9.864189 -9.843755 -9.827620 -9.824772 -9.821411 -9.815518 -9.811333 -9.809753 -9.809300 -9.806196 -9.805524 -9.801026 -9.800509 -9.794350 -7.732674 -5.752326 -5.750722 -5.750437 -0.811954 -0.771960 -0.757612 -0.713701 -0.710873 -0.673273 -0.670289 -0.643598 -0.581337 -0.576669 -0.568337 -0.553253 -0.502161 -0.472090 -0.465889 -0.451001 -0.431819 -0.420139 -0.390676 -0.384267 -0.369702 -0.361664 -0.336559 -0.313472 -0.301809 -0.298363 -0.294706 -0.284015 -0.279990 -0.274759 -0.266242 -0.264139 -0.250838 -0.243201 -0.239166 -0.216078 -0.210706 -0.206533 -0.202884 -0.186436 -0.180696 -0.139271 -0.134266 -0.129921 -0.120309 -0.107768 -0.097775 -0.090106 -0.085876 -0.079103 -0.075337 -0.064648 -0.049481 0.031837 0.060373 0.066546 0.069016 0.076184 0.089603 0.128118 0.140435 0.143638 0.159749 0.175965 0.180744 0.198550 0.204516 0.213271 0.227845 0.228606 0.240053 0.242683 0.247277 0.255491 0.263443 0.271334 0.277746 0.292134 0.302144 0.313088 0.319333 0.331035 0.336745 0.354490 0.358679 0.365556 0.370638 0.377462 0.382365 0.398971 0.403593 0.416088 0.423234 0.424867 0.429403 0.434434 0.437279 0.441275 0.443255 0.454530 0.457407 0.462363 0.466010 0.472339 0.476315 0.479202 0.484336 0.498620 0.502697 0.509103 0.510845 0.513799 0.515702 0.522242 0.529797 0.532552 0.541214 0.544429 0.545895 0.553895 0.573577 0.577095 0.583569 0.590001 0.598203 0.608136 0.626098 0.636129 0.645445 0.666479 0.674906 0.702079 0.707423 0.709196 0.718718 0.723155 0.725336 0.727759 0.737571 0.749001 0.759354 0.765764 0.781469 0.785769 0.789298 0.806672 0.813703 0.839371 0.851324 0.866375 0.880238 0.890583 0.919814 0.924086 0.946017 0.970186 0.980761 0.986733 1.003121 1.007206 1.022708 1.033559 1.048669 1.052642 1.074708 1.087373 1.091263 1.100374 1.130308 1.138546 1.154674 1.184195 1.208507 1.231769 1.243164 1.257578 1.291235 1.314412 1.343373 1.354492 1.397078 1.443179 1.491221 1.503936 1.537863 1.565528 1.576471 1.602368 1.669449 1.761946 5.224539 5.263854 5.306603 7.552343 22.375417 22.393423 22.533579 22.638617 22.658472 22.679465 22.684468 22.728484 22.741067 22.769135 22.782015 22.803924 22.877146 22.887393 31.571373 31.655199 31.673543 31.718811 41.572816 41.621751 191.793024 121.098432 29.119782 29.119525 22.047398 22.046185 22.045610 22.046139 15.958253 15.955962 15.954749 15.954644 15.954109 15.953602 15.955378 15.954878 15.955291 15.956520 15.954457 15.956095 15.955323 15.954692 18.408859 17.472266 17.476373 17.477743 2.537077 1.804431 1.852039 2.696110 2.217283 1.810836 1.581943 1.765558 1.606581 1.832194 1.667793 1.792184 2.212527 1.733544 1.404543 1.693725 1.525107 1.973436 1.403193 1.228699 1.403802 1.605172 1.633512 1.552899 1.384344 1.443725 1.373692 1.894188 1.199385 1.423175 1.343974 1.096631 1.079234 1.954882 2.306160 1.550394 1.362258 1.424532 1.106395 1.281431 1.367805 1.402653 1.722838 1.274190 1.959848 1.257872 2.077601 1.698258 2.108199 2.091709 2.238511 2.094285 1.667289 1.649760 1.393024 1.896598 2.688425 1.903645 1.615490 1.709651 2.403272 2.484508 2.427030 2.118260 1.338941 1.421751 1.373522 2.047291 1.217231 1.131668 1.268005 1.946823 1.338739 1.298182 1.419491 1.669751 1.663943 1.683256 1.384983 1.015127 1.615096 1.342362 1.215686 1.294700 1.477536 1.390754 1.290824 1.372104 1.406861 1.265789 1.340000 1.364349 1.512413 1.874159 1.567590 1.763779 2.327248 2.212938 1.439853 1.532519 1.787409 1.792381 1.731080 1.916240 1.557466 1.698529 1.674462 2.302076 1.772756 1.999640 2.024692 1.860996 1.997681 1.908891 2.136583 1.960762 2.116000 2.252534 2.085503 2.049430 2.134229 2.031337 1.992825 1.961704 2.141945 2.141435 2.089153 2.276276 2.640293 2.532907 2.169112 2.037994 2.123266 2.284137 3.160066 2.432891 2.856551 2.654973 2.862406 2.166219 2.301385 2.172695 2.457005 2.302413 2.700903 2.476615 2.419847 2.527499 2.273445 2.442025 2.786700 2.461035 2.598977 2.503652 2.697108 2.713715 2.748078 2.968998 2.621071 2.716890 2.869066 2.845182 2.833066 2.746237 2.841818 2.910422 2.854992 2.802749 2.979316 3.131668 2.928956 2.989231 2.566240 2.637078 3.204301 2.878722 2.717476 2.686779 2.716437 2.821621 2.736706 2.982249 4.048904 3.763070 4.357622 3.471433 3.039019 3.765693 4.274661 4.703178 13.882033 13.814894 13.859191 29.747923 57.409871 57.413375 57.414649 57.407507 57.411586 57.406853 57.402947 57.387730 57.393482 57.396946 57.397701 57.396925 57.381145 57.383875 80.070935 80.067520 80.068096 80.067240 105.857326 105.851691 495.405542 1.300903814601D+03 PT3990.600S 2017-04-14T04:58:28.000+02:00 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 32 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.064946 -0.581872 -0.609086 -0.440748 0.001743 -0.014067 -0.714006 -0.210308 -0.228272 -0.183094 0.065608 0.043655 0.048586 0.528323 -0.426662 -0.445566 -0.367002 -0.334173 -0.444384 -0.239513 -0.258436 0.274233 0.304058 0.209550 0.215061 0.256648 0.233873 0.251460 0.215373 0.213045 0.287099 0.283925 -1.00000 -13.86513 -13.86502 -9.86419 -9.84375 -9.82762 -9.82477 -9.82141 -9.81552 -9.81133 -9.80975 -9.80930 -9.80620 -9.80552 -9.80103 -9.80051 -9.79435 -7.73267 -5.75233 -5.75072 -5.75044 -0.81195 -0.77196 -0.75761 -0.71370 -0.71087 -0.67327 -0.67029 -0.64360 -0.58134 -0.57667 -0.56834 -0.55325 -0.50216 -0.47209 -0.46589 -0.45100 -0.43182 -0.42014 -0.39068 -0.38427 -0.36970 -0.36166 -0.33656 -0.31347 -0.30181 -0.29836 -0.29471 -0.28402 -0.27999 -0.27476 -0.26624 -0.26414 -0.25084 -0.24320 -0.23917 -0.21608 -0.21071 -0.20653 -0.20288 -0.18644 -0.18070 -0.13927 -0.13427 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74106 1.22733 0.97844 1.00461 1.14258 0.61568 1.79722 1.79666 1.79575 0.20912 0.20953 0.20882 0.70122 0.69122 0.68811 0.44012 0.46832 0.34968 1.13284 0.85898 0.97355 1.01651 1.20377 1.22126 0.83990 0.49357 0.51797 0.31453 1.13281 0.85899 0.97191 1.00858 1.00047 1.10428 1.17287 0.39793 0.46297 0.49348 1.16021 0.82979 0.89823 0.94925 0.85736 1.02122 0.89914 0.12557 0.36188 0.30453 1.15970 0.83032 0.87347 0.78856 1.00998 0.91315 1.01227 0.13849 0.12039 0.22915 1.15980 0.83025 0.88957 0.76107 1.03515 0.87919 0.99480 0.13356 0.11898 0.23266 1.15903 0.83143 0.80893 0.75458 1.03953 0.95888 1.15622 0.30861 0.21751 0.47203 1.17444 0.81392 0.74406 0.59583 0.88107 0.82515 0.86453 0.11716 -0.01463 0.16992 1.17441 0.81405 0.75600 0.53539 0.87118 0.93733 0.79884 0.08443 0.05822 0.19359 1.17442 0.81399 0.76047 0.53137 0.91721 0.89238 0.79482 0.17054 -0.11605 0.20043 1.17440 0.81395 0.76872 0.36331 0.85944 0.83982 0.87713 0.08555 0.07607 0.05483 1.17433 0.81400 0.76108 0.36421 0.91418 0.83869 0.84260 -0.01760 0.10995 0.12616 1.17444 0.81416 0.78360 0.30739 0.87533 0.82593 0.85090 -0.00495 0.13420 0.17157 1.17446 0.81414 0.77053 0.30746 0.88404 0.83503 0.83051 -0.09784 -0.08403 0.05876 1.17431 0.81418 0.74276 0.52969 0.88986 0.89783 0.84676 0.20093 0.08296 0.23459 1.17431 0.81416 0.74338 0.53407 0.87200 0.91932 0.84323 0.10257 0.19915 0.22969 1.17438 0.81405 0.75223 0.54004 0.90621 0.83559 0.87162 0.09501 0.16594 0.19380 1.17441 0.81405 0.75503 0.53586 0.89828 0.83415 0.87522 0.15440 0.14164 0.15096 1.17446 0.81409 0.77383 0.51458 0.84870 0.84173 0.87782 0.16105 0.18140 0.21106 1.17443 0.81416 0.75436 0.51822 0.89394 0.83957 0.86639 0.01103 0.20813 0.15033 1.17438 0.81423 0.74868 0.51701 0.89907 0.84975 0.86553 0.14784 0.17761 0.06961 0.50581 0.20785 0.50226 0.19864 0.51603 0.27943 0.51583 0.27623 0.51416 0.25496 0.51463 0.25348 0.51452 0.24642 0.51826 0.27967 0.51809 0.27704 0.49778 0.20942 0.49819 0.21168 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 32 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.934527 -0.572886 -0.604290 -0.407181 -0.075490 -0.035030 -0.706746 -0.171444 -0.223437 -0.139582 0.086783 0.072395 0.067446 0.506928 -0.413868 -0.431892 -0.348876 -0.334004 -0.398710 -0.230566 -0.263692 0.286340 0.299093 0.204545 0.207941 0.230876 0.231886 0.239055 0.202073 0.204870 0.292796 0.290138 -1.00000 2.41279919e-01 4.68065717e+00 1.36735098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6133 11.8970 0.3475 11.9179 -154.2088 -149.4823 -144.8311 24.2270 10.4786 -4.3696 -4.7014 0.0251 4.6763 24.2270 10.4786 -4.3696 42.3071 180.5559 -11.4175 -15.3348 120.5497 11.7160 -9.4451 38.6578 -12.1275 4.7613 -6788.8967 -2545.5072 -881.8996 183.1346 287.9055 370.8881 141.6137 137.2100 145.7641 -1522.6398 -1375.5939 -610.2297 133.1409 59.8174 -31.8140 0 -1306.2677161 8.905E-9 5.207E-5 -3.4953808,0.0186951,3.4766857,18.0121849,7.7905794,-3.2487166 C01 [X(C14H11N4O2S1)] 0.532464 4.4655356 0.1788893 @ 0.000000340 0.000136386 0.000074744 -0.000042449 -0.000035070 -0.000231246 0.000072382 -0.000102551 0.000091979 0.000066816 -0.000053619 0.000105364 0.000074043 -0.000123992 0.000103956 -0.000028584 -0.000016028 0.000040746 0.000014407 0.000039874 -0.000013309 -0.000016536 0.000002091 0.000031494 -0.000052729 -0.000048412 0.000006618 -0.000048749 -0.000124830 0.000004268 -0.000068030 0.000045053 -0.000012820 0.000042703 0.000024084 -0.000047358 -0.000119873 0.000125596 -0.000095501 -0.000003679 -0.000035542 0.000008786 0.000035796 0.000056522 0.000002118 0.000000043 0.000066134 -0.000014486 0.000041405 -0.000017516 -0.000014701 -0.000044203 -0.000011162 0.000037559 0.000066904 0.000014833 -0.000016017 -0.000008689 0.000007624 -0.000016809 -0.000004755 0.000009813 -0.000009932 0.000006627 -0.000001806 -0.000004759 0.000027446 0.000022463 0.000005718 0.000005599 0.000003024 0.000007687 0.000005366 0.000004485 -0.000017267 0.000001864 0.000001082 -0.000012673 -0.000007606 0.000010006 -0.000001233 -0.000009740 0.000006090 0.000023945 0.000008705 0.000000304 -0.000019531 -0.000014116 0.000001399 -0.000004555 -0.000003663 -0.000001996 -0.000007646 0.000002958 -0.000004339 -0.000005138 288.2403999999998 AuxInfo=1/0/N:21,20,18,17,15,16,9,10,19,14,8,12,11,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.1,20.1/rA:32SO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s6s11;s4s5;s7;s9s14;s10s14;s11;s12;s6s13;s17;s18s20;s9;s10;s15;s16;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005337 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2403999999998 -1 1 AuxInfo=1/0/N:21,20,18,17,15,16,9,10,19,14,8,12,11,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.1,20.1/rA:32SO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s6s11;s4s5;s7;s9s14;s10s14;s11;s12;s6s13;s17;s18s20;s9;s10;s15;s16;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11974.inp" -scrdir="/scratch/" chk=000005337-Freq.chk nprocshared=8 mem=31GB #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 000005337 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000074 0.044824 0.016978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.913572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.0679020077 240 560 240 78 78 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 32 32 32 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,18,17,15,16,9,10,19,14,8,12,11,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.1,20.1/rA:32SO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s6s11;s4s5;s7;s9s14;s10s14;s11;s12;s6s13;s17;s18s20;s9;s10;s15;s16;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639412 0.000000 1.638407 2.793859 0.000000 1.848753 2.957838 2.742028 0.000000 3.095013 3.291001 4.639015 2.464398 0.000000 5.226649 5.728198 6.368854 3.627260 2.901165 0.000000 6.118626 6.784314 6.656884 6.983843 6.614651 8.764767 0.000000 1.906519 2.862525 2.787309 3.054112 3.440743 5.837406 4.213571 0.000000 2.840577 3.990144 2.959856 3.919059 4.722353 6.841021 3.740931 1.405067 0.000000 2.885656 3.297499 4.097381 3.777207 3.148316 5.780803 3.742800 1.405576 2.460067 0.000000 4.477483 4.533996 6.010759 3.665351 1.383006 2.475225 7.299335 4.674841 5.924312 4.122613 0.000000 5.395658 5.631175 6.777269 4.143084 2.485547 1.407330 8.358335 5.755009 6.894751 5.368548 1.449909 0.000000 2.747756 3.409897 3.999486 1.363879 1.380811 2.482336 7.099492 3.540556 4.621481 3.765518 2.358094 2.794568 0.000000 4.715781 5.430208 5.309963 5.630353 5.403372 7.659269 1.403006 2.810568 2.458556 2.462329 6.236326 7.328495 5.819031 0.000000 4.164941 5.152877 4.353156 5.150220 5.563799 7.686161 2.454796 2.425641 1.409503 2.837673 6.602520 7.603365 5.656857 1.425138 0.000000 4.193475 4.635170 5.191611 5.041614 4.308003 6.759660 2.454372 2.422162 2.831473 1.409240 5.048619 6.252585 4.981040 1.425753 2.458668 0.000000 5.338216 5.105740 6.952660 4.893251 2.435879 3.762452 7.280457 5.249241 6.529018 4.350596 1.434760 2.469118 3.679634 6.372526 7.009257 5.042664 0.000000 6.777929 6.905319 8.189963 5.563518 3.770725 2.441696 9.236990 7.025625 8.163221 6.477292 2.493057 1.420805 4.214842 8.332618 8.755306 7.209554 2.840097 0.000000 4.094544 4.787978 5.103446 2.371650 2.468393 1.329880 8.198670 4.896212 5.835006 5.110638 2.735173 2.332431 1.479602 6.992100 6.818213 6.209049 4.167889 3.632741 0.000000 6.713396 6.468850 8.315302 6.119873 3.719554 4.235962 8.268279 6.602172 7.840750 5.651242 2.466588 2.828707 4.824666 7.496608 8.231489 6.182304 1.401633 2.447198 4.988495 0.000000 7.348521 7.270668 8.874714 6.413245 4.254432 3.730678 9.204253 7.395559 8.585458 6.605046 2.871683 2.453706 5.052323 8.414801 9.041313 7.188132 2.462992 1.405095 4.786091 1.428909 0.000000 2.900511 4.202270 2.406021 3.935282 5.265745 7.154428 4.649211 2.157110 1.095886 3.435887 6.539849 7.399166 4.900561 3.466455 2.199351 3.926470 7.295259 8.730883 6.023757 8.624873 9.281197 0.000000 2.982333 2.994010 4.463236 3.664716 2.421603 5.227004 4.648602 2.158926 3.436224 1.094817 3.288575 4.645973 3.351490 3.468519 3.931415 2.198834 3.391237 5.703617 4.696348 4.728014 5.746901 4.311860 0.000000 5.016583 6.078068 4.910973 5.967018 6.590179 8.564537 2.692830 3.423541 2.176826 3.935637 7.630063 8.565532 6.575192 2.188256 1.097966 3.454443 8.071145 9.717150 7.662517 9.270724 10.041420 2.543343 5.029316 0.000000 5.059544 5.290076 6.191327 5.798365 4.627371 7.038244 2.690495 3.419605 3.929270 2.174229 5.104798 6.332580 5.517856 2.187846 3.453677 1.097814 4.802364 7.110937 6.676840 5.787781 6.884948 5.024232 2.540084 4.362197 0.000000 5.087443 4.673333 6.720671 5.036347 2.637536 4.640692 6.698667 4.829872 6.127070 3.779775 2.172407 3.454715 4.010384 5.811551 6.537296 4.413474 1.095932 3.935845 4.812174 2.184380 3.464807 6.962340 2.763146 7.620151 4.097634 0.000000 7.523073 7.746018 8.837848 6.131713 4.641436 2.632175 10.094449 7.858610 8.934243 7.411571 3.469435 2.159911 4.840776 9.198907 9.551697 8.145731 3.935986 1.096370 3.953250 3.456488 2.191447 9.430905 6.692181 10.470350 8.086485 5.031526 0.000000 4.381263 5.251991 5.063239 2.535495 3.438048 2.086421 8.743470 5.342563 6.104362 5.792619 3.829909 3.332854 2.211706 7.521022 7.159555 6.895043 5.263287 4.523561 1.095760 6.062279 5.766424 6.105662 5.514348 7.903081 7.470115 5.885018 4.651744 0.000000 7.459224 7.081569 9.085430 7.048564 4.598849 5.333572 8.498807 7.214556 8.444286 6.126920 3.457722 3.926351 5.798460 7.848363 8.720792 6.503185 2.165031 3.438404 6.062639 1.097668 2.188842 9.296903 5.199028 9.761067 5.944912 2.516068 4.365078 7.143323 0.000000 8.444531 8.337486 9.969950 7.489357 5.350621 4.616204 10.049179 8.458962 9.632168 7.621828 3.967983 3.449668 6.126169 9.342291 10.030910 8.120598 3.451553 2.176786 5.762928 2.194451 1.096361 10.346212 6.767820 11.018637 7.733847 4.367809 2.539653 6.692346 2.519332 0.000000 6.697972 7.220584 7.406407 7.502964 6.807257 8.955556 1.014892 4.808444 4.561852 4.065151 7.329744 8.405359 7.451882 2.108485 3.375582 2.663880 7.124923 9.156709 8.523337 7.994755 8.979533 5.536606 4.806865 3.704154 2.466517 6.509958 10.039545 9.160756 8.108379 9.754664 0.000000 6.687347 7.467336 7.014232 7.557532 7.427917 9.473783 1.014862 4.811599 4.067321 4.566031 8.161850 9.164181 7.789261 2.109397 2.666495 3.376032 8.223412 10.070393 8.850236 9.215312 10.100897 4.812333 5.537735 2.471536 3.701928 7.675874 10.886253 9.306303 9.473522 10.946094 1.746008 0.000000 C14H11N4O2S(1-) 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 0 288.2403999999998 AuxInfo=1/0/N:21,20,18,17,15,16,9,10,19,14,8,12,11,13,7,6,5,4,2,3,1/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.1,20.1/rA:32SO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s5;s6s11;s4s5;s7;s9s14;s10s14;s11;s12;s6s13;s17;s18s20;s9;s10;s15;s16;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173524 0.1840683 0.1451620 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= 11628 NPrTT= 59813 LenC2= 9959 LenP2D= 31575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.13D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1305.62847327317 -1305.75513961639 -0.126666343225 -1304.64634196920 1.108797647198 -1305.86866648201 -1.222324512810 -1305.92182109539 -0.053154613385 -1306.01316262618 -0.091341530787 -1306.23812233931 -0.224959713135 -1306.25467926511 -0.016556925800 -1306.26451569222 -0.009836427104 -1306.26736523391 -0.002849541693 -1306.26767749377 -0.000312259863 -1306.26773194144 -0.000054447667 -1306.26773635539 -0.000004413947 -1306.26765221927 0.000084136114 -1306.26765110525 0.000001114025 -1306.26765276235 -0.000001657102 -1306.26765276088 0.000000001471 -1306.26765304707 -0.000000286187 -1306.26765306369 -0.000000016629 -1306.26765306454 -0.000000000848 -1306.26765306495 -0.000000000411 -1306.26765306496 -0.000000000005 -1306.26765306503 -0.000000000074 -1306.26765307 23 1.300904135753e+03 -6.449797718259e+03 2.159558027433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391466. IVT= 195166 IEndB= 195166 NGot= 4160749568 MDV= 3742356743 LenX= 3742356743 LenY= 3742298702 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206017. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 8.99D+02 1.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 2.25D+02 2.44D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.12D+00 1.57D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.07D-03 2.70D-03. 86 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 4.41D-07 4.86D-05. 23 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 5.85D-11 6.26D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.02D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 496 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.574 36.130 245.750 9.461 26.184 145.876 618.548 157.788 585.889 38.326 117.488 354.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1944.600S 2017-04-14T05:02:54.000+02:00 -88.14269 -18.60440 -18.60249 -13.92865 -13.89345 -13.86511 -13.86502 -9.86419 -9.84374 -9.82761 -9.82476 -9.82140 -9.81551 -9.81132 -9.80974 -9.80930 -9.80619 -9.80551 -9.80103 -9.80051 -9.79435 -7.73268 -5.75233 -5.75073 -5.75044 -0.81195 -0.77195 -0.75761 -0.71370 -0.71087 -0.67327 -0.67029 -0.64359 -0.58133 -0.57666 -0.56834 -0.55325 -0.50216 -0.47209 -0.46588 -0.45100 -0.43182 -0.42013 -0.39067 -0.38426 -0.36969 -0.36166 -0.33655 -0.31347 -0.30181 -0.29836 -0.29470 -0.28401 -0.27998 -0.27476 -0.26625 -0.26413 -0.25083 -0.24320 -0.23917 -0.21608 -0.21071 -0.20653 -0.20288 -0.18643 -0.18069 -0.13927 -0.13426 -0.12992 -0.12030 -0.10777 -0.09777 -0.09010 -0.08587 -0.07910 -0.07533 -0.06464 -0.04948 0.03183 0.06038 0.06655 0.06902 0.07619 0.08960 0.12812 0.14043 0.14364 0.15975 0.17597 0.18075 0.19856 0.20453 0.21328 0.22785 0.22861 0.24006 0.24269 0.24728 0.25551 0.26346 0.27136 0.27777 0.29217 0.30216 0.31310 0.31938 0.33106 0.33675 0.35451 0.35871 0.36560 0.37068 0.37750 0.38243 0.39900 0.40364 0.41613 0.42327 0.42490 0.42942 0.43445 0.43730 0.44130 0.44328 0.45456 0.45744 0.46237 0.46601 0.47238 0.47632 0.47920 0.48436 0.49863 0.50275 0.50912 0.51090 0.51392 0.51573 0.52228 0.52980 0.53255 0.54123 0.54444 0.54589 0.55392 0.57359 0.57713 0.58354 0.59002 0.59820 0.60813 0.62610 0.63616 0.64545 0.66650 0.67492 0.70210 0.70743 0.70923 0.71871 0.72315 0.72533 0.72776 0.73757 0.74898 0.75934 0.76579 0.78144 0.78577 0.78931 0.80669 0.81370 0.83941 0.85132 0.86634 0.88024 0.89058 0.91982 0.92410 0.94601 0.97018 0.98074 0.98673 1.00312 1.00720 1.02272 1.03355 1.04867 1.05265 1.07475 1.08738 1.09127 1.10037 1.13030 1.13857 1.15470 1.18420 1.20852 1.23177 1.24312 1.25763 1.29124 1.31443 1.34340 1.35450 1.39709 1.44318 1.49124 1.50393 1.53786 1.56557 1.57647 1.60241 1.66944 1.76194 5.22454 5.26386 5.30660 7.55233 22.37542 22.39343 22.53359 22.63862 22.65848 22.67947 22.68447 22.72849 22.74107 22.76914 22.78202 22.80394 22.87715 22.88740 31.57138 31.65521 31.67355 31.71883 41.57282 41.62175 191.79302 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 32 S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.934204 -0.572841 -0.604216 -0.407164 -0.075763 -0.035137 -0.706697 -0.171422 -0.223240 -0.139631 0.087080 0.072516 0.067550 0.506801 -0.413828 -0.431840 -0.348897 -0.334067 -0.398659 -0.230619 -0.263691 0.286294 0.299072 0.204525 0.207935 0.230906 0.231895 0.239059 0.202087 0.204865 0.292793 0.290130 -1.00000 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 21 S O O N N N N C C C C C C C C C C C C C C 0.934204 -0.572841 -0.604216 -0.407164 -0.075763 -0.035137 -0.123773 -0.171422 0.063054 0.159441 0.087080 0.072516 0.067550 0.506801 -0.209304 -0.223906 -0.117991 -0.102172 -0.159600 -0.028532 -0.058826 -1.00000 -7.17790323e-01 4.33702111e+00 -9.65039427e-01 3.24574080e+02 3.61297513e+01 2.45750335e+02 9.46102677e+00 2.61842409e+01 1.45876174e+02 -10.9090 -0.0012 0.0006 0.0009 3.7176 6.9819 21.2257 30.7421 48.0738 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 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|A|A|A 21.1667 30.7072 48.0418 66.0883 81.8362 115.9914 133.6804 162.4273 183.2499 219.8840 222.8024 231.7368 262.7059 287.8326 296.9388 325.9141 357.4015 370.7759 396.5412 405.3676 413.1648 418.3962 446.9879 484.7954 504.9549 520.3079 531.7192 552.2748 570.1407 590.7951 624.4390 626.6469 669.7542 720.1138 729.4052 751.6204 758.6267 777.8136 791.3134 803.9236 809.4220 824.9757 853.7785 887.8697 898.6293 906.4922 938.1641 944.0882 954.8763 961.8051 967.7200 987.8620 1011.2233 1013.8440 1053.2222 1097.5759 1116.5851 1143.1192 1173.6588 1175.6520 1219.6868 1250.5702 1288.7545 1295.4026 1300.6323 1348.3292 1368.5311 1392.2609 1398.6472 1418.5074 1448.0742 1458.8685 1481.8323 1507.6648 1544.5650 1590.4090 1607.4150 1608.7571 1633.3074 3104.7474 3107.4196 3111.9139 3122.9586 3132.8020 3140.1099 3146.4264 3152.2973 3153.4822 3570.4656 3713.7727 5.2820 5.5803 4.2116 6.6763 6.2664 6.1585 7.2412 6.4246 4.8470 7.9839 9.6443 9.1071 1.2878 6.3430 7.4201 6.4989 1.0380 5.5268 3.3823 6.7802 3.0287 4.6788 9.6756 4.4875 6.5770 5.8054 3.3315 4.1111 8.2906 7.4074 9.2939 7.0298 3.3297 7.3299 2.9135 1.3639 6.4018 3.3061 8.3565 2.3932 1.9388 1.8526 1.6841 6.3192 1.4825 14.1310 1.3769 1.4289 6.1843 1.2903 1.3418 4.9503 2.0113 1.4419 2.4478 1.8275 1.1997 1.2585 1.3376 1.6297 2.7419 1.8969 1.7010 2.7232 1.8626 1.9127 7.8315 7.7588 3.9038 3.1809 3.3378 3.8376 2.7921 6.9568 7.0883 7.5980 6.6402 4.5619 1.2423 1.0842 1.0892 1.0894 1.0882 1.0913 1.0944 1.0940 1.0999 1.0948 1.0442 1.1040 0.0014 0.0031 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