Gaussian 09 GINC-KIMIK2079 CBGUSER 000284029 EM64L-G09RevD.01 26-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 238.26449999999988 0 1 AuxInfo=1/0/N:9,16,14,15,12,13,7,8,5,6,10,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.1/rA:33SSO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6;;s2s3s10;s10;s10;s12;s13;s14s15;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1610.inp" -scrdir="/scratch/" chk=000284029.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284029 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 6 28 8 11 11 5 7 22 6 17 18 9 19 8 20 21 23 24 25 26 27 11 12 13 14 29 15 30 16 31 16 32 33 1.8428 1.3491 1.8172 1.8029 1.1993 1.4976 1.4981 1.027 1.5348 1.1151 1.112 1.5156 1.1145 1.5263 1.1148 1.1132 1.1107 1.1098 1.0972 1.0984 1.1031 1.4767 1.4059 1.4021 1.3957 1.092 1.3984 1.0922 1.3998 1.0893 1.3983 1.0894 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 6 8 5 5 7 4 4 4 6 6 17 1 1 1 5 5 9 4 4 4 8 8 20 2 2 2 7 7 23 6 6 6 25 25 26 11 11 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 11 7 22 22 6 17 18 17 18 18 5 9 19 9 19 19 8 20 21 20 21 21 7 23 24 23 24 24 25 26 27 26 27 27 12 13 13 3 10 10 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 99.7917 102.881 111.5853 109.5355 109.547 108.7209 108.2779 112.6281 109.9354 110.9355 106.2755 107.9969 105.4166 108.9206 113.1843 110.8173 110.2633 107.87 108.0759 113.023 110.4414 110.6566 106.7517 109.0374 109.9305 107.7556 111.8151 111.3676 106.8391 112.2568 112.8077 110.068 107.547 107.6143 106.234 118.1572 121.6538 120.1882 120.7743 111.0344 128.1578 119.8406 119.7378 120.4214 119.5976 120.8618 119.5381 119.9854 119.9524 120.062 120.227 119.7629 120.0101 120.1565 119.8909 119.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 11 11 11 8 8 7 7 7 22 22 22 5 5 5 22 22 22 4 4 4 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 12 12 13 13 11 11 13 13 11 11 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 8 8 8 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 9 19 7 23 24 3 10 6 17 18 6 17 18 8 20 21 8 20 21 1 9 19 1 9 19 1 9 19 25 26 27 25 26 27 25 26 27 2 23 24 2 23 24 2 23 24 2 3 2 3 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 71.5408 -167.1956 -48.8815 -95.6173 27.2896 143.3719 -3.5725 178.3666 -175.8624 -56.4516 60.7704 62.6599 -177.9293 -60.7073 176.526 57.1043 -60.8084 -62.003 178.5753 60.6626 -173.0064 70.6856 -53.7798 68.6234 -47.6846 -172.15 -48.6315 -164.9395 70.5951 65.8994 -55.8017 -174.2587 -176.2768 62.0221 -56.4349 -51.5107 -173.2117 68.3312 -175.6483 62.5798 -56.8704 -57.7384 -179.5102 61.0395 60.2469 -61.525 179.0248 140.0236 -37.8575 -40.2999 141.8189 -179.5207 0.6195 0.7979 -179.0619 179.8084 -0.7743 -0.5216 178.8957 -0.4722 179.6964 179.3866 -0.4448 -0.078 179.9905 -179.5031 0.5653 -0.1255 -179.9844 179.7056 -0.1532 0.4029 -179.7383 -179.6657 0.1931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 7726 LenP2D= 23871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.01D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00215 0.00246 0.00282 0.00395 0.00412 0.00428 0.00559 0.01503 0.01695 0.01782 0.02048 0.02085 0.02087 0.02102 0.02111 0.02116 0.02131 0.02156 0.04165 0.04416 0.04583 0.04729 0.05001 0.05189 0.05429 0.05579 0.05601 0.05700 0.05933 0.07471 0.08655 0.08841 0.11475 0.11936 0.12400 0.12625 0.13827 0.15512 0.15920 0.15998 0.16000 0.16002 0.16016 0.16045 0.16072 0.16323 0.16731 0.18936 0.19539 0.20487 0.22006 0.22038 0.22371 0.23291 0.23555 0.23785 0.23942 0.25121 0.25405 0.25627 0.26503 0.26778 0.29248 0.30054 0.30225 0.31483 0.32090 0.32107 0.32217 0.32301 0.32419 0.32598 0.32647 0.32914 0.33429 0.33598 0.33919 0.34040 0.34590 0.34607 0.34813 0.34884 0.34912 0.37899 0.41580 0.42118 0.43338 0.45439 0.45832 0.46234 0.47282 1.00165 RFO step: Lambda=-1.28200410D-07. 1 2 3 0.00301693 0.00000788 0.00000000 0.00000246 0.00000018 0.00000018 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 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 A55 A56 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 3.61614 2.62272 3.56781 3.53685 2.37514 2.79490 2.79376 1.94597 2.92032 2.09103 2.11317 2.90346 2.09027 2.90882 2.08972 2.10628 2.08584 2.08054 2.08573 2.08935 2.08596 2.82202 2.68794 2.68348 2.66252 2.06898 2.66492 2.07014 2.67501 2.06983 2.67425 2.06953 2.07053 1.68244 1.71037 2.02837 1.95002 1.94194 1.92751 1.89375 1.97238 1.89448 1.90882 1.86437 1.91927 1.86885 1.85770 1.97322 1.91811 1.92260 1.89813 1.88854 1.98355 1.91448 1.90620 1.87217 1.95503 1.85151 1.85489 1.93404 1.94552 1.91905 1.94524 1.93233 1.89804 1.89213 1.90657 1.88860 2.05089 2.14683 2.08546 2.11128 2.01484 2.15704 2.09836 2.06876 2.11607 2.09623 2.09803 2.08892 2.09530 2.09273 2.09515 2.09753 2.09113 2.09453 2.09349 2.09555 2.09414 1.02150 -3.11149 -1.05538 -1.49909 0.61322 2.65547 -0.03106 3.11875 -2.91303 -0.83857 1.22566 1.11596 -3.09275 -1.02853 2.87619 0.79757 -1.27975 -1.14891 3.05565 0.97833 -3.06016 1.13531 -1.02069 1.14900 -0.93872 -3.09472 -0.87903 -2.96674 1.16044 1.12299 -0.98462 -3.05739 -3.04374 1.13184 -0.94094 -0.89021 -2.99782 1.21259 3.09029 1.02638 -1.11699 -1.13058 3.08869 0.94532 0.91666 -1.14726 2.99256 3.10722 -0.02591 -0.03558 3.11447 -3.14083 -0.00038 0.00193 -3.14080 3.14045 -0.00305 -0.00238 3.13731 -0.00045 3.14072 -3.14087 0.00031 0.00134 -3.14142 -3.13836 0.00207 -0.00061 3.14149 3.14141 0.00032 0.00016 3.14125 -3.14027 0.00082 0.00002 -0.00005 0.00006 0.00001 -0.00005 0.00003 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00007 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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 -0.00003 0.00000 0.00008 0.00024 0.00016 0.00014 0.00000 0.00002 -0.00008 0.00001 0.00004 0.00017 0.00003 -0.00007 0.00006 0.00007 0.00001 0.00000 -0.00002 -0.00006 -0.00007 -0.00015 -0.00003 0.00007 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00014 -0.00067 -0.00015 0.00008 0.00010 -0.00006 -0.00016 0.00002 0.00005 0.00005 0.00000 0.00011 -0.00009 -0.00009 0.00004 0.00002 0.00022 -0.00007 -0.00003 -0.00010 -0.00001 -0.00002 -0.00031 -0.00013 0.00010 0.00021 -0.00013 0.00025 -0.00009 -0.00015 -0.00013 0.00004 0.00023 0.00012 0.00011 -0.00017 0.00006 -0.00015 0.00013 0.00002 -0.00009 0.00007 0.00003 -0.00001 -0.00019 0.00020 0.00003 0.00000 -0.00004 -0.00005 0.00004 0.00001 0.00005 -0.00003 -0.00002 -0.00018 -0.00021 -0.00018 -0.00050 -0.00050 -0.00022 -0.00052 -0.00070 -0.00137 -0.00132 -0.00139 -0.00073 -0.00068 -0.00075 0.00228 0.00232 0.00241 0.00154 0.00158 0.00167 -0.00024 -0.00032 -0.00032 -0.00024 -0.00033 -0.00032 -0.00033 -0.00042 -0.00041 -0.00020 -0.00008 -0.00005 -0.00017 -0.00005 -0.00003 -0.00016 -0.00005 -0.00002 0.00216 0.00238 0.00199 0.00214 0.00236 0.00198 0.00205 0.00227 0.00189 0.00061 0.00042 0.00073 0.00054 0.00008 0.00008 -0.00004 -0.00004 -0.00001 0.00011 0.00012 0.00024 -0.00005 -0.00005 -0.00005 -0.00005 -0.00011 0.00001 -0.00023 -0.00011 0.00006 0.00006 0.00006 0.00006 0.00002 0.00002 -0.00010 -0.00010 0.00001 -0.00011 0.00011 -0.00004 -0.00006 0.00012 0.00016 0.00004 -0.00008 0.00000 0.00000 -0.00008 -0.00004 -0.00012 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0.00073 0.00047 0.00089 0.00072 0.00046 0.00232 0.00189 0.00242 0.00199 -0.00003 0.00010 -0.00012 0.00001 -0.00020 -0.00019 -0.00010 -0.00009 0.00023 0.00017 0.00010 0.00004 0.00021 0.00009 0.00020 0.00008 -0.00012 -0.00012 -0.00005 -0.00006 -0.00011 -0.00010 0.00002 0.00002 -0.00002 -0.00011 0.00019 0.00020 0.00010 0.00025 0.00016 0.00006 -0.00016 0.00001 0.00004 0.00009 0.00000 -0.00019 0.00005 0.00008 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00030 -0.00001 0.00009 -0.00001 -0.00001 -0.00009 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00007 -0.00003 -0.00103 -0.00040 -0.00012 0.00018 -0.00012 -0.00025 -0.00006 0.00024 0.00001 -0.00001 -0.00008 -0.00004 -0.00012 0.00026 -0.00001 0.00031 -0.00007 -0.00008 -0.00011 -0.00005 0.00000 -0.00039 -0.00004 -0.00021 0.00037 -0.00010 0.00035 0.00000 -0.00015 -0.00006 0.00009 0.00017 -0.00004 0.00009 -0.00009 0.00000 -0.00026 0.00010 0.00016 -0.00004 -0.00001 0.00005 0.00002 -0.00010 0.00008 0.00001 0.00004 -0.00005 -0.00004 0.00005 0.00000 0.00005 -0.00005 0.00001 0.00073 0.00052 0.00045 -0.00363 -0.00343 -0.00315 0.00116 0.00056 -0.00201 -0.00205 -0.00227 -0.00052 -0.00056 -0.00078 0.00436 0.00436 0.00446 0.00274 0.00274 0.00285 -0.00078 -0.00059 -0.00069 -0.00071 -0.00052 -0.00061 -0.00081 -0.00063 -0.00072 -0.00016 -0.00017 0.00001 -0.00031 -0.00032 -0.00014 -0.00007 -0.00008 0.00010 0.00301 0.00306 0.00241 0.00304 0.00309 0.00244 0.00294 0.00300 0.00234 0.00292 0.00230 0.00315 0.00253 0.00005 0.00018 -0.00016 -0.00003 -0.00021 -0.00008 0.00002 0.00015 0.00018 0.00012 0.00005 -0.00001 0.00010 0.00010 -0.00003 -0.00003 -0.00006 -0.00006 0.00000 0.00000 -0.00008 -0.00009 -0.00008 -0.00008 3.61611 2.62261 3.56800 3.53704 2.37524 2.79515 2.79391 1.94603 2.92015 2.09104 2.11321 2.90355 2.09026 2.90862 2.08976 2.10636 2.08585 2.08053 2.08570 2.08932 2.08592 2.82171 2.68793 2.68357 2.66251 2.06897 2.66483 2.07014 2.67496 2.06982 2.67427 2.06951 2.07053 1.68251 1.71034 2.02735 1.94962 1.94182 1.92769 1.89363 1.97213 1.89442 1.90906 1.86439 1.91925 1.86877 1.85766 1.97310 1.91836 1.92259 1.89844 1.88847 1.98347 1.91437 1.90615 1.87217 1.95464 1.85147 1.85468 1.93441 1.94542 1.91940 1.94523 1.93217 1.89798 1.89222 1.90673 1.88856 2.05098 2.14674 2.08546 2.11102 2.01494 2.15720 2.09832 2.06875 2.11612 2.09625 2.09794 2.08900 2.09531 2.09277 2.09510 2.09749 2.09118 2.09452 2.09354 2.09550 2.09415 1.02223 -3.11097 -1.05493 -1.50273 0.60979 2.65232 -0.02989 3.11931 -2.91504 -0.84062 1.22339 1.11544 -3.09332 -1.02931 2.88055 0.80193 -1.27530 -1.14617 3.05839 0.98117 -3.06095 1.13472 -1.02138 1.14829 -0.93923 -3.09533 -0.87984 -2.96736 1.15972 1.12283 -0.98479 -3.05739 -3.04404 1.13152 -0.94108 -0.89028 -2.99790 1.21269 3.09330 1.02944 -1.11458 -1.12755 3.09178 0.94776 0.91960 -1.14426 2.99490 3.11015 -0.02361 -0.03243 3.11700 -3.14077 -0.00019 0.00177 -3.14084 3.14024 -0.00312 -0.00236 3.13746 -0.00026 3.14085 -3.14082 0.00030 0.00145 -3.14132 -3.13839 0.00203 -0.00067 3.14144 3.14141 0.00033 0.00007 3.14116 -3.14034 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.009630 0.003015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.653278e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 6 28 8 11 11 5 7 22 6 17 18 9 19 8 20 21 23 24 25 26 27 11 12 13 14 29 15 30 16 31 16 32 33 1.9136 1.3879 1.888 1.8716 1.2569 1.479 1.4784 1.0298 1.5454 1.1065 1.1182 1.5364 1.1061 1.5393 1.1058 1.1146 1.1038 1.101 1.1037 1.1056 1.1038 1.4933 1.4224 1.42 1.4089 1.0949 1.4102 1.0955 1.4156 1.0953 1.4152 1.0951 1.0957 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 8 5 5 7 4 4 4 6 6 17 1 1 1 5 5 9 4 4 4 8 8 20 2 2 2 7 7 23 6 6 6 25 25 26 11 11 12 2 2 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 11 7 22 22 6 17 18 17 18 18 5 9 19 9 19 19 8 20 21 20 21 21 7 23 24 23 24 24 25 26 27 26 27 27 12 13 13 3 10 10 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 96.3968 97.997 116.2172 111.7277 111.2649 110.4381 108.5039 113.0088 108.5455 109.3673 106.8207 109.9658 107.0772 106.4382 113.0572 109.8994 110.157 108.7548 108.2055 113.6491 109.6917 109.2173 107.2673 112.015 106.0836 106.2772 110.812 111.47 109.9535 111.4539 110.7141 108.7494 108.411 109.2383 108.2088 117.5074 123.0044 119.4881 120.9674 115.4418 123.589 120.227 118.5311 121.2419 120.105 120.2085 119.6864 120.0518 119.9046 120.0435 120.1797 119.8127 120.0076 119.9482 120.0663 119.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 28 28 28 11 11 11 8 8 7 7 7 22 22 22 5 5 5 22 22 22 4 4 4 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 12 12 13 13 11 11 13 13 11 11 12 12 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 8 8 8 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 9 19 7 23 24 3 10 6 17 18 6 17 18 8 20 21 8 20 21 1 9 19 1 9 19 1 9 19 25 26 27 25 26 27 25 26 27 2 23 24 2 23 24 2 23 24 2 3 2 3 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 58.5275 -178.2754 -60.4688 -85.8917 35.1351 152.1471 -1.7794 178.6915 -166.9046 -48.0463 70.2251 63.9399 -177.2018 -58.9304 164.7938 45.6974 -73.3245 -65.8278 175.0759 56.054 -175.3344 65.0485 -58.4815 65.8327 -53.7844 -177.3144 -50.3645 -169.9817 66.4883 64.3426 -56.4147 -175.1758 -174.3933 64.8495 -53.9116 -51.0054 -171.7626 69.4762 177.0608 58.8071 -63.999 -64.7776 176.9687 54.1626 52.5206 -65.7331 171.4609 178.0307 -1.4846 -2.0387 178.446 -179.956 -0.0215 0.1108 -179.9547 179.9345 -0.1745 -0.1362 179.7548 -0.0256 179.9503 -179.9584 0.0175 0.0768 -179.9899 -179.8147 0.1185 -0.0348 179.9943 179.9894 0.0184 0.0092 179.9801 -179.924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.26449999999988 AuxInfo=1/0/N:9,16,14,15,12,13,7,8,5,6,10,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.1/rA:33SSO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6;;s2s3s10;s10;s10;s12;s13;s14s15;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.936830 0.000000 8.254229 2.627052 0.000000 4.086497 4.064225 4.619249 0.000000 2.738445 5.200751 5.716737 1.497603 0.000000 1.842800 6.493591 6.885760 2.464496 1.534763 0.000000 5.213814 2.727825 3.620706 1.498089 2.477462 3.814560 0.000000 6.501643 1.817191 2.918554 2.444792 3.798025 4.902420 1.526266 0.000000 2.679166 6.874951 7.674868 3.077135 2.546389 1.515611 4.403741 5.269758 0.000000 9.875698 2.709716 2.409840 6.237965 7.235994 8.598091 4.883959 4.173280 9.255456 0.000000 8.611042 1.802931 1.199265 4.867764 5.956580 7.247296 3.612332 2.830809 7.909552 1.476734 0.000000 11.002613 3.915866 2.980052 7.331798 8.393057 9.688653 6.075965 5.233062 10.378551 1.405900 2.473201 0.000000 10.124383 3.061124 3.578602 6.684367 7.519413 8.973967 5.217991 4.741433 9.583172 1.402139 2.513954 2.434137 0.000000 12.226539 5.024392 4.349680 8.617651 9.624124 10.968970 7.298108 6.504086 11.652708 2.424318 3.760023 1.395707 2.805494 0.000000 11.446096 4.395337 4.777819 8.077376 8.876180 10.346587 6.604703 6.118886 10.954797 2.420412 3.786797 2.799787 1.398406 2.425112 0.000000 12.428459 5.218002 5.087989 8.944410 9.838307 11.265257 7.523882 6.879105 11.913257 2.794883 4.271118 2.420800 2.424765 1.399796 1.398278 0.000000 3.000516 5.235485 6.186257 2.129240 1.115069 2.183092 2.680280 4.061263 2.716953 7.385293 6.219784 8.641592 7.470127 9.796364 8.785186 9.859832 0.000000 2.828730 5.417774 5.568559 2.181947 1.112019 2.193568 2.780484 4.192285 3.494155 7.105086 5.889496 8.229069 7.379657 9.427841 8.699088 9.636501 1.781850 0.000000 2.443335 6.696247 6.723518 2.676975 2.193932 1.114483 4.111104 5.001426 2.170058 8.663008 7.252183 9.637376 9.201119 10.965263 10.586346 11.394290 3.112622 2.620190 0.000000 5.299336 2.901399 4.397719 2.126808 2.682342 4.070133 1.114766 2.181888 4.454206 5.193582 4.121123 6.499928 5.240613 7.609471 6.571883 7.639884 2.400226 3.081975 4.623899 0.000000 5.376598 2.927194 3.205037 2.188100 2.787359 4.216262 1.113153 2.183409 5.092285 4.500567 3.302863 5.671819 4.833880 6.865909 6.194342 7.087840 3.080918 2.628652 4.441076 1.788053 0.000000 4.328497 4.363148 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10.362592 4.514642 2.500558 6.702131 7.755687 8.959123 5.753728 5.293763 9.724775 2.170163 2.659901 1.094859 3.438558 2.187231 3.922254 3.447365 8.207466 7.528610 8.765784 6.469295 5.016854 6.361357 4.834806 6.260618 10.580243 10.201889 9.127960 9.778439 0.000000 10.493641 2.622214 4.053763 6.648931 7.692339 9.062974 5.229305 4.500593 9.340909 2.186769 2.801379 3.451061 1.095469 3.926217 2.172309 3.439255 7.584676 7.860414 9.347316 5.262323 4.992442 6.923816 4.882128 4.996670 10.358481 9.398812 8.646451 10.349491 4.344812 0.000000 12.683367 6.291127 4.916658 9.072939 10.068734 11.358193 7.977768 7.492914 12.120164 3.446810 4.665900 2.173382 3.926070 1.095306 3.443659 2.180823 10.403843 9.790501 11.227079 8.523407 7.208501 8.822300 7.173895 8.394428 13.018088 12.514656 11.522296 12.049750 2.522903 5.021519 0.000000 12.769673 5.083663 5.844663 9.011934 9.998838 11.418430 7.586670 6.932621 11.791086 3.443741 4.730092 3.922752 2.173404 3.443330 1.095147 2.179946 9.898434 10.028330 11.665381 7.625910 7.171979 9.215065 7.184341 7.475465 12.815032 11.845648 11.121016 12.498218 5.017390 2.497219 4.348794 0.000000 13.734194 6.500138 6.173487 10.020097 11.010177 12.409221 8.706905 8.130161 13.001043 3.929582 5.421665 3.439270 3.440711 2.181375 2.180147 1.095678 11.111543 10.851015 12.474133 8.984751 8.065535 10.000354 8.095321 8.872982 13.982379 13.214507 12.362946 13.245093 4.355606 4.341765 2.512863 2.510451 0.000000 1.3330558 0.1083173 0.1048734 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 7692 LenP2D= 23727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.02D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 190 190 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.24708952904 -1392.10057363842 0.146515890613 -1392.45973646993 -0.359162831503 -1392.51409568685 -0.054359216926 -1392.58566132893 -0.071565642078 -1392.58895168891 -0.003290359984 -1392.58951244453 -0.000560755621 -1392.58961519810 -0.000102753570 -1392.58962588069 -0.000010682591 -1392.58989982661 -0.000273945915 -1392.58989915400 0.000000672607 -1392.58990007231 -0.000000918312 -1392.58990015245 -0.000000080135 -1392.58990021305 -0.000000060596 -1392.58990021475 -0.000000001708 -1392.58990021490 -0.000000000147 -1392.58990021492 -0.000000000017 -1392.58990021490 0.000000000014 -1392.58990021 18 1.388194107010e+03 -5.689910443125e+03 1.704407560063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09153433e+00 -8.95754148e-02 -1.09968578e-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 33 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027027227 -0.014675209 0.006924762 -0.010023259 -0.004985658 0.037894358 0.025382372 0.033098514 -0.079786120 -0.004740455 -0.018110134 0.003621382 -0.007890522 0.010798239 0.007194639 -0.008851926 0.002952528 -0.004670931 0.015675782 0.004623600 0.001625370 0.013734521 0.011291008 -0.003096251 -0.001311176 0.014004256 0.011814146 0.001113514 0.003265540 -0.006132412 -0.022084876 -0.026084061 0.055393487 0.001130279 0.006298068 -0.007911465 0.003686665 -0.006805809 0.006991070 -0.007196597 0.005142208 -0.004828160 -0.000451745 -0.007829597 0.006191819 -0.011341850 -0.003475208 0.001384274 0.001835964 0.003963729 -0.003784903 -0.000106409 -0.000459655 -0.003389657 -0.000981441 -0.003776211 0.003779261 -0.000016023 0.004268958 -0.003537441 -0.001689047 0.000217989 -0.001499000 -0.000245298 0.003807066 -0.003941293 -0.002451896 -0.004621363 0.000467193 -0.001316947 -0.005283263 -0.002227545 0.004170777 0.001042363 -0.002453850 0.000366846 -0.006198351 0.000999649 -0.002233595 0.000590652 -0.001268142 -0.007714773 -0.002238279 -0.015640102 0.001472025 0.001535455 -0.001046796 0.002349157 0.000207597 0.000159996 -0.003074987 0.002073801 -0.001693248 -0.000705500 -0.003349149 0.002004811 -0.003516806 -0.001289626 0.000461098 0.079786120 0.013401266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1392.60897997082 -1392.60906471398 -0.000084743152 -1392.60906376675 0.000000947221 -1392.60906522223 -0.000001455472 -1392.60902859528 0.000036626942 -1392.60902844633 0.000000148959 -1392.60902861192 -0.000000165599 -1392.60902879960 -0.000000187672 -1392.60902884202 -0.000000042427 -1392.60902884253 -0.000000000509 -1392.60902884257 -0.000000000040 -1392.60902884257 0.000000000003 -1392.60902884 12 1.387352239584e+03 -5.659079736383e+03 1.689553891399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097674 -88.071133 -18.774098 -13.989113 -10.014398 -9.938744 -9.937482 -9.929499 -9.929357 -9.928346 -9.928160 -9.928150 -9.925123 -9.924650 -9.924165 -9.884339 -7.699008 -7.673056 -5.721441 -5.716612 -5.709919 -5.696363 -5.691740 -5.681566 -0.971555 -0.831503 -0.796983 -0.742013 -0.725989 -0.706421 -0.693807 -0.652506 -0.633836 -0.603565 -0.581143 -0.563773 -0.547711 -0.518556 -0.505502 -0.464169 -0.446157 -0.435253 -0.422325 -0.414677 -0.409957 -0.408105 -0.393679 -0.392943 -0.390524 -0.379119 -0.365221 -0.352634 -0.341382 -0.333399 -0.330301 -0.322556 -0.320189 -0.318262 -0.310304 -0.304915 -0.298517 -0.275381 -0.248658 -0.244407 -0.226858 -0.220865 -0.197342 -0.178209 -0.102133 -0.054651 -0.012801 -0.006100 0.001947 0.019624 0.027761 0.072010 0.092521 0.092982 0.095141 0.109560 0.109828 0.118649 0.121126 0.126095 0.133476 0.143964 0.147952 0.156853 0.160005 0.164627 0.172019 0.181644 0.184224 0.194943 0.200712 0.204914 0.209307 0.211987 0.221857 0.224767 0.248385 0.254148 0.260248 0.263323 0.274750 0.281789 0.287011 0.299842 0.306720 0.309733 0.318637 0.322358 0.331620 0.337833 0.341751 0.351987 0.354386 0.364127 0.371952 0.377579 0.378086 0.383976 0.400572 0.405711 0.408602 0.417345 0.427875 0.435657 0.435974 0.461402 0.465819 0.475759 0.479058 0.486432 0.509080 0.526904 0.533540 0.560409 0.580697 0.590495 0.603645 0.607398 0.612683 0.620345 0.648425 0.667639 0.689280 0.698177 0.732030 0.744486 0.754830 0.768534 0.780995 0.804039 0.840943 0.861986 0.881919 0.893755 0.904684 0.926856 0.937693 0.953620 0.962529 0.979106 0.994593 1.005380 1.013162 1.038333 1.051331 1.058469 1.091506 1.104900 1.111461 1.124186 1.141622 1.165433 1.172165 1.197972 1.219810 1.259098 1.277353 1.295447 1.310428 1.463857 1.525990 1.667788 5.123909 5.130107 5.151657 5.160429 5.190794 5.295522 7.351046 7.460766 22.265755 22.478481 22.484676 22.531994 22.537501 22.578456 22.598879 22.629221 22.646362 22.656751 22.662831 22.756398 31.497064 41.527505 191.577900 191.716162 121.095960 121.096217 29.116897 22.049104 15.955915 15.953983 15.959435 15.957290 15.958355 15.954542 15.956137 15.958930 15.955634 15.954753 15.955764 15.956999 18.392314 18.391256 17.453204 17.460694 17.470683 17.451432 17.458772 17.473189 2.647102 1.734601 1.517394 1.640744 1.801570 1.646386 1.621035 1.915285 1.813863 1.601908 1.664187 1.474330 1.451153 1.426257 1.386546 1.451939 1.142274 1.303026 1.332527 1.569606 1.143061 1.185003 1.304519 1.701420 1.267096 1.333652 1.694332 1.174546 1.243620 1.220288 1.446666 1.369626 1.407051 1.330790 1.334793 1.216458 1.721231 1.769989 1.334163 1.214796 2.338367 1.902481 1.830183 1.662798 1.771773 1.394571 1.786252 2.033035 1.746006 2.434179 1.900547 1.137435 1.321514 1.567009 1.194043 1.230599 1.187880 1.163422 1.133459 1.214920 1.470250 1.287143 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22738 0.97719 1.00954 1.06833 0.90100 1.79861 1.80315 1.79424 0.21151 0.21107 0.21166 0.69533 0.75036 0.64698 0.68347 0.76763 0.54153 0.74107 1.22730 0.97842 1.00723 1.07835 0.86259 1.79147 1.80603 1.79731 0.21186 0.21004 0.21120 0.61095 0.79122 0.68169 0.42415 0.84723 0.58665 1.13254 0.85914 0.97608 0.86545 1.23963 1.02336 1.10418 0.37829 0.33746 0.27562 1.15933 0.83107 0.82978 0.75781 0.93638 0.98427 1.12974 0.13678 0.20946 0.32949 1.17438 0.81423 0.73336 0.60479 0.81750 0.86430 0.93516 0.01070 0.12830 0.22329 1.17446 0.81407 0.71644 0.73879 0.81529 0.85564 0.88902 0.08723 0.16841 0.17976 1.17435 0.81428 0.73457 0.60015 0.82216 0.88622 0.91585 0.05118 0.11819 0.18626 1.17438 0.81410 0.72307 0.79290 0.78665 0.90654 0.93662 0.12584 0.18199 0.22515 1.17424 0.81437 0.72511 0.67568 0.92893 0.92095 0.86012 0.21147 0.20852 0.12678 1.17437 0.81390 0.75539 0.43630 0.87409 0.82109 0.90823 -0.16652 0.12190 -0.14970 1.17468 0.81377 0.77875 0.61606 0.89536 0.73026 0.82475 0.09127 0.19712 0.13526 1.17441 0.81402 0.75693 0.55471 0.91318 0.78165 0.90601 0.08700 0.21289 0.14883 1.17440 0.81401 0.75494 0.56369 0.91710 0.77894 0.90928 0.06093 0.18701 0.15310 1.17441 0.81415 0.75599 0.52683 0.91033 0.78730 0.90855 0.03147 0.18500 0.12606 1.17441 0.81413 0.75574 0.52482 0.90493 0.79500 0.90612 0.02172 0.22336 0.10891 1.17445 0.81415 0.76032 0.52734 0.93009 0.77528 0.88614 0.15476 0.18892 0.01009 0.51240 0.26280 0.51283 0.29197 0.51351 0.23375 0.51465 0.26594 0.51212 0.25730 0.50528 0.24120 0.50416 0.21790 0.50814 0.21820 0.50975 0.26126 0.50803 0.27154 0.50520 0.24808 0.49418 0.41546 0.51048 0.21585 0.51312 0.23732 0.51502 0.24955 0.51500 0.25079 0.51506 0.24954 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 33 S S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.040019 0.135220 -0.191768 -0.304110 -0.306017 -0.439115 -0.303212 -0.667244 -0.646178 0.410946 -0.257292 -0.349640 -0.313409 -0.220105 -0.229149 -0.221523 0.224796 0.195202 0.252743 0.219406 0.230582 0.253520 0.277945 0.273660 0.228985 0.220424 0.246717 0.090353 0.273671 0.249560 0.235431 0.234214 0.235403 0.00000 -1.39536129e+00 -1.41525164e-01 -1.08903411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5467 -0.3597 -0.2768 3.5756 -114.9153 -113.7991 -106.6211 9.2888 0.4734 -1.7804 -3.1368 -2.0206 5.1574 9.2888 0.4734 -1.7804 -564.0699 31.2572 -18.5497 -68.0034 22.2355 0.5511 -70.4508 0.8524 -1.0069 13.8138 -13599.8666 -465.1362 -833.5536 540.4613 614.4473 74.7193 -41.2350 308.0014 -41.4461 -2205.5797 -2053.4141 -208.5935 -67.6846 84.9553 -1.6654 0 -1392.6090288 5.925E-9 3.698E-5 -2.3321077,-1.5022956,3.8344033,6.9060302,0.3519378,-1.3236646 C01 [X(C12H17N1O1S2)] -1.3953613 -0.1415252 -0.1089034 @ -0.000019397 -0.000020060 -0.000036900 -0.000029571 -0.000053292 0.000036400 0.000014583 -0.000022482 0.000062263 0.000022052 0.000065312 0.000036048 0.000076354 0.000001958 -0.000033947 -0.000083428 0.000024282 0.000022220 -0.000066997 -0.000018450 0.000037832 0.000132999 0.000050409 -0.000100386 0.000021992 -0.000025148 -0.000055710 0.000142676 0.000011493 -0.000006961 -0.000128380 0.000035594 -0.000073391 -0.000041574 -0.000000189 -0.000001169 -0.000055745 -0.000004602 -0.000004312 0.000002673 0.000000915 0.000006477 0.000050058 -0.000009107 0.000035508 0.000001252 0.000011295 -0.000025818 0.000005788 -0.000007667 0.000002325 -0.000026220 -0.000005903 -0.000004394 0.000020286 -0.000002004 0.000011527 -0.000002980 -0.000008112 0.000006764 0.000002366 -0.000004868 -0.000014725 0.000000017 0.000008499 -0.000005423 -0.000015489 -0.000015268 0.000008509 -0.000032116 -0.000019037 0.000028316 -0.000006586 0.000004858 0.000009417 -0.000014883 0.000003857 0.000006115 -0.000000148 -0.000003518 0.000024215 0.000029600 0.000014583 0.000033146 0.000010493 0.000003633 0.000003946 -0.000001379 -0.000018708 0.000004428 -0.000003276 -0.000001414 0.000002673 -0.000003416 0.000001458 -0.000009221 -0.000001605 0.000001682 -0.000005774 238.26449999999988 AuxInfo=1/0/N:9,16,14,15,12,13,7,8,5,6,10,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.1/rA:33SSO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6;;s2s3s10;s10;s10;s12;s13;s14s15;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284029 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.26449999999988 0 1 AuxInfo=1/0/N:9,16,14,15,12,13,7,8,5,6,10,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.1/rA:33SSO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6;;s2s3s10;s10;s10;s12;s13;s14s15;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2374.inp" -scrdir="/scratch/" chk=000284029-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284029 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000057 0.085908 0.029861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.772860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.5645674056 210 476 210 68 68 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 33 33 33 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 0 238.26449999999988 AuxInfo=1/0/N:9,16,14,15,12,13,7,8,5,6,10,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.1/rA:33SSO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6;;s2s3s10;s10;s10;s12;s13;s14s15;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.176281 0.000000 8.179740 2.739256 0.000000 4.182912 4.162764 4.288353 0.000000 2.840676 5.350405 5.478989 1.478998 0.000000 1.913577 6.600685 6.631827 2.484317 1.545365 0.000000 5.348389 2.848278 3.411630 1.478392 2.510976 3.838696 0.000000 6.589179 1.888005 2.891898 2.453233 3.810105 4.877919 1.539279 0.000000 2.783742 6.801147 7.276721 3.059555 2.570732 1.536445 4.323617 5.046544 0.000000 10.051892 2.852096 2.426230 6.154781 7.262240 8.590125 4.898421 4.249759 9.125922 0.000000 8.709442 1.871618 1.256871 4.718132 5.904495 7.170773 3.538411 2.837379 7.678476 1.493349 0.000000 10.751221 4.175906 2.853879 6.985355 8.051298 9.339558 5.862015 5.320445 10.017154 1.422399 2.493077 0.000000 10.807765 3.111607 3.712386 6.939750 8.001077 9.379940 5.560423 4.872056 9.791836 1.420037 2.560626 2.455249 0.000000 12.060740 5.304087 4.262418 8.347365 9.372567 10.698128 7.169850 6.632912 11.382074 2.454823 3.797594 1.408944 2.830766 0.000000 12.112000 4.515728 4.878043 8.309987 9.330322 10.734179 6.926467 6.280021 11.185492 2.452368 3.841991 2.827606 1.410212 2.450825 0.000000 12.692467 5.444063 5.100853 8.936687 9.951028 11.336695 7.632731 7.042879 11.917030 2.833905 4.326090 2.446727 2.449052 1.415553 1.415153 0.000000 3.049028 5.352106 5.956770 2.109647 1.106525 2.168018 2.676954 4.008736 2.755340 7.454199 6.169020 8.369184 8.014744 9.636057 9.331227 10.071251 0.000000 2.920606 5.705545 5.457299 2.175043 1.118242 2.187412 2.914720 4.343479 3.519788 7.241321 5.972013 7.887412 8.053537 9.170393 9.314180 9.819723 1.786335 0.000000 2.466419 6.859092 6.492734 2.727775 2.185243 1.106122 4.176795 5.068761 2.180698 8.639765 7.200162 9.261517 9.561463 10.642983 10.905348 11.398322 3.087435 2.564308 0.000000 5.330904 3.075215 4.264377 2.104768 2.655910 4.029157 1.105830 2.177010 4.357761 5.342558 4.131553 6.430550 5.758532 7.650158 7.096267 7.941910 2.344545 3.133239 4.622230 0.000000 5.703614 2.960042 2.889998 2.179440 2.945524 4.378877 1.114598 2.177417 5.143178 4.364543 3.112841 5.175462 5.146158 6.461176 6.438284 7.008564 3.205223 2.923260 4.610771 1.787990 0.000000 4.482617 4.458886 3.984934 1.029763 2.091765 2.748490 2.085747 2.721618 3.468627 6.124182 4.664325 6.790002 7.077545 8.184293 8.424596 8.914730 2.985226 2.497165 2.560263 2.976834 2.480797 0.000000 6.859622 2.436712 2.381413 2.705684 4.162702 5.071301 2.189761 1.103782 5.332165 4.184451 2.714387 5.042776 5.050470 6.412095 6.418486 7.002770 4.614418 4.606395 5.019554 3.098833 2.561636 2.540371 0.000000 6.661374 2.437606 3.899472 2.756193 4.051499 4.904569 2.195926 1.100973 4.730441 5.080196 3.748663 6.227622 5.526360 7.498013 6.928098 7.802127 4.120494 4.807629 5.180107 2.498653 3.101989 3.156521 1.805516 0.000000 3.005727 7.787039 8.137978 4.016482 3.530345 2.195301 5.351828 5.985873 1.103719 10.082128 8.614078 10.929311 10.791866 12.311280 12.190521 12.893124 3.798125 4.362932 2.485856 5.448936 6.148741 4.246468 6.160024 5.626029 0.000000 2.918901 6.956142 7.764947 3.532636 2.873374 2.187421 4.556660 5.353691 1.105637 9.411888 8.018037 10.396052 9.942630 11.721332 11.322713 12.146259 2.611244 3.822549 3.098912 4.314438 5.408107 4.173483 5.836439 4.962453 1.792053 0.000000 3.777194 6.060644 6.639122 2.668353 2.756079 2.160882 3.847614 4.274035 1.103842 8.461314 6.999700 9.390456 9.112158 10.759935 10.519159 11.273212 3.000753 3.814249 2.563907 3.985274 4.784935 3.045044 4.520482 3.835630 1.799871 1.789869 0.000000 1.387883 8.162240 7.790143 4.272837 2.942586 2.485918 5.328111 6.672980 3.802147 9.689863 8.417710 10.239526 10.537765 11.513237 11.779685 12.230571 3.370827 2.493697 2.693616 5.444104 5.411755 4.405265 6.846559 6.966323 4.122369 4.081536 4.627477 0.000000 10.362592 4.514642 2.500558 6.702130 7.755687 8.959123 5.753727 5.293763 9.724776 2.170163 2.659901 1.094859 3.438558 2.187231 3.922254 3.447364 8.207466 7.528610 8.765784 6.469294 5.016854 6.361356 4.834806 6.260618 10.580244 10.201889 9.127960 9.778439 0.000000 10.493640 2.622213 4.053762 6.648930 7.692339 9.062974 5.229304 4.500593 9.340909 2.186769 2.801379 3.451061 1.095469 3.926218 2.172310 3.439254 7.584675 7.860414 9.347316 5.262323 4.992441 6.923815 4.882128 4.996670 10.358481 9.398811 8.646451 10.349491 4.344812 0.000000 12.683367 6.291128 4.916658 9.072939 10.068735 11.358194 7.977768 7.492915 12.120164 3.446810 4.665901 2.173382 3.926071 1.095306 3.443659 2.180823 10.403843 9.790502 11.227080 8.523407 7.208501 8.822300 7.173895 8.394429 13.018089 12.514656 11.522297 12.049750 2.522904 5.021520 0.000000 12.769673 5.083664 5.844663 9.011934 9.998838 11.418430 7.586670 6.932621 11.791086 3.443741 4.730093 3.922752 2.173404 3.443330 1.095147 2.179945 9.898434 10.028330 11.665381 7.625910 7.171978 9.215065 7.184341 7.475465 12.815033 11.845648 11.121017 12.498218 5.017390 2.497219 4.348794 0.000000 13.734193 6.500137 6.173487 10.020097 11.010177 12.409221 8.706905 8.130161 13.001043 3.929581 5.421665 3.439269 3.440711 2.181375 2.180147 1.095678 11.111543 10.851015 12.474133 8.984751 8.065534 10.000354 8.095321 8.872982 13.982379 13.214506 12.362946 13.245093 4.355606 4.341764 2.512863 2.510450 0.000000 C12H17NOS2 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 0 238.26449999999988 AuxInfo=1/0/N:9,16,14,15,12,13,7,8,5,6,10,11,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.1/rA:33SSO1NCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s2s7;s6;;s2s3s10;s10;s10;s12;s13;s14s15;s5;s5;s6;s7;s7;s4;s8;s8;s9;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3330558 0.1083173 0.1048734 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= 9591 NPrTT= 46745 LenC2= 7692 LenP2D= 23727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.02D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.26218817478 -1391.94880875359 0.313379421190 -1392.44094076421 -0.492132010617 -1392.53292115075 -0.091980386542 -1392.60086138619 -0.067940235441 -1392.60742248174 -0.006561095553 -1392.60869009310 -0.001267611357 -1392.60884500330 -0.000154910195 -1392.60886464163 -0.000019638338 -1392.60900065010 -0.000136008462 -1392.60899695199 0.000003698103 -1392.60900124902 -0.000004297022 -1392.60900129495 -0.000000045939 -1392.60900137197 -0.000000077014 -1392.60900137612 -0.000000004152 -1392.60900137647 -0.000000000355 -1392.60900137653 -0.000000000052 -1392.60900137651 0.000000000020 -1392.60900138 18 1.387352379242e+03 -5.659080247121e+03 1.689554299096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139814. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 4.22D+02 9.16D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.38D+02 2.55D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 4.82D-01 9.47D-02. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 2.22D-04 1.18D-03. 67 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 3.67D-08 1.82D-05. 8 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 1.81D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 5.47D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 473 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.760 -16.509 157.545 -12.272 -14.344 118.229 403.146 -30.019 332.091 -33.977 -70.013 225.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1565.700S 2018-03-26T17:36:10.000+02:00 -88.09767 -88.07112 -18.77409 -13.98911 -10.01439 -9.93874 -9.93748 -9.92950 -9.92936 -9.92834 -9.92816 -9.92815 -9.92512 -9.92464 -9.92416 -9.88434 -7.69900 -7.67305 -5.72144 -5.71661 -5.70992 -5.69636 -5.69174 -5.68156 -0.97155 -0.83150 -0.79697 -0.74201 -0.72599 -0.70642 -0.69381 -0.65250 -0.63384 -0.60356 -0.58114 -0.56377 -0.54771 -0.51856 -0.50549 -0.46416 -0.44616 -0.43525 -0.42232 -0.41468 -0.40995 -0.40810 -0.39368 -0.39294 -0.39052 -0.37911 -0.36522 -0.35263 -0.34138 -0.33340 -0.33030 -0.32256 -0.32019 -0.31826 -0.31030 -0.30491 -0.29851 -0.27538 -0.24865 -0.24440 -0.22685 -0.22086 -0.19734 -0.17820 -0.10213 -0.05464 -0.01280 -0.00609 0.00195 0.01963 0.02776 0.07201 0.09253 0.09299 0.09515 0.10956 0.10983 0.11865 0.12113 0.12610 0.13347 0.14396 0.14795 0.15685 0.16001 0.16462 0.17202 0.18165 0.18422 0.19495 0.20071 0.20493 0.20931 0.21200 0.22186 0.22477 0.24840 0.25421 0.26026 0.26333 0.27476 0.28180 0.28702 0.29984 0.30671 0.30974 0.31864 0.32236 0.33162 0.33784 0.34177 0.35200 0.35440 0.36415 0.37196 0.37758 0.37812 0.38395 0.40058 0.40571 0.40860 0.41734 0.42788 0.43566 0.43598 0.46139 0.46582 0.47575 0.47906 0.48642 0.50907 0.52691 0.53354 0.56040 0.58071 0.59048 0.60365 0.60740 0.61269 0.62033 0.64835 0.66764 0.68927 0.69817 0.73201 0.74448 0.75483 0.76855 0.78100 0.80404 0.84094 0.86199 0.88193 0.89376 0.90469 0.92686 0.93771 0.95363 0.96254 0.97917 0.99460 1.00538 1.01315 1.03831 1.05133 1.05847 1.09151 1.10494 1.11147 1.12420 1.14163 1.16545 1.17217 1.19800 1.21982 1.25909 1.27735 1.29546 1.31044 1.46384 1.52599 1.66780 5.12393 5.13012 5.15166 5.16040 5.19082 5.29554 7.35106 7.46076 22.26576 22.47848 22.48468 22.53199 22.53751 22.57846 22.59888 22.62922 22.64635 22.65675 22.66284 22.75641 31.49707 41.52751 191.57791 191.71617 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 33 S S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.039953 0.135300 -0.191795 -0.304151 -0.305937 -0.439358 -0.303220 -0.667240 -0.646126 0.410874 -0.257259 -0.349569 -0.313363 -0.220101 -0.229122 -0.221530 0.224783 0.195203 0.252816 0.219382 0.230591 0.253527 0.277939 0.273668 0.228988 0.220427 0.246687 0.090371 0.273639 0.249514 0.235414 0.234201 0.235401 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 S S O N C C C C C C C C C C C C 0.050417 0.135300 -0.191795 -0.050624 0.114049 -0.186541 0.146752 -0.115632 0.049975 0.410874 -0.257259 -0.075930 -0.063848 0.015313 0.005079 0.013871 0.00000 1.38483141e+00 -2.14619254e-01 -1.21220559e-01 2.70759723e+02 -1.65092557e+01 1.57545166e+02 -1.22716521e+01 -1.43440138e+01 1.18229148e+02 -9.1874 -1.8684 -0.0016 -0.0012 -0.0010 4.2809 15.1523 17.6905 23.6946 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 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|A|A|A 14.8658 17.4773 23.5891 43.9975 47.9900 65.9730 124.6467 130.6257 154.9365 168.8960 201.5929 205.2261 217.4692 234.0505 265.8156 293.4060 316.0556 358.6262 397.0716 407.2039 418.2732 427.6827 444.9727 521.9127 612.7770 631.0912 658.4422 669.1859 691.6409 694.1096 702.4199 764.0434 784.6380 819.3939 856.2192 880.8964 887.9213 920.6738 945.7662 987.9408 989.4379 989.8740 1007.2432 1014.1733 1026.2542 1049.8616 1060.1939 1087.8143 1110.7420 1140.0227 1150.0581 1174.8010 1175.5451 1187.1494 1209.9206 1225.9531 1242.7042 1270.8325 1293.8794 1319.9989 1327.5828 1336.1291 1374.3519 1387.1304 1388.6503 1422.3313 1435.8187 1458.5360 1464.3571 1472.6439 1477.1887 1480.2201 1487.2344 1574.9860 1602.2368 1608.7556 2427.1946 2874.0871 2915.5910 2987.9154 3012.4682 3032.0412 3036.6125 3038.5988 3086.8110 3098.8599 3121.7302 3131.1672 3139.6857 3150.1595 3161.3028 3171.5308 3433.9976 4.8141 6.4367 3.0716 5.7924 5.9122 4.7754 2.2091 5.8176 3.4735 3.8969 2.0054 1.4953 3.1754 1.0901 3.3611 4.6149 5.2596 2.7328 2.7985 11.6194 6.3019 3.7771 2.7781 8.2617 6.4565 4.9772 3.4011 7.3988 1.7888 1.6865 2.7071 1.1953 1.8870 1.1476 1.2523 7.1267 2.1817 1.3803 1.4193 2.5014 2.2036 2.1177 1.3353 1.5968 2.1635 1.7620 3.2995 1.5743 1.5983 2.9717 2.2970 1.0686 1.3146 1.2419 2.8839 1.3001 1.2304 1.2511 1.1068 1.3138 1.2394 1.3613 1.2983 1.2750 8.3045 1.1060 2.2322 1.2051 1.0555 1.0687 2.1813 1.0605 1.0788 7.3232 7.8818 6.1688 1.0382 1.0708 1.0695 1.0353 1.0849 1.0710 1.0892 1.0795 1.0991 1.1005 1.1057 1.0853 1.0884 1.0928 1.0962 1.1013 1.0740 0.0006 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