Gaussian 09 GINC-KIMIK2031 CBGUSER 000231368 EM64L-G09RevD.01 3-Jan-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 298.2550999999998 0 1 AuxInfo=1/0/N:17,21,22,14,18,15,16,19,20,11,8,12,13,7,9,10,6,4,5,2,3,1/E:(6,7)(8,9)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,21.1/rA:37SO1O1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s5s7;s4s5;s8s10;s4;s1;s7;s12;s12;s8;s9;s13s15;s13s16;s14;s18s21;s11;s4;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14840.inp" -scrdir="/scratch/" chk=000231368.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231368 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 32 16 16 14 14 14 12 12 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 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 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 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 R35 R36 R37 R38 R39 1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 2 3 6 13 10 12 24 9 10 36 37 8 9 14 11 17 18 11 23 15 16 19 20 21 25 19 26 20 27 28 29 30 22 31 32 33 22 34 35 1.4508 1.452 1.7239 1.7123 1.4152 1.4156 1.0246 1.3898 1.3431 1.0171 1.017 1.4408 1.4248 1.427 1.3761 1.4914 1.4335 1.4431 1.0857 1.4209 1.4083 1.4013 1.4015 1.3737 1.0897 1.3892 1.0866 1.3911 1.0959 1.1012 1.0989 1.1012 1.3714 1.0908 1.097 1.0972 1.4253 1.0885 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 6 10 10 12 9 1 1 36 8 8 9 7 7 11 5 5 7 4 4 5 8 8 10 4 4 15 1 1 19 7 7 21 12 12 19 12 12 20 8 8 8 28 28 29 9 9 22 13 13 15 13 13 16 14 14 22 18 18 21 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 13 6 13 13 12 24 24 10 36 37 37 9 14 14 11 17 17 7 18 18 5 11 11 10 23 23 15 16 16 19 20 20 21 25 25 19 26 26 20 27 27 28 29 30 29 30 30 22 31 31 15 32 32 16 33 33 22 34 34 21 35 35 120.7923 105.2563 109.9804 105.1416 109.674 104.5839 129.0517 115.0784 115.8698 118.1121 117.9525 117.9144 108.9787 117.8966 123.7599 118.3435 119.3412 120.2309 120.4279 122.462 117.4517 120.0863 120.7491 116.3246 122.9262 119.2619 120.8632 119.8748 115.6844 124.554 119.761 120.1409 120.3591 119.499 120.7824 118.9617 120.256 119.6137 120.8337 119.5525 119.5488 120.8112 119.6398 111.3562 112.9865 111.3294 106.772 107.3143 106.7558 119.6674 118.2765 122.0561 120.6509 119.8286 119.5179 120.9239 119.8188 119.2547 120.4765 120.8356 118.6879 120.6439 120.6639 118.6922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 3 3 13 13 2 2 3 3 6 6 12 12 24 24 10 10 24 24 10 10 9 9 9 9 14 14 8 8 14 14 8 8 9 9 7 7 17 17 7 7 7 11 11 11 5 5 7 7 4 4 5 5 4 4 16 16 4 4 15 15 1 1 20 20 1 1 19 19 7 7 25 25 12 12 26 26 12 12 27 27 9 9 31 31 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 6 6 6 6 6 6 13 13 13 13 13 13 10 10 10 10 12 12 12 12 9 9 10 10 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 17 17 17 17 17 17 18 18 18 18 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 36 37 36 37 36 37 19 20 19 20 19 20 5 11 5 11 15 16 15 16 7 18 4 11 11 17 11 17 5 18 5 18 21 25 21 25 10 23 10 23 28 29 30 28 29 30 22 31 22 31 8 23 8 23 19 26 19 26 20 27 20 27 15 32 15 32 16 33 16 33 22 34 22 34 13 32 13 32 13 33 13 33 21 35 21 35 18 35 18 35 -3.7439 130.5052 -132.3174 1.9317 112.1648 -113.5861 -156.3394 23.287 -21.228 158.3984 91.0845 -89.2891 0.6631 -179.445 -179.3693 0.5225 -179.2513 1.0142 0.7814 -178.9531 -0.0771 179.9273 179.9445 0.06 -0.0325 179.9477 -179.9998 -0.0196 0.0638 -179.9407 -179.9671 0.0284 179.9524 -0.0384 -0.0147 179.9945 0.0167 179.9407 -179.9635 -0.0395 59.7766 179.9376 -59.9416 -120.2434 -0.0824 120.0384 179.9801 -0.0573 -0.0156 179.947 -179.9206 0.1546 -0.0313 -179.9561 179.9241 -0.2257 -0.3278 179.5224 -179.9835 0.1642 0.2921 -179.5601 -179.8701 0.7203 0.5003 -178.9093 179.8332 -0.7679 -0.538 178.8609 -0.0119 -179.992 179.9788 -0.0013 -0.0706 179.3408 -179.9227 -0.5113 0.1414 -179.2608 179.9954 0.5932 -0.0113 179.9703 -179.9724 0.0092 0.0254 -179.9566 -179.9941 0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11169 LenP2D= 35171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.85D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.00911 0.01418 0.01489 0.01490 0.01496 0.01500 0.01545 0.01653 0.01677 0.01741 0.01799 0.01861 0.01879 0.01930 0.01938 0.01951 0.01966 0.02011 0.02057 0.02078 0.02085 0.02100 0.02125 0.02135 0.02154 0.02166 0.02183 0.02268 0.02379 0.07231 0.07276 0.09648 0.10630 0.11121 0.13854 0.15876 0.15965 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16066 0.16139 0.17231 0.18975 0.21983 0.22018 0.22479 0.22800 0.23140 0.23512 0.24276 0.24490 0.24989 0.25000 0.25005 0.25046 0.25109 0.25554 0.29972 0.33402 0.33550 0.33630 0.33846 0.33999 0.34016 0.34178 0.34724 0.34762 0.34879 0.35041 0.35231 0.35395 0.36194 0.37609 0.38668 0.39014 0.39172 0.40327 0.41027 0.41677 0.41959 0.43084 0.43514 0.43644 0.44642 0.44814 0.45711 0.45988 0.46611 0.47868 0.48494 0.49285 0.52279 0.53123 0.55202 0.60041 0.95325 RFO step: Lambda=-3.55117608D-06. 1 2 3 0.00218283 0.00000395 0.00000000 0.00002209 0.00002202 0.00002202 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 R35 R36 R37 R38 R39 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 A57 A58 A59 A60 A61 A62 A63 A64 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.08199 3.08431 3.48940 3.52569 2.65575 2.66195 1.93083 2.62709 2.54173 1.95527 1.95543 2.74086 2.73593 2.70218 2.62948 2.86179 2.70192 2.73155 2.07315 2.69916 2.69412 2.65678 2.65352 2.64507 2.06990 2.65339 2.07378 2.66090 2.06054 2.09032 2.08357 2.09036 2.64347 2.06791 2.06793 2.06875 2.69951 2.06995 2.07048 2.15509 1.85358 1.88481 1.84371 1.88095 1.81816 2.28728 1.99433 2.00158 2.05425 1.87912 1.87457 1.97029 2.05619 2.15115 2.07584 2.05884 2.11250 2.11185 2.14744 2.05524 2.08050 2.10291 2.03331 2.14696 2.10269 2.09222 2.08828 2.04011 2.15747 2.08556 2.06342 2.07489 2.14470 2.10875 2.08649 2.08794 2.10946 2.09261 2.08111 2.09018 2.06802 2.12499 1.94172 1.94138 1.94135 1.88412 1.86839 1.88387 2.10466 2.05496 2.12356 2.05930 2.10188 2.12168 2.07711 2.09904 2.10676 2.09601 2.09713 2.09005 2.10061 2.09418 2.08839 0.05703 2.18363 -2.25858 -0.13198 2.04494 -2.11164 -2.71817 0.40319 -0.35344 2.76791 1.59945 -1.56239 0.00622 -3.13929 -3.13399 0.00369 -3.13589 0.01514 0.00431 -3.12785 0.00041 -3.14135 3.13726 -0.00016 -0.00066 3.14046 3.14108 -0.00099 0.00000 -3.14143 3.14146 0.00003 -3.14144 0.00013 0.00029 -3.14132 0.00091 -3.14147 -3.14021 0.00060 1.03771 3.13893 -1.04359 -2.10437 -0.00315 2.09751 3.14145 -0.00037 -0.00030 3.14106 -3.13809 0.00429 -0.00052 -3.14133 3.13922 -0.00444 -0.01140 3.12812 3.14108 0.00044 0.00916 -3.13149 3.12622 0.01165 0.00573 -3.10884 -3.12824 -0.01190 -0.00789 3.10846 -0.00035 3.14145 3.14126 -0.00012 0.00404 3.11829 -3.13549 -0.02124 0.00020 -3.11603 3.14081 0.02458 0.00024 3.14141 -3.14111 0.00006 0.00008 -3.14108 3.14146 0.00030 -0.00041 -0.00045 0.00053 0.00053 0.00004 0.00001 0.00006 -0.00005 0.00012 -0.00045 -0.00045 -0.00007 -0.00005 -0.00017 -0.00012 -0.00012 -0.00005 -0.00010 -0.00007 -0.00013 0.00002 -0.00020 -0.00020 -0.00005 -0.00005 -0.00002 -0.00005 -0.00013 0.00009 -0.00006 -0.00007 -0.00007 -0.00011 -0.00002 -0.00001 0.00000 -0.00018 -0.00006 -0.00005 -0.00006 -0.00007 0.00012 -0.00012 0.00013 -0.00002 -0.00010 0.00003 0.00007 0.00003 -0.00005 -0.00007 0.00007 0.00000 0.00003 -0.00003 0.00009 -0.00001 -0.00008 -0.00006 0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00007 0.00003 0.00004 -0.00007 -0.00007 0.00014 0.00002 0.00000 -0.00002 -0.00007 0.00004 0.00003 -0.00002 0.00005 -0.00003 -0.00004 0.00006 -0.00005 -0.00001 0.00004 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00005 -0.00002 -0.00006 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00011 -0.00010 0.00008 0.00009 -0.00001 0.00000 -0.00006 -0.00006 0.00006 0.00006 -0.00003 -0.00002 -0.00005 0.00007 -0.00007 0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00009 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00145 -0.00146 0.00239 -0.00092 -0.00002 -0.00027 0.00014 -0.00008 0.00014 -0.00091 -0.00092 -0.00012 -0.00010 -0.00038 -0.00017 -0.00019 -0.00020 -0.00013 -0.00010 -0.00016 0.00017 0.00002 -0.00004 -0.00007 -0.00010 -0.00047 -0.00005 -0.00053 0.00028 -0.00017 -0.00022 -0.00017 -0.00016 0.00001 0.00007 0.00012 -0.00032 -0.00013 -0.00017 -0.00101 -0.00022 0.00100 -0.00033 0.00107 -0.00061 -0.00018 -0.00002 0.00020 -0.00003 -0.00006 -0.00006 0.00098 0.00009 -0.00008 0.00000 -0.00001 0.00016 -0.00015 -0.00006 0.00005 0.00001 -0.00015 0.00015 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00015 0.00033 0.00032 -0.00065 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00008 -0.00009 0.00023 -0.00014 -0.00025 0.00005 -0.00026 0.00016 0.00019 0.00014 -0.00002 -0.00001 0.00003 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-0.00001 -0.00044 0.00036 -0.00001 0.00002 -0.00004 -0.00002 -0.00022 0.00068 -0.00033 0.00057 0.00007 -0.00074 0.00023 -0.00058 0.00002 -0.00009 0.00003 -0.00008 -0.00012 -0.00001 -0.00014 -0.00003 3.08078 3.08304 3.49403 3.52633 2.65586 2.66183 1.93096 2.62700 2.54197 1.95444 1.95460 2.74072 2.73589 2.70180 2.62931 2.86156 2.70179 2.73129 2.07298 2.69894 2.69428 2.65648 2.65323 2.64505 2.06978 2.65329 2.07366 2.66056 2.06075 2.09015 2.08337 2.09018 2.64335 2.06787 2.06793 2.06880 2.69907 2.06980 2.07035 2.15410 1.85347 1.88599 1.84313 1.88212 1.81733 2.28696 1.99433 2.00189 2.05439 1.87784 1.87312 1.97107 2.05616 2.15125 2.07578 2.05909 2.11251 2.11158 2.14727 2.05544 2.08048 2.10291 2.03338 2.14690 2.10256 2.09238 2.08824 2.03995 2.15760 2.08559 2.06333 2.07481 2.14486 2.10883 2.08657 2.08779 2.10934 2.09272 2.08112 2.09015 2.06820 2.12484 1.94149 1.94161 1.94106 1.88416 1.86864 1.88387 2.10464 2.05525 2.12330 2.05931 2.10209 2.12148 2.07704 2.09921 2.10667 2.09599 2.09693 2.09026 2.10065 2.09392 2.08862 0.05480 2.18078 -2.25915 -0.13317 2.04364 -2.11356 -2.71908 0.40263 -0.35379 2.76791 1.59855 -1.56293 0.00446 -3.13666 -3.13669 0.00537 -3.13664 0.01459 0.00451 -3.12745 0.00054 -3.14055 3.14069 -0.00140 -0.00099 3.13992 3.14105 -0.00122 0.00065 -3.14145 -3.14136 -0.00028 -3.14153 0.00008 0.00052 -3.14107 0.00021 3.14085 -3.14070 -0.00007 1.03772 3.13900 -1.04356 -2.10457 -0.00329 2.09733 3.14100 -0.00083 -0.00011 3.14124 -3.14102 0.00153 0.00106 -3.13958 3.13928 -0.00427 -0.01153 3.12810 3.14108 0.00028 0.00937 -3.13143 3.12710 0.01165 0.00625 -3.10920 -3.12905 -0.01190 -0.00833 3.10882 -0.00036 3.14147 3.14122 -0.00013 0.00383 3.11897 -3.13582 -0.02067 0.00027 -3.11677 3.14104 0.02400 0.00027 3.14132 -3.14107 -0.00002 -0.00003 -3.14109 3.14132 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000530 0.000100 0.009579 0.002183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.265351e-06 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 R35 R36 R37 R38 R39 1 1 1 1 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 2 3 6 13 10 12 24 9 10 36 37 8 9 14 11 17 18 11 23 15 16 19 20 21 25 19 26 20 27 28 29 30 22 31 32 33 22 34 35 1.6309 1.6321 1.8465 1.8657 1.4054 1.4086 1.0218 1.3902 1.345 1.0347 1.0348 1.4504 1.4478 1.4299 1.3915 1.5144 1.4298 1.4455 1.0971 1.4283 1.4257 1.4059 1.4042 1.3997 1.0953 1.4041 1.0974 1.4081 1.0904 1.1062 1.1026 1.1062 1.3989 1.0943 1.0943 1.0947 1.4285 1.0954 1.0957 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 6 10 10 12 9 1 1 36 8 8 9 7 7 11 5 5 7 4 4 5 8 8 10 4 4 15 1 1 19 7 7 21 12 12 19 12 12 20 8 8 8 28 28 29 9 9 22 13 13 15 13 13 16 14 14 22 18 18 21 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 13 6 13 13 12 24 24 10 36 37 37 9 14 14 11 17 17 7 18 18 5 11 11 10 23 23 15 16 16 19 20 20 21 25 25 19 26 26 20 27 27 28 29 30 29 30 30 22 31 31 15 32 32 16 33 33 22 34 34 21 35 35 123.4777 106.2023 107.9914 105.6365 107.7705 104.1731 131.0512 114.2666 114.6821 117.6998 107.6659 107.4049 112.8894 117.8112 123.2521 118.9367 117.9627 121.0373 121.0 123.0395 117.7566 119.2039 120.4881 116.4998 123.0117 120.4751 119.8751 119.6498 116.89 123.6142 119.4937 118.2251 118.8822 122.882 120.8227 119.5471 119.6302 120.8634 119.8979 119.2386 119.7583 118.4889 121.7528 111.2522 111.2326 111.2311 107.9519 107.0506 107.938 120.5881 117.7407 121.6712 117.9893 120.4286 121.5634 119.0095 120.2663 120.7082 120.0925 120.1566 119.7509 120.356 119.9878 119.6561 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 3 3 13 13 2 2 3 3 6 6 12 12 24 24 10 10 24 24 10 10 9 9 9 9 14 14 8 8 14 14 8 8 9 9 7 7 17 17 7 7 7 11 11 11 5 5 7 7 4 4 5 5 4 4 16 16 4 4 15 15 1 1 20 20 1 1 19 19 7 7 25 25 12 12 26 26 12 12 27 27 9 9 31 31 14 14 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 6 6 6 6 6 6 13 13 13 13 13 13 10 10 10 10 12 12 12 12 9 9 10 10 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 17 17 17 17 17 17 18 18 18 18 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 36 37 36 37 36 37 19 20 19 20 19 20 5 11 5 11 15 16 15 16 7 18 4 11 11 17 11 17 5 18 5 18 21 25 21 25 10 23 10 23 28 29 30 28 29 30 22 31 22 31 8 23 8 23 19 26 19 26 20 27 20 27 15 32 15 32 16 33 16 33 22 34 22 34 13 32 13 32 13 33 13 33 21 35 21 35 18 35 18 3.2673 125.1126 -129.4072 -7.5619 117.1665 -120.9882 -155.7395 23.1008 -20.2507 158.5896 91.6416 -89.5181 0.3561 -179.8681 -179.5643 0.2115 -179.6735 0.8672 0.2467 -179.2126 0.0233 -179.9861 179.7518 -0.009 -0.0376 179.9351 179.9705 -0.0569 0.0 -179.9904 -180.0077 0.0018 -179.9914 0.0073 0.0168 -179.9845 0.052 180.0069 -179.9206 0.0343 59.4564 179.8476 -59.7933 -120.5718 -0.1806 120.1786 179.9919 -0.0214 -0.0171 179.9695 -179.7995 0.2455 -0.0298 -179.9848 179.8643 -0.2546 -0.653 179.2281 179.9706 0.025 0.5246 -179.421 179.1194 0.6675 0.3286 -178.1234 -179.2351 -0.6816 -0.4519 178.1016 -0.0203 179.9921 179.981 -0.0066 0.2317 178.6651 -179.6502 -1.2168 0.0114 -178.5355 179.9552 1.4083 0.014 179.9893 -179.9721 0.0032 0.0048 -179.9706 179.9925 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 0 0 0 298.2550999999998 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1.391463 2.778814 1.445476 0.000000 4.662321 5.391074 5.385069 1.408644 3.014438 5.429615 5.274212 5.005458 4.401528 2.561159 3.795187 0.000000 1.865714 2.832046 2.829056 4.203421 5.327228 2.928745 7.790006 7.732726 6.663241 5.270114 6.580136 2.796686 0.000000 10.822336 10.913465 11.870995 5.636673 3.773207 11.382678 1.429931 2.534322 2.478739 4.231788 3.770151 6.667191 9.100179 0.000000 4.123315 5.204698 4.468677 2.417520 4.420366 4.915673 6.573814 6.121040 5.798699 3.783157 4.799855 1.428335 2.408521 7.989467 0.000000 4.139759 4.499049 5.223748 2.498067 2.929569 4.913497 5.416750 5.526381 4.243636 3.123486 4.546506 1.425667 2.423250 6.693857 2.465309 0.000000 10.956346 11.446129 11.666326 4.952890 4.399117 11.558921 2.581096 1.514396 3.885319 3.861033 2.529856 6.322169 9.098382 3.017001 7.303805 6.974707 0.000000 8.656521 8.496475 9.904736 4.802115 2.414198 9.202654 2.482024 3.790762 1.429795 3.636208 4.208593 5.280727 7.132733 2.837280 6.708996 4.752661 5.062481 0.000000 2.817534 4.080636 3.083983 3.717509 5.418668 3.709914 7.737011 7.418378 6.807340 5.007949 6.136352 2.463602 1.405905 9.124288 1.404114 2.850787 8.657680 7.531596 0.000000 2.825489 3.114124 4.091458 3.764814 4.284249 3.695444 6.778911 6.934186 5.538623 4.525888 5.938067 2.451125 1.404181 8.012295 2.827868 1.408086 8.381369 5.851861 2.468170 0.000000 11.031310 10.931419 12.208808 6.418215 4.237449 11.558599 2.460682 3.806531 2.848366 5.039013 4.894890 7.249857 9.422999 1.399711 8.642993 7.003419 4.416676 2.453010 9.647491 8.208413 0.000000 10.020822 9.790222 11.289779 6.064713 3.702073 10.534440 2.848652 4.298072 2.456964 4.796942 5.069434 6.647743 8.525413 2.450503 8.074173 6.151182 5.273515 1.398863 8.926555 7.229975 1.428519 0.000000 8.669293 9.391043 9.192927 2.632903 3.425713 9.314564 3.440546 2.158812 3.874815 2.204973 1.097062 4.032791 6.809937 4.682506 4.750720 5.049384 2.739932 5.304392 6.146547 6.378758 5.893564 6.151020 0.000000 6.518302 7.384604 6.960022 1.021754 3.264781 7.211862 4.689635 3.885520 4.390068 2.049223 2.496657 2.056770 4.686694 6.108447 2.505259 3.371081 4.892644 5.653425 3.907231 4.507850 7.041507 6.845317 2.253375 0.000000 11.740763 11.900613 12.724683 6.288258 4.673402 12.301548 2.188437 2.777576 3.472778 4.909060 4.153006 7.433624 9.978436 1.095345 8.691267 7.601102 2.661634 3.932590 9.896548 8.953121 2.162167 3.442395 4.892100 6.618419 0.000000 4.981030 6.175436 5.052019 2.630186 4.929948 5.707994 6.815836 6.136030 6.250865 4.027696 4.753930 2.192494 3.405203 8.245750 1.097396 3.460258 7.147663 7.313880 2.163580 3.925240 9.046869 8.631880 4.454451 2.265406 8.834426 0.000000 5.013449 5.115013 6.208029 2.734038 2.192954 5.712587 4.660990 5.016384 3.364585 2.829607 4.265376 2.168977 3.425751 5.842927 3.444411 1.090389 6.517499 3.707581 3.940813 2.188067 6.025939 5.101449 4.976786 3.735324 6.810448 4.349217 0.000000 11.568230 12.059498 12.347783 5.635574 4.914810 12.028766 2.897847 2.175168 4.251854 4.507691 3.265519 6.975453 9.721086 2.998037 7.982722 7.564267 1.106150 5.287915 9.319713 8.963767 4.334538 5.322167 3.513758 5.610427 2.452661 7.847886 7.054417 0.000000 10.987514 11.613380 11.560183 4.918864 4.897813 11.596795 3.498398 2.172208 4.653962 4.078599 2.635529 6.326419 9.122278 4.102656 7.126792 7.177438 1.102579 5.940141 8.519136 8.561419 5.500273 6.286650 2.378402 4.631733 3.753882 6.808802 6.878492 1.786356 0.000000 11.561777 11.956984 12.263820 5.633582 4.913410 12.283545 2.899770 2.174919 4.252332 4.505134 3.263071 6.972816 9.718130 3.002885 7.982376 7.556335 1.106169 5.289336 9.319352 8.956487 4.339262 5.325331 3.510184 5.610002 2.459515 7.848702 7.041847 1.778969 1.786213 0.000000 7.914462 7.624744 9.245651 4.873072 2.599798 8.447142 3.461511 4.647616 2.167568 3.940227 4.813117 5.052773 6.523519 3.931338 6.458504 4.255149 6.013523 1.094292 7.101839 5.173239 3.456557 2.182140 5.880785 5.822270 5.026680 7.198513 3.166122 6.282275 6.819540 6.282874 0.000000 2.927526 4.397641 2.615041 4.602083 6.461815 3.743777 8.723006 8.306740 7.852001 5.952302 6.979906 3.464188 2.175418 10.126279 2.185771 3.944602 9.471140 8.614680 1.094302 3.452090 10.698166 10.007449 6.861461 4.610617 10.860366 2.513143 5.034713 10.146216 9.238042 10.143246 8.195951 0.000000 2.938843 2.662734 4.420544 4.670819 4.733698 3.716733 7.186915 7.536973 5.841191 5.231016 6.673256 3.449795 2.172494 8.309629 3.922107 2.180714 9.025305 5.889262 3.451611 1.094734 8.323181 7.207675 7.226534 5.492357 9.311251 5.019389 2.541096 9.567446 9.308532 9.552833 5.053772 4.342207 0.000000 12.078047 11.925877 13.277545 7.501683 5.332499 12.586177 3.453643 4.698260 3.943688 6.115133 5.880674 8.345203 10.494554 2.167831 9.737848 8.079005 5.061329 3.440122 10.740097 9.260310 1.095372 2.189399 6.835036 8.099846 2.491532 10.131551 7.085382 4.845399 6.163723 4.851087 4.359133 11.792537 9.328997 0.000000 10.414142 10.030914 11.760235 6.965708 4.578347 10.890608 3.944261 5.393714 3.449953 5.763140 6.136211 7.411323 9.044118 3.438224 8.837744 6.749056 6.343307 2.165497 9.581172 7.692786 2.188603 1.095652 7.224084 7.799144 4.340190 9.473855 5.666158 6.345875 7.369844 6.349131 2.521102 10.672960 7.519848 2.514197 0.000000 2.374816 2.680102 3.488833 7.386122 8.039554 1.034686 10.474135 10.648605 9.205156 8.272981 9.625887 6.042798 3.566946 11.639898 5.711017 5.316907 12.061945 9.301977 4.558245 4.041945 11.694092 10.586395 9.950118 7.919364 12.602043 6.578402 5.976325 12.497530 12.181129 12.765019 8.465010 4.700907 3.777746 12.686990 10.841489 0.000000 2.371373 3.467642 2.665974 7.408297 8.541409 1.034768 10.967154 10.914933 9.818471 8.504014 9.753111 6.083057 3.593516 12.236987 5.365274 5.739358 12.239353 10.144999 4.095331 4.565228 12.474377 11.489106 9.888761 7.732781 13.125466 6.017716 6.606910 12.719418 12.202682 12.987414 9.422589 3.848257 4.685396 13.513400 11.877557 1.724585 0.000000 0.6732818 0.0941059 0.0843360 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= 245 245 245 245 245 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11074 LenP2D= 34775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.20D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1329.33145157244 -1329.36181772862 -0.030366156174 -1329.80573680758 -0.443919078959 -1329.83956741197 -0.033830604391 -1329.96301032961 -0.123442917645 -1329.96733255888 -0.004322229267 -1329.96876023899 -0.001427680111 -1329.96902231093 -0.000262071942 -1329.96903792621 -0.000015615278 -1329.96903940172 -0.000001475511 -1329.96918639768 -0.000146995954 -1329.96918672597 -0.000000328292 -1329.96918662292 0.000000103051 -1329.96918688651 -0.000000263594 -1329.96918690053 -0.000000014018 -1329.96918690136 -0.000000000832 -1329.96918690142 -0.000000000063 -1329.96918690145 -0.000000000025 -1329.96918690145 -0.000000000005 -1329.96918690 19 1.326239733103e+03 -6.681546056683e+03 2.242828639443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73746932e+00 1.49233273e+00 -1.20512828e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 7 6 6 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 1 1 1 1 0.044639589 0.018541049 -0.098463129 0.008239004 -0.166868305 0.069491745 -0.110343987 0.125561158 0.066355947 0.003954053 -0.010739044 -0.000116092 -0.003016262 -0.000943473 0.000238843 -0.013152466 -0.005673307 -0.044598051 0.005182882 0.000296984 -0.000173983 0.006590984 0.000082746 -0.000288980 -0.015038058 -0.005180911 0.000360126 -0.006071239 0.005752156 0.000215087 -0.011958874 -0.006717992 0.000261001 0.013343663 0.018543845 -0.000866426 0.058388061 0.021629014 -0.000448914 0.000491201 0.019276483 0.000418764 0.002024069 -0.006254201 0.000351279 0.010439507 -0.012117432 0.000307341 0.010160220 0.008205917 -0.000071817 -0.016684266 0.011325684 0.000790732 -0.014186108 0.011304635 -0.000529395 -0.007086851 -0.012481249 -0.000554814 0.003586480 -0.017105426 -0.000492129 0.016601503 -0.011215561 -0.000812140 -0.000462677 0.006928235 0.000180908 -0.000356338 -0.003277428 -0.000028901 0.003641518 0.001376019 -0.000077318 0.001710872 0.006258371 0.000031751 -0.000942511 0.006549213 -0.000118591 0.002804873 -0.001239898 -0.002173957 -0.003317430 0.001810242 0.000140211 0.002902560 -0.001294329 0.001902284 -0.002255256 -0.000270946 0.000055995 -0.000115091 -0.001594594 0.000473773 -0.000816511 0.001169095 0.000436480 0.004714000 -0.001035369 -0.000179639 -0.000422449 -0.003557603 -0.000059511 0.008532764 -0.010554116 0.004001478 -0.001721431 0.013510337 0.004040042 0.166868305 0.028088983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1330.03876655752 -1330.03884569179 -0.000079134275 -1330.03880248358 0.000043208209 -1330.03885853334 -0.000056049756 -1330.03886121005 -0.000002676706 -1330.03907386303 -0.000212652988 -1330.03907248989 0.000001373142 -1330.03907428065 -0.000001790756 -1330.03907432890 -0.000000048254 -1330.03907440109 -0.000000072188 -1330.03907440352 -0.000000002432 -1330.03907440389 -0.000000000368 -1330.03907440397 -0.000000000075 -1330.03907440394 0.000000000028 -1330.03907440 14 1.324471039728e+03 -6.599956206484e+03 2.203399297239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -88.302517 -18.760312 -18.760249 -14.056782 -14.024905 -14.001139 -9.996561 -9.975192 -9.952042 -9.951288 -9.947009 -9.933333 -9.929574 -9.929089 -9.928920 -9.928458 -9.919100 -9.918286 -9.916947 -9.913982 -9.913742 -9.911684 -7.893256 -5.912892 -5.911829 -5.910308 -0.973309 -0.914482 -0.877176 -0.860426 -0.812045 -0.798896 -0.781042 -0.759941 -0.720084 -0.699886 -0.683585 -0.682914 -0.661285 -0.633959 -0.597707 -0.586271 -0.572531 -0.551352 -0.533386 -0.511943 -0.501397 -0.481557 -0.471546 -0.468820 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-0.000089164 0.000062135 -0.000685214 -0.000243818 -0.000714052 0.000141076 0.000019737 -0.000012416 -0.000060299 -0.000093889 0.000005298 0.000013861 -0.000079850 0.000090156 0.000043575 0.000123290 -0.000348141 0.000078030 0.000066107 0.000082472 -0.000148804 -0.000046903 -0.000100170 0.000854234 0.000345651 -0.000095034 -0.000125488 0.000025951 0.000002915 0.000144787 0.000058229 0.000008268 -0.000154920 0.000049913 0.000033580 -0.000043462 0.000014976 -0.000013577 0.000033865 0.000026649 -0.000012139 -0.000134371 -0.000226017 0.000051380 -0.000109410 0.000055051 0.000054397 -0.000104785 -0.000105255 -0.000002115 0.000091208 0.000113458 -0.000010904 -0.000001911 -0.000076667 0.000018787 0.000023393 0.000060113 0.000024416 -0.000034921 -0.000040070 0.000004459 -0.000014005 -0.000051874 0.000003747 0.000050797 -0.000088639 -0.000001088 -0.000059936 -0.000001074 0.000033985 0.000051334 -0.000055275 0.000001685 -0.000070277 0.000001596 -0.000029084 0.000041153 -0.000031447 0.000000425 0.000030011 0.000020945 -0.000019101 0.000011148 -0.000004133 -0.000018045 -0.000049578 0.000046240 0.000004807 -0.000040149 0.000045555 0.000005079 0.000132967 0.000423107 0.000102309 0.000378304 -0.000210488 0.000110323 298.2550999999998 AuxInfo=1/0/N:17,21,22,14,18,15,16,19,20,11,8,12,13,7,9,10,6,4,5,2,3,1/E:(6,7)(8,9)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,21.1/rA:37SO1O1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s5s7;s4s5;s8s10;s4;s1;s7;s12;s12;s8;s9;s13s15;s13s16;s14;s18s21;s11;s4;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000231368 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2550999999998 0 1 AuxInfo=1/0/N:17,21,22,14,18,15,16,19,20,11,8,12,13,7,9,10,6,4,5,2,3,1/E:(6,7)(8,9)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,21.1/rA:37SO1O1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s5s7;s4s5;s8s10;s4;s1;s7;s12;s12;s8;s9;s13s15;s13s16;s14;s18s21;s11;s4;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16722.inp" -scrdir="/scratch/" chk=000231368-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 000231368 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 32 16 16 14 14 14 12 12 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 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 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 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| 0.000959 0.000196 0.106918 0.025698 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.158619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.0468127749 258 600 258 82 82 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 37 37 37 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 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:17,21,22,14,18,15,16,19,20,11,8,12,13,7,9,10,6,4,5,2,3,1/E:(6,7)(8,9)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,21.1/rA:37SO1O1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s5s7;s4s5;s8s10;s4;s1;s7;s12;s12;s8;s9;s13s15;s13s16;s14;s18s21;s11;s4;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630918 0.000000 1.632146 2.874102 0.000000 6.068711 6.768423 6.723568 0.000000 7.068196 7.286869 8.104817 2.387929 0.000000 1.846509 2.783898 2.774549 6.775665 7.705850 0.000000 9.556282 9.759725 10.541274 4.208714 2.494688 10.147225 0.000000 9.574719 9.995762 10.376463 3.708797 2.884841 10.188918 1.450402 0.000000 8.355135 8.445247 9.449259 3.643624 1.390194 8.948742 1.447791 2.481774 0.000000 7.115403 7.601012 7.930360 1.405363 1.345024 7.780574 2.804867 2.462867 2.340958 0.000000 8.442378 9.003435 9.141077 2.424307 2.452944 9.084988 2.435667 1.391463 2.778814 1.445476 0.000000 4.662321 5.391074 5.385069 1.408643 3.014438 5.429616 5.274212 5.005458 4.401528 2.561159 3.795186 0.000000 1.865714 2.832047 2.829056 4.203420 5.327228 2.928745 7.790005 7.732726 6.663240 5.270113 6.580136 2.796686 0.000000 10.822336 10.913465 11.870995 5.636673 3.773206 11.382678 1.429931 2.534321 2.478738 4.231788 3.770151 6.667191 9.100179 0.000000 4.123315 5.204698 4.468677 2.417520 4.420366 4.915673 6.573814 6.121039 5.798699 3.783156 4.799855 1.428335 2.408521 7.989467 0.000000 4.139759 4.499049 5.223749 2.498066 2.929569 4.913497 5.416749 5.526381 4.243636 3.123486 4.546506 1.425667 2.423250 6.693856 2.465309 0.000000 10.956346 11.446130 11.666326 4.952890 4.399117 11.558922 2.581097 1.514396 3.885319 3.861033 2.529856 6.322169 9.098381 3.017001 7.303805 6.974707 0.000000 8.656520 8.496475 9.904736 4.802115 2.414198 9.202654 2.482023 3.790761 1.429795 3.636208 4.208593 5.280726 7.132733 2.837279 6.708996 4.752660 5.062481 0.000000 2.817534 4.080636 3.083983 3.717509 5.418668 3.709914 7.737010 7.418378 6.807340 5.007949 6.136352 2.463602 1.405905 9.124288 1.404114 2.850787 8.657680 7.531596 0.000000 2.825489 3.114124 4.091459 3.764814 4.284250 3.695444 6.778911 6.934186 5.538623 4.525888 5.938067 2.451125 1.404182 8.012295 2.827869 1.408086 8.381369 5.851861 2.468171 0.000000 11.031309 10.931419 12.208808 6.418215 4.237449 11.558599 2.460682 3.806531 2.848366 5.039013 4.894889 7.249856 9.422999 1.399711 8.642993 7.003419 4.416676 2.453010 9.647490 8.208413 0.000000 10.020822 9.790222 11.289780 6.064712 3.702073 10.534440 2.848651 4.298071 2.456964 4.796941 5.069434 6.647743 8.525413 2.450502 8.074172 6.151182 5.273514 1.398863 8.926554 7.229975 1.428519 0.000000 8.669293 9.391043 9.192927 2.632903 3.425713 9.314564 3.440546 2.158812 3.874815 2.204973 1.097062 4.032791 6.809937 4.682506 4.750720 5.049384 2.739932 5.304391 6.146547 6.378758 5.893563 6.151020 0.000000 6.518301 7.384604 6.960022 1.021754 3.264780 7.211862 4.689634 3.885520 4.390068 2.049223 2.496657 2.056770 4.686693 6.108447 2.505259 3.371080 4.892644 5.653425 3.907230 4.507850 7.041507 6.845317 2.253375 0.000000 11.740763 11.900613 12.724683 6.288258 4.673401 12.301548 2.188438 2.777575 3.472777 4.909060 4.153006 7.433623 9.978435 1.095345 8.691266 7.601102 2.661635 3.932589 9.896547 8.953120 2.162167 3.442394 4.892100 6.618419 0.000000 4.981030 6.175436 5.052019 2.630186 4.929949 5.707994 6.815837 6.136030 6.250865 4.027697 4.753931 2.192494 3.405203 8.245750 1.097396 3.460258 7.147664 7.313880 2.163580 3.925241 9.046869 8.631880 4.454451 2.265406 8.834427 0.000000 5.013449 5.115013 6.208029 2.734039 2.192955 5.712587 4.660990 5.016384 3.364585 2.829608 4.265376 2.168977 3.425751 5.842927 3.444411 1.090389 6.517500 3.707581 3.940813 2.188067 6.025939 5.101448 4.976787 3.735324 6.810448 4.349217 0.000000 11.568229 12.059497 12.347783 5.635574 4.914809 12.028766 2.897847 2.175168 4.251853 4.507690 3.265518 6.975452 9.721085 2.998036 7.982722 7.564266 1.106150 5.287914 9.319713 8.963767 4.334537 5.322166 3.513758 5.610427 2.452661 7.847886 7.054417 0.000000 10.987514 11.613380 11.560183 4.918864 4.897813 11.596796 3.498399 2.172208 4.653962 4.078599 2.635529 6.326419 9.122278 4.102656 7.126792 7.177438 1.102579 5.940140 8.519136 8.561419 5.500273 6.286650 2.378402 4.631734 3.753883 6.808802 6.878493 1.786356 0.000000 11.561777 11.956984 12.263820 5.633581 4.913409 12.283545 2.899770 2.174918 4.252331 4.505134 3.263070 6.972815 9.718129 3.002885 7.982375 7.556334 1.106169 5.289336 9.319351 8.956486 4.339261 5.325330 3.510184 5.610002 2.459515 7.848702 7.041847 1.778969 1.786213 0.000000 7.914462 7.624744 9.245652 4.873072 2.599798 8.447142 3.461511 4.647615 2.167568 3.940228 4.813117 5.052773 6.523519 3.931338 6.458505 4.255149 6.013523 1.094293 7.101839 5.173239 3.456557 2.182140 5.880785 5.822270 5.026680 7.198513 3.166122 6.282274 6.819540 6.282874 0.000000 2.927526 4.397641 2.615041 4.602083 6.461815 3.743777 8.723006 8.306740 7.852001 5.952302 6.979906 3.464189 2.175418 10.126279 2.185771 3.944602 9.471141 8.614680 1.094302 3.452090 10.698166 10.007449 6.861461 4.610617 10.860366 2.513143 5.034713 10.146216 9.238043 10.143246 8.195951 0.000000 2.938844 2.662734 4.420545 4.670819 4.733698 3.716733 7.186915 7.536972 5.841191 5.231016 6.673256 3.449795 2.172495 8.309628 3.922108 2.180715 9.025305 5.889262 3.451612 1.094734 8.323181 7.207675 7.226534 5.492357 9.311250 5.019390 2.541095 9.567445 9.308532 9.552832 5.053772 4.342207 0.000000 12.078047 11.925877 13.277545 7.501683 5.332499 12.586177 3.453643 4.698259 3.943688 6.115133 5.880674 8.345203 10.494554 2.167830 9.737848 8.079004 5.061330 3.440121 10.740097 9.260310 1.095372 2.189398 6.835035 8.099846 2.491532 10.131551 7.085382 4.845399 6.163723 4.851087 4.359132 11.792537 9.328996 0.000000 10.414141 10.030913 11.760235 6.965707 4.578346 10.890607 3.944261 5.393713 3.449952 5.763140 6.136211 7.411322 9.044117 3.438224 8.837743 6.749055 6.343307 2.165497 9.581172 7.692786 2.188603 1.095652 7.224084 7.799144 4.340190 9.473855 5.666158 6.345874 7.369844 6.349131 2.521101 10.672960 7.519848 2.514197 0.000000 2.374816 2.680102 3.488833 7.386122 8.039554 1.034687 10.474135 10.648605 9.205156 8.272981 9.625887 6.042799 3.566947 11.639897 5.711017 5.316907 12.061945 9.301977 4.558246 4.041945 11.694091 10.586394 9.950118 7.919363 12.602043 6.578402 5.976324 12.497529 12.181128 12.765018 8.465010 4.700907 3.777746 12.686989 10.841488 0.000000 2.371374 3.467642 2.665974 7.408297 8.541410 1.034767 10.967154 10.914933 9.818471 8.504014 9.753111 6.083057 3.593516 12.236986 5.365274 5.739358 12.239354 10.144999 4.095332 4.565228 12.474377 11.489106 9.888762 7.732780 13.125466 6.017716 6.606909 12.719418 12.202682 12.987413 9.422589 3.848257 4.685396 13.513399 11.877556 1.724586 0.000000 C16H15N3O2S 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 0 0 0 0 298.2550999999998 AuxInfo=1/0/N:17,21,22,14,18,15,16,19,20,11,8,12,13,7,9,10,6,4,5,2,3,1/E:(6,7)(8,9)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1,21.1/rA:37SO1O1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s5s7;s4s5;s8s10;s4;s1;s7;s12;s12;s8;s9;s13s15;s13s16;s14;s18s21;s11;s4;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6732819 0.0941059 0.0843360 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= 13861 NPrTT= 70631 LenC2= 11074 LenP2D= 34775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.20D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1329.36371671601 -1329.03905898071 0.324657735297 -1329.44582106307 -0.406762082356 -1328.90050512268 0.545315940386 -1330.00044158482 -1.099936462144 -1329.92509520693 0.075346377895 -1330.01699580848 -0.091900601547 -1330.03795597382 -0.020960165344 -1330.03867222769 -0.000716253869 -1330.03884411884 -0.000171891152 -1330.03886213727 -0.000018018433 -1330.03910119929 -0.000239062012 -1330.03910512709 -0.000003927801 -1330.03910057459 0.000004552500 -1330.03910794873 -0.000007374138 -1330.03910837855 -0.000000429825 -1330.03910840936 -0.000000030807 -1330.03910841132 -0.000000001960 -1330.03910841146 -0.000000000145 -1330.03910841144 0.000000000022 -1330.03910841 20 1.324470877339e+03 -6.599956022685e+03 2.203399224159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.06D+03 1.64D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.65D+02 3.65D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.08D+00 1.50D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.22D-04 2.72D-03. 95 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.13D-07 4.47D-05. 19 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.87D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.23D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 561 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.062 23.474 253.995 -3.032 -0.327 110.640 712.360 82.943 608.891 7.261 -8.069 202.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4019.700S Wed Jan 3 13:45:37 2018 -88.30252 -18.76031 -18.76025 -14.05678 -14.02490 -14.00114 -9.99656 -9.97520 -9.95204 -9.95129 -9.94701 -9.93334 -9.92958 -9.92909 -9.92892 -9.92846 -9.91910 -9.91829 -9.91695 -9.91398 -9.91375 -9.91168 -7.89326 -5.91289 -5.91183 -5.91031 -0.97331 -0.91448 -0.87717 -0.86043 -0.81204 -0.79890 -0.78104 -0.75994 -0.72009 -0.69989 -0.68358 -0.68291 -0.66129 -0.63396 -0.59771 -0.58627 -0.57253 -0.55135 -0.53339 -0.51195 -0.50140 -0.48156 -0.47155 -0.46882 -0.46593 -0.44175 -0.42947 -0.42294 -0.41468 -0.40899 -0.40634 -0.39628 -0.39425 -0.38903 -0.38741 -0.38338 -0.37080 -0.36369 -0.35861 -0.35494 -0.33252 -0.32703 -0.32342 -0.31638 -0.29429 -0.27414 -0.26767 -0.24895 -0.24716 -0.24676 -0.23702 -0.23533 -0.22744 -0.21962 -0.21907 -0.19414 -0.09120 -0.07754 -0.06885 -0.05653 -0.04745 -0.02412 -0.00655 0.00741 0.01491 0.03568 0.03595 0.06129 0.07388 0.08648 0.09173 0.09471 0.09761 0.12080 0.12396 0.12759 0.12994 0.13155 0.13710 0.14229 0.14920 0.15242 0.15285 0.16562 0.16869 0.17827 0.19727 0.20735 0.21616 0.22549 0.22720 0.23039 0.23844 0.24350 0.25142 0.26510 0.26742 0.26908 0.27828 0.28542 0.29003 0.29539 0.30153 0.31507 0.31773 0.32174 0.32778 0.33010 0.33835 0.33853 0.34717 0.34991 0.35574 0.36122 0.36350 0.36996 0.37310 0.37855 0.38508 0.39255 0.39394 0.39564 0.39896 0.40633 0.40711 0.41014 0.41567 0.42531 0.43267 0.44096 0.44620 0.44854 0.46500 0.47291 0.47545 0.48331 0.50737 0.51234 0.52041 0.53391 0.54472 0.55389 0.55798 0.57592 0.57925 0.59617 0.60289 0.61292 0.61792 0.62132 0.62195 0.63100 0.64032 0.65083 0.68550 0.69442 0.69635 0.70950 0.72051 0.73408 0.74696 0.79140 0.79281 0.80164 0.81376 0.82015 0.84075 0.84337 0.86580 0.88068 0.90060 0.91031 0.91504 0.93249 0.93907 0.95005 0.96015 0.96241 0.97000 0.97943 0.99914 1.00996 1.02657 1.03927 1.05370 1.07641 1.08871 1.09984 1.12167 1.13006 1.15330 1.16133 1.19073 1.19918 1.21810 1.26883 1.30933 1.32973 1.35349 1.37033 1.40919 1.43423 1.46787 1.47101 1.52483 1.57481 5.04476 5.06092 5.10481 7.36519 22.26047 22.30845 22.46796 22.52533 22.53846 22.55870 22.57134 22.59917 22.61336 22.61575 22.67444 22.67719 22.70247 22.74259 22.76769 22.77272 31.38686 31.50593 31.57328 41.43655 41.44628 191.60631 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 34 35 36 37 S O O N N N C C 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 H H H H 0.941732 -0.544034 -0.549099 -0.476518 -0.097598 -0.716664 0.235962 0.431452 -0.010339 0.197692 -0.572251 0.445357 -0.071696 -0.373585 -0.443853 -0.300977 -0.815190 -0.330991 -0.210062 -0.235254 -0.263847 -0.223593 0.224179 0.308736 0.239903 0.228452 0.329254 0.240118 0.231624 0.240683 0.257200 0.281618 0.276259 0.229720 0.232586 0.330862 0.332165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N C C C C C C C C C C C C C C C C 0.941732 -0.544034 -0.549099 -0.167782 -0.097598 -0.053636 0.235962 0.431452 -0.010339 0.197692 -0.348072 0.445357 -0.071696 -0.133682 -0.215401 0.028277 -0.102765 -0.073792 0.071556 0.041005 -0.034127 0.008992 0.00000 2.76032020e+00 -1.33407820e+00 1.14244930e+00 4.25061592e+02 2.34736222e+01 2.53994878e+02 -3.03195739e+00 -3.26939847e-01 1.10640233e+02 -4.7112 -1.3784 -0.0012 0.0002 0.0010 3.4413 24.5427 28.7817 50.1088 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 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|A|A|A|A|A|A|A|A|A|A|A|A 24.1478 28.6407 50.0968 55.3288 77.0804 118.0053 121.3016 128.9454 155.3682 170.6095 176.2527 191.9058 231.2330 235.5033 272.1201 275.3878 290.4313 312.0802 313.2737 365.1106 373.0446 418.2991 421.5284 428.9157 469.8868 474.2570 496.4229 521.2395 527.9992 538.6905 569.5799 575.9613 612.1783 617.4614 642.6850 682.2703 701.6919 735.2404 757.1651 770.5054 786.9804 792.9549 807.2764 824.3906 830.2959 861.7144 869.6207 878.2438 878.8201 904.5944 959.8290 960.6188 974.1898 987.0185 993.6178 1006.2350 1009.4878 1028.1462 1046.3171 1054.8555 1069.0940 1071.3821 1117.7286 1133.1187 1173.0058 1181.6780 1201.3038 1252.6367 1268.4535 1280.0289 1298.7591 1304.6157 1371.0780 1389.4618 1400.2655 1409.1508 1414.0717 1422.9389 1460.0758 1468.7865 1478.0141 1486.2525 1506.1486 1530.4697 1535.5806 1564.0722 1594.8409 1601.5116 1616.5651 1620.8618 2980.7384 3058.6728 3094.0012 3117.3001 3118.9927 3129.7734 3141.1443 3156.7686 3156.9089 3164.7360 3169.7928 3189.5876 3354.1880 3521.5332 3540.2366 6.0620 5.6615 3.4014 7.0239 5.6371 3.8410 1.5313 8.2153 4.5177 3.7067 2.2913 1.9958 3.0047 5.8893 2.6113 2.8044 8.1082 6.9020 5.2235 5.7164 5.5603 3.0327 3.0700 9.3359 5.0531 4.1837 4.8279 5.5757 3.0076 2.8745 6.8195 2.7089 1.4405 7.0457 5.9246 3.5999 5.1335 3.2405 5.9633 1.3291 3.1446 4.5876 2.1733 4.0667 1.4764 1.5011 1.4483 3.7623 1.8319 4.2721 1.3712 1.3652 3.0138 5.2378 1.3264 1.3181 2.5515 2.7228 1.5722 2.3815 2.1183 1.5091 1.3604 1.5767 1.1174 1.1226 1.5886 1.7434 1.6368 3.3790 2.7108 1.8329 2.7068 3.9685 1.4813 3.1299 4.3338 3.1800 2.3190 1.0459 1.7597 1.5585 4.0717 3.1647 1.0999 4.7164 5.7141 3.6193 5.9925 6.5511 1.0376 1.0971 1.0988 1.0918 1.0901 1.0851 1.0894 1.0934 1.0928 1.0949 1.1000 1.0954 1.0414 1.0997 1.0755 0.0021 0.0027 0.0050 0.0127 0.0197 0.0315 0.0133 0.0805 0.0643 0.0636 0.0419 0.0433 0.0947 0.1924 0.1139 0.1253 0.4030 0.3961 0.3020 0.4490 0.4559 0.3126 0.3214 1.0119 0.6574 0.5544 0.7010 0.8925 0.4940 0.4915 1.3035 0.5295 0.3181 1.5827 1.4418 0.9873 1.4892 1.0321 2.0143 0.4649 1.1475 1.6995 0.8345 1.6284 0.5997 0.6567 0.6453 1.7098 0.8336 2.0597 0.7443 0.7423 1.6852 3.0064 0.7716 0.7863 1.5320 1.6958 1.0141 1.5613 1.4265 1.0206 1.0014 1.1928 0.9059 0.9236 1.3507 1.6117 1.5516 3.2619 2.6940 1.8381 2.9980 4.5141 1.7113 3.6618 5.1057 3.7936 2.9128 1.3295 2.2649 2.0283 5.4420 4.3675 1.5281 6.7979 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