Gaussian 09 GINC-KIMIK2028 CBGUSER 000198845 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.26179999999977 0 1 AuxInfo=1/0/N:19,20,23,21,13,14,17,18,22,16,10,11,15,8,9,12,7,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:41SO1O1NNN2N2C3C3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s6s8;s5s8;s9;s4s6s7;s11;s11;s1;s4;s13s15;s14s15;s5;s5;s16;s7s21;s1;s10;s10;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4030.inp" -scrdir="/scratch/" chk=000198845.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 000198845 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 32 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 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 R40 R41 R42 R43 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 23 23 23 2 3 15 23 8 12 16 10 19 20 9 12 12 22 9 10 11 24 25 13 14 17 26 18 27 17 18 21 28 29 30 31 32 33 34 35 36 22 37 38 39 40 41 1.4517 1.4548 1.7368 1.7589 1.4078 1.4687 1.3945 1.5036 1.4927 1.4938 1.4024 1.3517 1.3862 1.3242 1.407 1.4889 1.4672 1.1185 1.1154 1.4062 1.406 1.3958 1.0933 1.396 1.0888 1.3978 1.3972 1.3702 1.0993 1.0955 1.0968 1.1034 1.0996 1.1024 1.103 1.1001 1.1015 1.4423 1.0881 1.1003 1.1003 1.1003 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 15 8 8 12 10 10 19 9 12 4 4 9 6 6 8 5 5 5 8 8 24 9 9 13 4 4 6 11 11 17 11 11 18 1 1 17 4 4 21 13 13 15 14 14 15 5 5 5 31 31 32 5 5 5 34 34 35 16 16 22 7 7 21 1 1 1 39 39 40 1 1 1 1 1 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 15 23 15 23 23 12 16 16 19 20 20 12 22 9 10 10 8 11 11 8 24 25 24 25 25 13 14 14 6 7 7 17 26 26 18 27 27 17 18 18 21 28 28 15 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 21 38 38 39 40 41 40 41 41 119.6027 109.0429 107.5783 108.1891 107.5779 103.7068 107.0681 131.9417 120.958 111.146 109.9168 110.3658 106.867 117.7404 105.3658 123.6247 130.8694 111.637 119.6663 128.6963 110.8509 107.823 113.3935 108.8064 109.7292 106.0177 119.7817 120.431 119.7836 109.0556 119.7562 131.1881 119.8936 119.5664 120.5189 119.8111 120.1449 120.0191 120.2855 119.6737 120.0092 117.2729 118.0032 124.7176 120.1778 119.5826 120.2334 120.2679 119.791 119.935 109.4965 115.0199 108.7229 108.1271 107.0187 108.1618 108.7716 115.0326 109.4195 107.9284 106.9602 108.4267 120.1415 120.8684 118.9887 124.1095 116.7194 119.1706 112.1306 112.038 114.5858 105.3721 106.0682 105.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 3 3 23 23 2 2 2 3 3 3 15 15 15 12 12 16 16 8 8 16 16 8 8 12 12 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 12 12 9 9 22 22 12 12 4 4 10 10 4 4 4 9 9 9 6 6 8 8 9 9 14 14 9 9 13 13 11 11 26 26 11 11 27 27 1 1 18 18 1 1 17 17 4 4 28 28 16 16 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 21 21 21 21 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 8 8 8 8 12 12 12 12 16 16 16 16 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 9 9 12 12 12 12 22 22 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 9 10 9 10 6 7 6 7 21 28 21 28 8 24 25 8 24 25 31 32 33 31 32 33 34 35 36 34 35 36 8 11 4 7 4 6 21 38 6 11 6 11 5 24 25 5 24 25 13 14 13 14 17 26 17 26 18 27 18 27 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 22 37 22 37 7 38 7 38 30.5702 -147.3881 162.1359 -15.8224 -83.826 98.2157 2.9694 121.2213 -118.0049 -127.1154 -8.8635 111.9103 118.4089 -123.3392 -2.5654 0.4248 -175.6871 -177.468 6.4201 0.0677 -179.8615 178.24 -1.6892 179.2517 0.1178 1.6009 -177.533 -66.6178 174.3822 57.3243 170.9012 51.9012 -65.1567 56.9127 -65.0574 173.5173 179.1337 57.1636 -64.2617 -177.5755 61.2564 -61.0562 59.4831 -61.6849 176.0024 0.8384 -179.3962 -0.5354 179.3829 0.6646 -179.2465 0.3469 -179.927 -0.7835 179.4776 174.9344 -4.8044 -50.9712 67.4343 -176.9835 133.989 -107.6055 7.9767 -38.0659 141.2253 141.6547 -39.054 -179.5497 2.112 1.1544 -177.1839 179.2954 -2.522 -1.4134 176.7692 0.8173 -178.2797 179.1396 0.0426 -0.2978 178.8024 -178.4827 0.6175 179.5146 -1.3944 -2.534 176.5571 -179.7621 1.139 2.2738 -176.8251 -0.6052 179.8326 178.4645 -1.0977 -0.4036 179.8766 179.1668 -0.553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13274 LenP2D= 41334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.40D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00316 0.00447 0.00470 0.00532 0.00825 0.00936 0.01224 0.01421 0.01644 0.01718 0.01786 0.01834 0.01891 0.01939 0.02035 0.02046 0.02090 0.02109 0.02118 0.02129 0.02138 0.02211 0.02238 0.02304 0.02353 0.03790 0.04255 0.05460 0.06561 0.06586 0.06802 0.06873 0.06933 0.07183 0.07314 0.08823 0.08976 0.09884 0.12369 0.12472 0.13873 0.14843 0.15502 0.15569 0.15837 0.15904 0.15989 0.15996 0.16010 0.16036 0.16054 0.16076 0.16095 0.16330 0.16348 0.16717 0.17487 0.17585 0.17835 0.18635 0.21968 0.22134 0.22213 0.22807 0.23184 0.23464 0.23790 0.24531 0.24753 0.24955 0.25115 0.25488 0.25665 0.26751 0.30849 0.31504 0.31898 0.32485 0.32674 0.33071 0.33315 0.33382 0.33400 0.33494 0.33637 0.33645 0.33659 0.33700 0.33710 0.33897 0.34076 0.34183 0.34344 0.34405 0.34566 0.35055 0.35476 0.36168 0.37715 0.38417 0.41459 0.41833 0.42340 0.43205 0.44769 0.45009 0.45251 0.46192 0.46445 0.46771 0.47717 0.49955 0.51509 0.57964 0.59334 0.91465 RFO step: Lambda=-1.46470702D-07. 1 2 3 0.00191462 0.00000176 0.00000000 0.00000102 0.00000012 0.00000012 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 R40 R41 R42 R43 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.09318 3.09578 3.58263 3.62319 2.64104 2.75407 2.61727 2.81770 2.79541 2.79459 2.64635 2.55200 2.57647 2.54973 2.68651 2.84201 2.79163 2.09953 2.10652 2.69170 2.68994 2.66284 2.06703 2.66587 2.06652 2.65499 2.65190 2.62759 2.06465 2.06962 2.06987 2.08516 2.11446 2.08594 2.08601 2.11348 2.08834 2.71589 2.06337 2.06925 2.07588 2.07680 2.07583 2.13927 1.88289 1.86092 1.87270 1.86115 1.82323 1.87853 2.29971 2.10492 1.97364 1.94466 1.95787 1.85292 2.04726 1.82705 2.10422 2.34066 1.95135 2.07103 2.26077 1.97330 1.85948 1.96555 1.90017 1.90654 1.85336 2.06159 2.14323 2.07766 1.91473 2.11708 2.25137 2.10978 2.06204 2.11120 2.10814 2.09874 2.07520 2.07089 2.05645 2.15408 2.05309 2.03556 2.19330 2.05690 2.12319 2.10261 2.05823 2.12785 2.09618 1.91784 1.97261 1.90942 1.88873 1.88936 1.88385 1.91173 1.97563 1.91913 1.88339 1.88641 1.88516 2.08495 2.09374 2.10441 2.15893 2.02639 2.09785 1.86812 1.82763 1.86760 1.95835 1.97227 1.95894 0.42164 -2.65832 2.75800 -0.32196 -1.55376 1.64946 -0.93330 1.14860 -3.05224 3.03734 -1.16394 0.91840 1.05769 3.13959 -1.06125 0.01566 -2.98693 -3.11781 0.16279 -0.00721 3.13473 3.12735 -0.01390 -3.13396 0.05811 0.01662 -3.07449 -1.08126 3.11541 1.09033 2.97763 0.89112 -1.13395 0.96188 -1.14978 3.03389 -3.10397 1.06755 -1.03196 -3.05971 1.12094 -0.98913 0.99068 -1.11186 3.06126 0.01535 -3.13481 -0.00480 3.13641 0.00039 -3.14078 0.00967 -3.13856 -0.01955 3.13179 2.95510 -0.17674 -1.07171 0.99124 3.00805 2.25766 -1.96258 0.05423 -0.40029 2.70069 2.73099 -0.45122 -3.14093 0.02019 0.03971 -3.08235 3.13898 -0.05371 -0.04358 3.04691 0.00361 -3.10456 3.12512 0.01695 0.00394 3.09927 -3.08723 0.00810 -3.12239 -0.01381 -0.04610 3.06249 3.11915 0.02295 0.04236 -3.05384 -0.00703 -3.13457 3.07901 -0.04853 -0.00658 -3.14127 3.12087 -0.01382 -0.00016 0.00005 0.00005 0.00000 0.00003 0.00004 -0.00005 0.00002 -0.00002 -0.00001 0.00006 0.00005 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00004 0.00014 0.00008 0.00016 -0.00011 0.00031 0.00069 0.00112 0.00025 0.00007 0.00020 -0.00067 -0.00085 -0.00072 0.00102 0.00122 0.00057 0.00077 0.00024 0.00015 0.00005 -0.00004 -0.00030 -0.00025 -0.00010 -0.00005 -0.00001 0.00020 0.00009 0.00029 0.00010 0.00023 0.00005 0.00018 -0.00015 -0.00035 0.00001 -0.00019 0.00010 -0.00004 -0.00006 -0.00020 -0.00016 0.00006 -0.00048 -0.00025 -0.00002 -0.00010 -0.00024 -0.00032 -0.00025 0.00011 -0.00002 0.00005 0.00003 0.00013 -0.00007 0.00026 0.00009 0.00014 0.00015 0.00005 0.00005 -0.00006 -0.00001 -0.00011 -0.00007 -0.00008 0.00002 0.00008 -0.00003 -0.00006 -0.00001 -0.00007 -0.00003 0.00004 -0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00001 0.00009 -0.00004 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00020 -0.00003 0.00039 -0.00002 0.00001 -0.00016 -0.00001 -0.00001 0.00001 -0.00015 -0.00010 -0.00012 0.00004 -0.00003 0.00006 -0.00014 0.00028 -0.00005 -0.00010 0.00015 -0.00016 -0.00033 0.00003 0.00032 0.00013 0.00003 -0.00002 0.00020 -0.00018 -0.00004 -0.00005 0.00009 0.00006 -0.00010 0.00004 0.00011 0.00005 -0.00016 0.00001 0.00022 -0.00022 0.00001 0.00018 -0.00021 0.00013 -0.00008 -0.00005 0.00012 0.00002 -0.00013 -0.00008 -0.00011 0.00000 0.00011 0.00006 0.00003 -0.00019 -0.00012 -0.00001 0.00007 0.00020 0.00007 -0.00002 0.00002 0.00000 0.00008 0.00000 -0.00008 0.00001 -0.00008 -0.00003 0.00008 -0.00002 0.00003 0.00063 0.00053 0.00033 0.00023 0.00027 0.00017 0.00093 0.00098 0.00096 0.00090 0.00096 0.00094 0.00099 0.00104 0.00102 -0.00004 -0.00129 0.00048 -0.00077 0.00017 0.00008 -0.00028 -0.00037 -0.00018 0.00024 0.00040 0.00081 -0.00105 -0.00113 -0.00099 -0.00068 -0.00076 -0.00062 -0.00015 -0.00016 -0.00013 -0.00052 -0.00052 -0.00049 -0.00016 -0.00004 -0.00004 0.00022 0.00034 0.00034 0.00021 -0.00030 -0.00022 -0.00013 0.00010 0.00000 0.00011 0.00014 -0.00010 0.00048 0.00135 0.00192 0.00006 -0.00025 0.00004 -0.00159 -0.00190 -0.00161 0.00142 0.00160 0.00081 0.00099 0.00016 0.00008 -0.00002 -0.00011 -0.00020 -0.00013 -0.00001 0.00006 -0.00001 0.00006 0.00007 0.00015 0.00008 0.00023 0.00000 0.00015 -0.00004 -0.00011 0.00008 0.00001 0.00000 -0.00015 -0.00011 -0.00027 -0.00019 0.00006 -0.00063 -0.00038 -0.00007 -0.00010 -0.00032 -0.00036 3.09294 3.09590 3.58261 3.62324 2.64107 2.75420 2.61720 2.81796 2.79550 2.79473 2.64649 2.55204 2.57652 2.54967 2.68649 2.84190 2.79156 2.09945 2.10653 2.69178 2.68991 2.66279 2.06702 2.66580 2.06649 2.65503 2.65188 2.62754 2.06462 2.06964 2.06990 2.08517 2.11455 2.08590 2.08599 2.11353 2.08834 2.71586 2.06337 2.06926 2.07587 2.07679 2.07580 2.13907 1.88286 1.86132 1.87268 1.86117 1.82308 1.87853 2.29970 2.10493 1.97350 1.94456 1.95775 1.85295 2.04723 1.82711 2.10408 2.34094 1.95129 2.07094 2.26091 1.97314 1.85914 1.96558 1.90049 1.90668 1.85339 2.06158 2.14343 2.07749 1.91469 2.11703 2.25146 2.10983 2.06194 2.11124 2.10825 2.09879 2.07504 2.07090 2.05667 2.15386 2.05310 2.03574 2.19309 2.05702 2.12311 2.10257 2.05835 2.12787 2.09604 1.91776 1.97250 1.90942 1.88883 1.88943 1.88389 1.91154 1.97551 1.91912 1.88346 1.88661 1.88524 2.08493 2.09376 2.10440 2.15901 2.02639 2.09777 1.86813 1.82756 1.86756 1.95842 1.97225 1.95897 0.42227 -2.65779 2.75833 -0.32173 -1.55349 1.64963 -0.93237 1.14959 -3.05128 3.03825 -1.16298 0.91934 1.05868 3.14064 -1.06023 0.01563 -2.98822 -3.11732 0.16202 -0.00704 3.13481 3.12706 -0.01427 -3.13414 0.05835 0.01702 -3.07368 -1.08232 3.11428 1.08935 2.97695 0.89036 -1.13457 0.96172 -1.14994 3.03377 -3.10449 1.06703 -1.03244 -3.05987 1.12090 -0.98917 0.99089 -1.11152 3.06160 0.01556 -3.13511 -0.00503 3.13628 0.00049 -3.14078 0.00978 -3.13841 -0.01965 3.13227 2.95645 -0.17482 -1.07165 0.99100 3.00809 2.25606 -1.96448 0.05262 -0.39886 2.70229 2.73180 -0.45023 -3.14077 0.02027 0.03969 -3.08245 3.13878 -0.05384 -0.04360 3.04697 0.00360 -3.10450 3.12519 0.01709 0.00402 3.09950 -3.08723 0.00825 -3.12243 -0.01392 -0.04602 3.06250 3.11915 0.02280 0.04224 -3.05411 -0.00722 -3.13451 3.07837 -0.04891 -0.00665 -3.14138 3.12055 -0.01418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000019 0.008368 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.635850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 23 23 23 2 3 15 23 8 12 16 10 19 20 9 12 12 22 9 10 11 24 25 13 14 17 26 18 27 17 18 21 28 29 30 31 32 33 34 35 36 22 37 38 39 40 41 1.6368 1.6382 1.8958 1.9173 1.3976 1.4574 1.385 1.4911 1.4793 1.4788 1.4004 1.3505 1.3634 1.3493 1.4216 1.5039 1.4773 1.111 1.1147 1.4244 1.4235 1.4091 1.0938 1.4107 1.0936 1.405 1.4033 1.3905 1.0926 1.0952 1.0953 1.1034 1.1189 1.1038 1.1039 1.1184 1.1051 1.4372 1.0919 1.095 1.0985 1.099 1.0985 -DE/DX = -0.0002|-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 = 0.0001|-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 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 15 8 8 12 10 10 19 9 12 4 4 9 6 6 8 5 5 5 8 8 24 9 9 13 4 4 6 11 11 17 11 11 18 1 1 17 4 4 21 13 13 15 14 14 15 5 5 5 31 31 32 5 5 5 34 34 35 16 16 22 7 7 21 1 1 1 39 39 40 1 1 1 1 1 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 3 15 23 15 23 23 12 16 16 19 20 20 12 22 9 10 10 8 11 11 8 24 25 24 25 25 13 14 14 6 7 7 17 26 26 18 27 27 17 18 18 21 28 28 15 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 21 38 38 39 40 41 40 41 41 122.5709 107.8815 106.6231 107.2981 106.6362 104.4635 107.632 131.7635 120.6029 113.0815 111.4206 112.1779 106.1643 117.2996 104.6822 120.5631 134.1101 111.8039 118.6616 129.5323 113.0618 106.5402 112.6176 108.8719 109.2369 106.1897 118.1207 122.7978 119.0414 109.7062 121.2999 128.9939 120.8813 118.1463 120.9628 120.7877 120.2487 118.9002 118.6532 117.8262 123.4194 117.6332 116.629 125.6666 117.8515 121.6497 120.4709 117.9279 121.9166 120.1023 109.8842 113.0222 109.4015 108.2161 108.2526 107.9369 109.5342 113.1954 109.9579 107.9104 108.0833 108.0119 119.4591 119.9623 120.5736 123.6975 116.1035 120.1979 107.0355 104.7157 107.0054 112.2051 113.0028 112.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 2 2 3 3 23 23 2 2 2 3 3 3 15 15 15 12 12 16 16 8 8 16 16 8 8 12 12 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 12 12 9 9 22 22 12 12 4 4 10 10 4 4 4 9 9 9 6 6 8 8 9 9 14 14 9 9 13 13 11 11 26 26 11 11 27 27 1 1 18 18 1 1 17 17 4 4 28 28 16 16 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 21 21 21 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 8 8 8 8 12 12 12 12 16 16 16 16 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 9 9 12 12 12 12 22 22 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 9 10 9 10 6 7 6 7 21 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-179.5976 176.4142 -2.7806 -0.377 -179.9818 178.8128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 312.26179999999977 AuxInfo=1/0/N:19,20,23,21,13,14,17,18,22,16,10,11,15,8,9,12,7,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:41SO1O1NNN2N2C3C3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s6s8;s5s8;s9;s4s6s7;s11;s11;s1;s4;s13s15;s14s15;s5;s5;s16;s7s21;s1;s10;s10;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451695 0.000000 1.454802 2.512047 0.000000 8.191717 8.862432 8.704573 0.000000 8.170488 9.236509 8.261824 3.022313 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4.590508 3.833783 4.723184 2.464155 6.002757 2.837699 1.410717 1.403324 7.116571 2.472856 0.000000 8.063451 9.171588 7.928772 3.678752 1.479268 4.897063 5.831931 3.011974 3.924924 2.478089 4.477041 4.773694 5.882267 4.071898 6.452905 3.981389 6.756966 5.245415 0.000000 9.108586 10.395389 9.023534 4.406548 1.478836 6.120688 6.824550 3.799299 5.056188 2.453737 5.653949 5.809070 7.039410 5.245821 7.554828 4.296323 7.899721 6.340349 2.454944 0.000000 10.697425 11.301356 11.287664 2.374447 4.544079 4.104616 2.457177 3.733446 4.528933 4.475980 6.005230 2.772013 6.827597 6.848800 8.801705 1.390458 8.220902 8.239800 5.201994 5.597229 0.000000 10.507356 10.909500 11.237613 2.739770 5.507228 3.616118 1.349259 4.107191 4.461425 5.204628 5.895315 2.316641 6.457415 6.950655 8.633722 2.442228 7.862596 8.276903 5.984873 6.714673 1.437190 0.000000 1.917307 2.854979 2.856274 9.024215 8.979508 7.746705 10.149464 7.805308 6.921914 7.871909 5.511837 8.957429 4.979754 5.017596 3.014306 10.293841 3.765845 3.811646 8.899985 9.472308 11.347778 11.238787 0.000000 8.084849 9.181586 8.462404 2.791578 2.097825 4.293064 5.128897 2.139415 3.332442 1.111025 4.117886 4.047267 5.301956 4.263875 6.359965 3.090234 6.332733 5.485082 3.403402 2.587837 4.405488 5.241708 8.288135 0.000000 6.567471 7.775529 6.781558 3.425267 2.178140 4.186604 5.729444 2.146882 2.861445 1.114720 3.065356 4.430572 4.377889 2.725708 4.917488 4.181518 5.174478 3.865255 2.804423 2.793969 5.537554 6.155799 6.914184 1.779775 0.000000 5.033196 5.142507 6.214774 4.560684 6.367096 2.485569 4.680138 4.031042 2.658374 5.158426 2.166853 3.782041 1.093825 3.435027 3.414741 5.912986 2.183580 3.930789 6.423316 7.562104 6.506216 5.941141 5.778007 5.614551 4.998214 0.000000 4.998561 6.175050 5.042751 4.289551 3.476008 4.108257 6.159809 2.957996 2.791004 2.845035 2.188697 4.819473 3.448455 1.093554 3.400899 5.355007 3.931121 2.162662 3.103046 4.318977 6.586407 6.889674 5.822291 3.797338 2.126118 4.339378 0.000000 9.947279 10.840041 10.314562 2.113859 2.552470 4.409299 3.959962 2.806954 4.112163 2.804645 5.426609 3.437872 6.575102 5.865999 8.097397 1.092567 7.847005 7.259171 3.542004 3.411649 2.213286 3.470940 10.482882 2.690662 3.917593 6.598766 5.335320 0.000000 2.958348 2.693647 4.436146 6.841341 7.958740 4.914335 7.203302 5.994394 4.679711 6.769997 3.465833 6.249075 2.191948 3.933260 2.175760 8.219446 1.095198 3.455124 7.821390 8.966968 8.957120 8.465705 3.776447 7.296936 6.225224 2.546600 5.024061 8.757903 0.000000 2.929937 4.381330 2.593975 6.640692 5.881219 5.888942 8.224325 5.308543 4.738514 5.197892 3.467175 6.908073 3.931438 2.196294 2.170462 7.802588 3.452633 1.095327 5.419307 6.443200 8.991850 9.135981 3.854910 5.979014 4.247156 5.024121 2.518462 7.823024 4.338995 0.000000 7.787816 8.738573 7.771545 3.162947 2.125110 4.101314 5.046706 2.628592 3.307713 2.698023 3.960748 4.019580 5.294543 3.790837 6.106397 3.660988 6.250532 5.032401 1.103420 3.407864 4.758882 5.326720 8.780676 3.707738 3.108826 5.743139 3.002699 3.522654 7.270232 5.362590 0.000000 7.354563 8.562367 7.061566 4.453134 2.175976 5.318021 6.614636 3.504082 4.175939 2.836294 4.352117 5.448485 5.740399 3.606700 5.889338 4.946328 6.408346 4.580725 1.118924 2.775197 6.210314 6.913314 8.189556 3.808743 2.707110 6.445006 2.536927 4.531446 7.492350 4.573092 1.800397 0.000000 9.030946 10.139187 8.785973 4.393699 2.119319 5.782058 6.418095 3.968733 4.932545 3.422373 5.543521 5.507986 6.933824 5.123093 7.473091 4.413091 7.805141 6.240559 1.103834 2.697436 5.507436 6.396972 9.912805 4.208158 3.826956 7.445345 4.132701 3.850324 8.863006 6.326143 1.788561 1.797551 0.000000 9.957588 11.243662 9.762159 5.036480 2.120650 6.859311 7.353086 4.602957 5.877104 3.407556 6.527345 6.442729 7.936615 6.085694 8.429374 4.724880 8.805589 7.168689 2.680844 1.103869 5.911288 7.110907 10.412345 3.590174 3.811723 8.449670 5.093809 3.758510 9.882232 7.200494 3.683643 3.088419 2.449677 0.000000 8.553048 9.938731 8.348659 5.100433 2.177305 6.524191 7.553171 4.232017 5.309055 2.795230 5.619014 6.424599 6.983031 4.964733 7.145983 5.211098 7.667776 5.872682 2.797281 1.118408 6.559222 7.587893 8.833700 3.015624 2.674785 7.638613 4.010519 4.414358 8.745005 5.821586 3.807128 2.652811 3.148732 1.796858 0.000000 9.607162 10.881665 9.648157 4.491162 2.126936 6.342936 6.863914 4.033631 5.353671 2.680337 6.047093 5.925009 7.363615 5.794835 8.028179 4.219813 8.274833 6.903796 3.409034 1.105104 5.462704 6.650519 9.799230 2.329000 3.124649 7.799324 4.985756 3.275984 9.306428 7.084251 4.235820 3.801563 3.684275 1.788039 1.799011 0.000000 11.734310 12.374010 12.280947 3.371751 5.063729 5.196302 3.430449 4.668304 5.573955 5.200909 7.044860 3.862901 7.904720 7.821012 9.839397 2.154553 9.293511 9.223013 5.774149 5.930008 1.091890 2.203208 12.354837 5.025090 6.300522 7.592310 7.479105 2.573868 10.040672 9.930520 5.448466 6.836488 5.910484 6.095483 6.970474 5.707655 0.000000 11.432265 11.741085 12.206504 3.834760 6.545304 4.513675 2.078377 5.198675 5.481978 6.291194 6.884145 3.294114 7.338361 7.984800 9.578170 3.433872 8.732602 9.288024 6.996342 7.718356 2.201742 1.095000 12.181284 6.288412 7.249019 6.726637 7.954751 4.392541 9.259968 10.167512 6.319296 7.949236 7.334560 8.054499 8.626372 7.620339 2.543388 0.000000 2.473229 2.988670 3.765675 8.802873 9.084069 7.418169 9.756320 7.672607 6.722506 7.858341 5.382356 8.630942 4.657034 5.164711 3.152559 10.083293 3.492175 4.145192 9.125408 9.644940 11.060980 10.869926 1.098510 8.185966 6.978663 5.300150 6.066973 10.349701 3.320093 4.446878 8.945474 8.524714 10.180961 10.635500 9.096300 9.880827 12.078183 11.770281 0.000000 2.440156 3.053584 3.062346 10.103859 9.992092 8.787528 11.198822 8.879065 7.984306 8.925615 6.555298 10.018231 5.984588 6.013976 3.940981 11.377698 4.701296 4.734968 9.856427 10.445235 12.432323 12.306975 1.098993 9.353478 7.946756 6.757500 6.786132 11.558769 4.576349 4.634502 9.748420 9.094270 10.842645 11.361502 9.757481 10.794736 13.442572 13.241112 1.824009 0.000000 2.472783 3.764619 2.982658 8.728312 8.376798 7.711411 10.090304 7.444181 6.733955 7.314012 5.378507 8.837153 5.114273 4.707454 3.153985 9.930945 4.089644 3.558355 8.359891 8.731266 11.064201 11.092705 1.098484 7.688811 6.295119 5.997586 5.367921 10.013724 4.358212 3.444791 8.366850 7.606468 9.354128 9.668384 8.023309 9.038810 12.029742 12.079966 1.832071 1.824351 0.000000 0.4626095 0.1060362 0.0902550 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= 260 261 263 263 263 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 13115 LenP2D= 40705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1385.76680747615 -1385.71366582159 0.053141654564 -1386.22375507113 -0.510089249540 -1386.25442161712 -0.030666545993 -1386.37005376608 -0.115632148964 -1386.38543673824 -0.015382972153 -1386.38678600306 -0.001349264821 -1386.38699761723 -0.000211614176 -1386.38702872938 -0.000031112141 -1386.38703090731 -0.000002177933 -1386.38702018551 0.000010721797 -1386.38702025773 -0.000000072223 -1386.38702047593 -0.000000218196 -1386.38702064911 -0.000000173179 -1386.38702067971 -0.000000030603 -1386.38702068092 -0.000000001203 -1386.38702068103 -0.000000000118 -1386.38702068109 -0.000000000057 -1386.38702068110 -0.000000000013 -1386.38702068 19 1.382376823584e+03 -7.273282278468e+03 2.491260377933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53223323e+00 -3.12691450e+00 1.57057459e+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 38 39 40 41 16 8 8 7 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 1 1 1 0.057475468 -0.040537361 0.080674500 -0.074868024 0.172179537 0.011237057 -0.034364390 -0.108130108 -0.145161202 -0.004686115 -0.005735557 -0.001272724 -0.015061051 -0.010312610 -0.000993961 0.003084497 0.007530381 0.002068061 -0.033240748 0.001976393 -0.002924793 0.004740894 0.006083589 -0.003227316 0.009826930 0.011161158 0.001238329 0.009186666 -0.005418740 0.006483256 0.012697255 -0.001638572 0.001956173 0.008276105 -0.004169162 0.001474936 0.001647492 0.007442583 0.001882156 -0.001501344 -0.002124771 -0.001141002 0.058246984 0.003773460 0.004284918 -0.012806126 -0.010926712 0.001978160 -0.007778996 0.011166578 0.008433579 -0.005341366 -0.014404172 -0.009718576 0.014856635 0.007058389 0.002745692 0.014750605 0.005990937 0.000251399 0.012184392 0.012849110 0.000628629 0.018432343 -0.006261705 0.001448277 -0.024924407 -0.039130776 0.063629135 0.000878622 -0.001552893 -0.005247074 0.002392952 -0.000150285 -0.000181557 0.001190839 -0.000389794 -0.000162413 0.000960398 -0.001108212 -0.002897268 -0.004076709 0.004667063 -0.001366658 -0.001399236 -0.000040338 -0.000424673 -0.001723418 0.001240150 0.000384525 -0.000417497 0.000722960 0.000529432 -0.009491229 -0.004925740 0.000261990 0.000386373 -0.001539764 -0.000631246 0.000176202 -0.000494904 -0.001282098 -0.009684354 -0.001359857 -0.001812477 -0.000414643 0.000094953 0.002674753 0.002098949 -0.002442857 0.000118787 -0.002464196 -0.001252137 -0.000110634 0.001250260 0.007864768 -0.004673671 0.001502940 0.000563640 -0.009183288 0.008000046 0.001681376 -0.001971116 0.172179537 0.027855587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1386.47000179121 -1386.47002507654 -0.000023285327 -1386.47002204969 0.000003026850 -1386.47002542778 -0.000003378092 -1386.47002550876 -0.000000080977 -1386.47002552701 -0.000000018247 -1386.47002553136 -0.000000004353 -1386.47002553160 -0.000000000239 -1386.47002553162 -0.000000000026 -1386.47002553 9 1.380759724598e+03 -7.186528073840e+03 2.449176347488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V -88.286905 -18.752875 -18.752762 -14.097172 -14.023663 -14.020530 -14.002283 -10.003746 -9.980137 -9.964910 -9.962754 -9.960430 -9.958573 -9.958457 -9.946210 -9.945537 -9.940166 -9.937677 -9.935751 -9.934512 -9.934253 -9.930325 -9.925669 -7.879049 -5.898786 -5.897017 -5.896211 -0.977860 -0.957904 -0.877915 -0.866224 -0.865331 -0.854802 -0.809627 -0.741917 -0.741071 -0.716240 -0.704131 -0.697636 -0.665818 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22.510701 22.515507 22.522363 22.554346 22.575447 22.579389 22.617168 22.651734 22.667402 22.708862 22.728954 22.771526 31.444028 31.491229 31.507860 31.571725 41.424498 41.447029 191.631200 121.098081 29.119561 29.119571 22.043344 22.045747 22.050056 22.045791 15.954746 15.955517 15.954380 15.955919 15.957109 15.953103 15.953074 15.954233 15.953681 15.955030 15.954163 15.954213 15.957593 15.953936 15.957447 15.953886 18.405801 17.468367 17.474005 17.475694 1.804791 2.577889 1.871230 2.837937 1.784797 1.995237 1.545889 1.780485 1.785717 1.868664 1.629746 1.661155 1.599615 1.441907 1.780385 1.872606 1.756485 1.706572 1.709515 1.533782 1.592835 1.414583 1.473849 1.539562 1.419174 1.145247 1.380141 1.229759 1.460381 1.210460 1.632571 1.573644 1.289143 1.319034 1.385468 1.198261 1.441515 1.312135 1.393221 2.055091 1.444330 1.090101 1.202470 1.258609 1.702557 1.246172 1.289632 1.436163 1.325567 1.221516 1.165207 2.109558 1.984839 1.571930 2.250103 2.317255 1.974285 2.040501 1.444478 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-0.742686 0.238965 0.233387 0.292795 0.239956 0.296622 0.286825 0.290322 0.253618 0.189398 0.232475 0.233429 0.197589 0.225774 0.238106 0.252191 0.266754 0.293130 0.264062 0.00000 2.79194228e+00 -2.90135624e+00 1.61593043e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0964 -7.3745 4.1073 11.0278 -151.3644 -146.5471 -145.2325 0.2175 -24.5106 0.2147 -3.6497 1.1676 2.4821 0.2175 -24.5106 0.2147 474.9222 -1.9777 1.8479 75.9428 -47.7446 177.5225 64.2761 18.4471 -0.2787 8.3243 -12241.6426 -2598.8193 -706.2016 671.4965 -1097.2948 -9.1372 -250.2996 -345.5256 -268.4099 -2555.9305 -2219.9762 -535.3508 -136.1032 -145.0618 -14.6079 0 -1386.4700255 8.834E-9 3.898E-5 -2.7134901,0.8680842,1.8454059,0.1617216,-18.2230532,0.1595913 C01 [X(C16H18N4O2S1)] 2.7919423 -2.9013562 1.6159304 @ -0.000138653 0.000202189 0.000078232 0.000068637 -0.000142977 -0.000022334 -0.000002518 -0.000024980 -0.000046780 0.000091737 -0.000043910 0.000056046 0.000017545 -0.000001016 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-0.000022629 -0.000006995 -0.000009724 0.000003887 -0.000001423 -0.000006503 0.000017609 -0.000018665 -0.000023699 -0.000004779 -0.000006646 -0.000011207 0.000005638 0.000002735 -0.000001206 0.000000449 -0.000002357 0.000008149 -0.000004112 0.000009803 0.000008573 -0.000007068 -0.000003673 0.000001004 0.000001723 -0.000015810 -0.000005238 0.000007627 0.000006914 312.26179999999977 AuxInfo=1/0/N:19,20,23,21,13,14,17,18,22,16,10,11,15,8,9,12,7,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:41SO1O1NNN2N2C3C3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s6s8;s5s8;s9;s4s6s7;s11;s11;s1;s4;s13s15;s14s15;s5;s5;s16;s7s21;s1;s10;s10;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000198845 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.26179999999977 0 1 AuxInfo=1/0/N:19,20,23,21,13,14,17,18,22,16,10,11,15,8,9,12,7,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:41SO1O1NNN2N2C3C3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s6s8;s5s8;s9;s4s6s7;s11;s11;s1;s4;s13s15;s14s15;s5;s5;s16;s7s21;s1;s10;s10;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16357.inp" -scrdir="/scratch/" chk=000198845-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198845 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 32 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 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| 0.000269 0.000058 0.079465 0.019171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.162229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1970.1219550079 274 636 274 87 87 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 41 41 41 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 0 0 0 0 312.26179999999977 AuxInfo=1/0/N:19,20,23,21,13,14,17,18,22,16,10,11,15,8,9,12,7,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:41SO1O1NNN2N2C3C3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s6s8;s5s8;s9;s4s6s7;s11;s11;s1;s4;s13s15;s14s15;s5;s5;s16;s7s21;s1;s10;s10;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636842 0.000000 1.638219 2.872307 0.000000 8.367259 9.068392 8.936303 0.000000 8.415331 9.556712 8.465476 3.095552 0.000000 6.918607 7.299814 7.744886 2.296743 4.750578 0.000000 9.362779 9.666558 10.172625 2.459158 5.493377 2.449445 0.000000 7.184397 8.035334 7.672775 1.397580 2.498381 2.336892 3.596882 0.000000 6.168695 6.837180 6.837342 2.231917 3.764463 1.400387 3.540236 1.421639 0.000000 7.447083 8.541867 7.728539 2.520430 1.491061 3.814115 4.941039 1.503929 2.694288 0.000000 4.692269 5.422295 5.399646 3.685650 4.528252 2.475455 4.873134 2.622384 1.477264 3.414868 0.000000 8.191822 8.637990 8.941381 1.457389 4.443551 1.350460 1.363412 2.304587 2.199500 3.733627 3.591650 0.000000 4.159281 4.527503 5.229800 4.658373 5.922438 2.863368 5.267878 3.824944 2.488921 4.736729 1.424387 4.174445 0.000000 4.152086 5.224130 4.479334 4.486534 4.333146 3.758638 6.050771 3.196147 2.546885 3.430052 1.423454 4.721355 2.454304 0.000000 1.895847 2.859923 2.850435 6.473888 6.724719 5.069923 7.519338 5.313824 4.273086 5.696410 2.796642 6.317097 2.410253 2.411194 0.000000 9.689200 10.438476 10.188177 1.385000 3.200801 3.594640 2.870963 2.539678 3.603273 3.101604 5.033986 2.469286 6.038289 5.712269 7.803014 0.000000 2.850012 3.143234 4.109280 6.007127 6.906715 4.259244 6.658754 5.051494 3.794618 5.750209 2.464719 5.578212 1.409114 2.839268 1.404960 7.381960 0.000000 2.836782 4.088334 3.087623 5.874698 5.593242 4.911810 7.299906 4.590507 3.833783 4.723184 2.464155 6.002756 2.837699 1.410716 1.403324 7.116570 2.472856 0.000000 8.063450 9.171588 7.928772 3.678752 1.479268 4.897062 5.831931 3.011973 3.924923 2.478089 4.477040 4.773694 5.882266 4.071898 6.452904 3.981388 6.756966 5.245414 0.000000 9.108586 10.395389 9.023535 4.406548 1.478835 6.120688 6.824550 3.799299 5.056188 2.453737 5.653949 5.809070 7.039410 5.245822 7.554828 4.296323 7.899721 6.340349 2.454944 0.000000 10.697425 11.301356 11.287664 2.374447 4.544079 4.104616 2.457177 3.733446 4.528933 4.475981 6.005230 2.772013 6.827597 6.848800 8.801705 1.390459 8.220902 8.239800 5.201994 5.597228 0.000000 10.507355 10.909500 11.237613 2.739770 5.507228 3.616118 1.349258 4.107191 4.461425 5.204628 5.895314 2.316641 6.457415 6.950655 8.633721 2.442228 7.862596 8.276902 5.984873 6.714673 1.437190 0.000000 1.917307 2.854979 2.856274 9.024214 8.979508 7.746704 10.149464 7.805308 6.921914 7.871909 5.511837 8.957429 4.979753 5.017595 3.014305 10.293840 3.765845 3.811646 8.899984 9.472308 11.347778 11.238786 0.000000 8.084849 9.181586 8.462404 2.791578 2.097826 4.293064 5.128897 2.139414 3.332443 1.111025 4.117886 4.047267 5.301956 4.263876 6.359964 3.090233 6.332733 5.485081 3.403402 2.587838 4.405488 5.241708 8.288134 0.000000 6.567470 7.775528 6.781558 3.425267 2.178141 4.186603 5.729445 2.146882 2.861445 1.114720 3.065355 4.430572 4.377889 2.725708 4.917487 4.181518 5.174478 3.865255 2.804423 2.793970 5.537554 6.155799 6.914183 1.779776 0.000000 5.033196 5.142508 6.214775 4.560685 6.367097 2.485568 4.680138 4.031042 2.658374 5.158426 2.166853 3.782041 1.093825 3.435027 3.414741 5.912986 2.183580 3.930789 6.423315 7.562104 6.506216 5.941140 5.778008 5.614551 4.998213 0.000000 4.998560 6.175049 5.042751 4.289551 3.476009 4.108256 6.159809 2.957996 2.791004 2.845035 2.188696 4.819473 3.448454 1.093554 3.400899 5.355007 3.931121 2.162661 3.103045 4.318978 6.586407 6.889673 5.822290 3.797338 2.126118 4.339378 0.000000 9.947279 10.840041 10.314563 2.113859 2.552470 4.409299 3.959962 2.806954 4.112164 2.804645 5.426609 3.437872 6.575102 5.865999 8.097397 1.092567 7.847005 7.259171 3.542003 3.411648 2.213286 3.470940 10.482882 2.690662 3.917593 6.598766 5.335321 0.000000 2.958348 2.693647 4.436147 6.841341 7.958740 4.914335 7.203302 5.994393 4.679711 6.769997 3.465832 6.249074 2.191947 3.933259 2.175760 8.219446 1.095198 3.455124 7.821389 8.966968 8.957120 8.465704 3.776446 7.296935 6.225223 2.546600 5.024060 8.757902 0.000000 2.929936 4.381329 2.593975 6.640692 5.881220 5.888941 8.224325 5.308543 4.738514 5.197892 3.467175 6.908073 3.931438 2.196294 2.170461 7.802588 3.452633 1.095327 5.419306 6.443200 8.991850 9.135981 3.854909 5.979015 4.247156 5.024121 2.518462 7.823025 4.338994 0.000000 7.787816 8.738573 7.771546 3.162947 2.125110 4.101314 5.046707 2.628592 3.307713 2.698022 3.960748 4.019580 5.294543 3.790838 6.106397 3.660987 6.250532 5.032400 1.103419 3.407863 4.758881 5.326719 8.780676 3.707738 3.108826 5.743139 3.002700 3.522653 7.270232 5.362591 0.000000 7.354562 8.562367 7.061566 4.453134 2.175977 5.318021 6.614637 3.504083 4.175939 2.836294 4.352117 5.448485 5.740399 3.606701 5.889338 4.946328 6.408345 4.580724 1.118924 2.775198 6.210314 6.913314 8.189556 3.808744 2.707111 6.445006 2.536927 4.531446 7.492349 4.573092 1.800397 0.000000 9.030946 10.139188 8.785974 4.393700 2.119319 5.782059 6.418096 3.968733 4.932545 3.422373 5.543521 5.507987 6.933824 5.123094 7.473090 4.413090 7.805141 6.240559 1.103835 2.697436 5.507436 6.396972 9.912804 4.208159 3.826957 7.445346 4.132702 3.850323 8.863006 6.326144 1.788561 1.797551 0.000000 9.957588 11.243662 9.762160 5.036480 2.120649 6.859311 7.353086 4.602957 5.877104 3.407556 6.527344 6.442729 7.936615 6.085694 8.429374 4.724879 8.805588 7.168689 2.680845 1.103868 5.911288 7.110907 10.412344 3.590174 3.811724 8.449670 5.093809 3.758509 9.882232 7.200494 3.683643 3.088419 2.449677 0.000000 8.553048 9.938732 8.348660 5.100433 2.177306 6.524191 7.553171 4.232018 5.309056 2.795230 5.619014 6.424599 6.983032 4.964734 7.145983 5.211097 7.667776 5.872682 2.797281 1.118408 6.559222 7.587893 8.833700 3.015625 2.674786 7.638614 4.010520 4.414358 8.745005 5.821587 3.807127 2.652812 3.148732 1.796858 0.000000 9.607162 10.881665 9.648158 4.491162 2.126936 6.342937 6.863914 4.033631 5.353672 2.680336 6.047093 5.925009 7.363615 5.794836 8.028179 4.219813 8.274833 6.903796 3.409034 1.105104 5.462704 6.650519 9.799230 2.329001 3.124650 7.799324 4.985757 3.275984 9.306428 7.084252 4.235819 3.801564 3.684275 1.788039 1.799012 0.000000 11.734310 12.374011 12.280948 3.371751 5.063730 5.196303 3.430449 4.668304 5.573956 5.200910 7.044860 3.862902 7.904720 7.821013 9.839397 2.154554 9.293511 9.223013 5.774149 5.930008 1.091891 2.203208 12.354838 5.025090 6.300522 7.592310 7.479106 2.573868 10.040673 9.930520 5.448466 6.836489 5.910485 6.095483 6.970475 5.707655 0.000000 11.432265 11.741085 12.206505 3.834760 6.545304 4.513675 2.078376 5.198675 5.481978 6.291195 6.884144 3.294114 7.338361 7.984800 9.578169 3.433873 8.732601 9.288023 6.996342 7.718355 2.201742 1.095000 12.181284 6.288412 7.249019 6.726636 7.954751 4.392541 9.259968 10.167512 6.319296 7.949236 7.334560 8.054499 8.626372 7.620339 2.543388 0.000000 2.473229 2.988670 3.765675 8.802873 9.084069 7.418169 9.756320 7.672606 6.722506 7.858341 5.382356 8.630942 4.657033 5.164710 3.152560 10.083292 3.492175 4.145193 9.125408 9.644940 11.060979 10.869925 1.098510 8.185965 6.978662 5.300151 6.066972 10.349701 3.320093 4.446877 8.945474 8.524713 10.180961 10.635499 9.096300 9.880826 12.078183 11.770280 0.000000 2.440156 3.053584 3.062346 10.103859 9.992092 8.787527 11.198822 8.879065 7.984306 8.925615 6.555298 10.018231 5.984588 6.013976 3.940981 11.377698 4.701297 4.734969 9.856427 10.445235 12.432323 12.306974 1.098993 9.353477 7.946756 6.757500 6.786132 11.558769 4.576349 4.634502 9.748420 9.094270 10.842646 11.361502 9.757482 10.794736 13.442572 13.241112 1.824009 0.000000 2.472783 3.764620 2.982659 8.728312 8.376798 7.711410 10.090304 7.444181 6.733954 7.314012 5.378507 8.837153 5.114272 4.707453 3.153985 9.930944 4.089645 3.558355 8.359890 8.731266 11.064201 11.092704 1.098484 7.688810 6.295119 5.997587 5.367921 10.013723 4.358212 3.444791 8.366850 7.606467 9.354128 9.668384 8.023309 9.038810 12.029743 12.079966 1.832071 1.824351 0.000000 C16H18N4O2S 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 0 0 0 0 312.26179999999977 AuxInfo=1/0/N:19,20,23,21,13,14,17,18,22,16,10,11,15,8,9,12,7,6,5,4,2,3,1/E:(1,2)(5,6)(7,8)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:41SO1O1NNN2N2C3C3CC3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s6s8;s5s8;s9;s4s6s7;s11;s11;s1;s4;s13s15;s14s15;s5;s5;s16;s7s21;s1;s10;s10;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4626095 0.1060362 0.0902550 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= 15931 NPrTT= 80736 LenC2= 13115 LenP2D= 40705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1385.80788681458 -1385.34606104614 0.461825768440 -1386.11825962152 -0.772198575383 -1385.79237050707 0.325889114454 -1386.41697727869 -0.624606771620 -1386.40961091969 0.007366358996 -1386.44526750322 -0.035656583528 -1386.46937040597 -0.024102902747 -1386.46950381581 -0.000133409843 -1386.46973923819 -0.000235422375 -1386.46975632353 -0.000017085345 -1386.47002741272 -0.000271089191 -1386.47002320725 0.000004205475 -1386.47002840497 -0.000005197717 -1386.47002835355 0.000000051419 -1386.47002843014 -0.000000076596 -1386.47002843521 -0.000000005072 -1386.47002843652 -0.000000001302 -1386.47002843664 -0.000000000127 -1386.47002843665 -0.000000000001 -1386.47002844 20 1.380759622166e+03 -7.186527665388e+03 2.449176059777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132221. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 9.95D+02 1.95D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.18D+02 4.69D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.22D+00 1.45D-01. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 7.17D-04 3.22D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.97D-07 5.19D-05. 12 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.58D-11 3.64D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.50D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 603 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.379 21.111 238.522 1.852 1.829 135.946 706.063 27.974 543.531 -14.902 -0.760 243.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4264.400S Fri Nov 3 05:10:09 2017 -88.28691 -18.75288 -18.75276 -14.09718 -14.02366 -14.02053 -14.00228 -10.00374 -9.98013 -9.96491 -9.96275 -9.96043 -9.95858 -9.95847 -9.94621 -9.94555 -9.94016 -9.93768 -9.93576 -9.93452 -9.93426 -9.93032 -9.92568 -7.87905 -5.89879 -5.89702 -5.89621 -0.97786 -0.95790 -0.87791 -0.86623 -0.86533 -0.85480 -0.80963 -0.74192 -0.74107 -0.71624 -0.70414 -0.69764 -0.66582 -0.65948 -0.63431 -0.60562 -0.59654 -0.57637 -0.57227 -0.55422 -0.53877 -0.50282 -0.48642 -0.48063 -0.46319 -0.45691 -0.44293 -0.44033 -0.43259 -0.43007 -0.42709 -0.42483 -0.41708 -0.41527 -0.40649 -0.39988 -0.39291 -0.38230 -0.37765 -0.37386 -0.37134 -0.35999 -0.35791 -0.35198 -0.34702 -0.34362 -0.33193 -0.32795 -0.32550 -0.27715 -0.25393 -0.24189 -0.24025 -0.23182 -0.23012 -0.22736 -0.22678 -0.22445 -0.21242 -0.19271 -0.10535 -0.08080 -0.06699 -0.06320 -0.05366 -0.01765 -0.00421 0.01354 0.01695 0.04586 0.05443 0.07023 0.07952 0.08133 0.08638 0.09048 0.09251 0.09586 0.10466 0.10827 0.11109 0.11965 0.12653 0.12917 0.13040 0.13502 0.14172 0.14758 0.15112 0.16069 0.16239 0.17072 0.17441 0.17979 0.18416 0.19048 0.19805 0.20097 0.20428 0.21559 0.22058 0.22345 0.22679 0.23271 0.24180 0.24483 0.25152 0.25777 0.26611 0.27147 0.28207 0.28651 0.29281 0.29604 0.30454 0.30717 0.31301 0.32048 0.32421 0.32819 0.33110 0.33386 0.34123 0.34326 0.34726 0.35441 0.35802 0.35956 0.36606 0.37446 0.38210 0.39218 0.39325 0.39800 0.40487 0.41232 0.42378 0.42684 0.43875 0.44349 0.45339 0.45942 0.47215 0.48331 0.48589 0.50543 0.51357 0.51990 0.54018 0.54293 0.55589 0.56824 0.57479 0.59443 0.59687 0.60020 0.61158 0.61718 0.63280 0.63924 0.64920 0.65204 0.66535 0.68658 0.69298 0.70387 0.70875 0.72546 0.74093 0.74131 0.78002 0.78420 0.79296 0.80374 0.81434 0.81684 0.82889 0.84413 0.85105 0.87542 0.88706 0.89659 0.90824 0.91192 0.92575 0.94338 0.96042 0.96803 0.97803 0.99988 1.00639 1.01302 1.02798 1.03336 1.04183 1.04691 1.06560 1.07870 1.08668 1.10022 1.11245 1.11990 1.13854 1.15746 1.16755 1.20803 1.22232 1.23366 1.24602 1.27664 1.32209 1.34186 1.36011 1.40086 1.40777 1.44466 1.45805 1.50863 1.51143 1.56835 5.06340 5.09677 5.11996 7.38513 22.30314 22.36748 22.44576 22.46780 22.51070 22.51551 22.52236 22.55434 22.57544 22.57938 22.61717 22.65173 22.66740 22.70885 22.72895 22.77152 31.44402 31.49123 31.50786 31.57173 41.42450 41.44703 191.63120 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 38 39 40 41 S O O N 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 H H H 0.917333 -0.548013 -0.554753 -0.258548 -0.095831 -0.037782 0.062515 0.351145 -0.077537 -0.501066 0.351978 -0.109118 -0.356161 -0.371018 -0.111645 -0.133787 -0.265210 -0.283501 -0.623323 -0.615942 -0.191412 -0.330975 -0.742695 0.238895 0.233354 0.292771 0.239924 0.296638 0.286835 0.290291 0.253631 0.189388 0.232481 0.233476 0.197609 0.225787 0.238136 0.252184 0.266756 0.293127 0.264065 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 23 S O O N N N N C C C C C C C C C C C C C C C C 0.917333 -0.548013 -0.554753 -0.258548 -0.095831 -0.037782 0.062515 0.351145 -0.077537 -0.028818 0.351978 -0.109118 -0.063390 -0.131094 -0.111645 0.162851 0.021625 0.006790 0.052177 0.040929 0.046724 -0.078792 0.081253 0.00000 -2.95968785e+00 2.32045467e+00 2.16328484e+00 4.04379343e+02 2.11114021e+01 2.38521579e+02 1.85235003e+00 1.82922785e+00 1.35945918e+02 -3.0966 0.0017 0.0022 0.0022 2.4313 7.5245 24.4755 34.2695 41.5162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3566 34.1871 41.5148 55.2310 68.6027 81.8393 87.4328 95.1759 131.1979 158.5478 162.5437 171.1015 182.2487 229.6200 230.5178 240.1441 246.6638 275.4131 284.2344 301.5724 322.7809 329.8641 336.9395 357.6087 381.6645 391.8128 412.9334 430.5045 432.2840 461.1417 518.4741 570.8738 577.2720 583.7552 600.4571 614.4755 641.3511 685.3044 687.2082 732.5856 743.5221 762.3372 785.3997 786.8676 804.4689 829.2655 846.0580 867.0573 877.3101 885.7535 915.1171 952.5104 964.5491 968.4170 974.5550 993.5654 996.9728 1006.0171 1007.9365 1020.6562 1033.1404 1039.5295 1054.6735 1091.3306 1105.6125 1110.6140 1134.2539 1139.3239 1167.1690 1173.6048 1182.2824 1223.4026 1253.3114 1265.5684 1292.1246 1300.8241 1337.3382 1352.6339 1368.7786 1369.8560 1389.5360 1396.8486 1407.7919 1417.4895 1419.3739 1421.2487 1441.2959 1460.0239 1461.2031 1471.0028 1474.1090 1474.9815 1482.7460 1488.1671 1489.5555 1532.9255 1584.1582 1596.5662 1600.2118 2866.1771 2876.5216 2910.4983 2967.4597 3023.9930 3029.2959 3033.2857 3082.8184 3091.1201 3145.3900 3146.9536 3148.9024 3167.2476 3171.5408 3174.1145 3179.1318 3183.2465 3195.5959 5.0664 5.4059 4.7665 3.9343 3.0278 4.9418 4.0785 4.6037 4.2259 1.7734 2.1726 5.0852 4.1470 2.5704 1.6761 2.8883 1.2768 4.2880 2.4950 5.6877 5.7796 4.0746 5.0371 2.5932 4.2635 4.1714 2.9485 7.6911 2.8108 3.8503 3.5830 5.8795 4.5168 6.4862 6.3099 6.9357 7.0099 6.2313 6.9619 4.5231 4.2475 4.7983 1.5671 8.9542 4.1801 5.4426 1.3646 1.6541 4.4061 3.0954 1.3810 1.3597 1.7098 1.4057 1.6508 1.6033 2.9563 1.8504 2.4596 2.6541 1.6935 2.8942 2.3814 1.2521 1.9657 1.5704 2.2439 1.6194 2.3670 2.5660 1.1332 2.7004 2.4802 1.5261 1.2695 1.1404 1.9624 1.8029 2.8874 1.7865 6.4531 3.3664 1.0528 3.7201 1.1665 1.0571 1.1761 1.1774 1.6486 1.2131 2.6923 1.2935 1.1351 1.0840 4.4315 7.7048 7.6256 6.3827 6.2141 1.0559 1.0556 1.0622 1.0941 1.0752 1.0246 1.0734 1.1009 1.1013 1.0887 1.0910 1.0897 1.0949 1.0915 1.0961 1.1070 1.1078 1.1002 0.0018 0.0037 0.0048 0.0071 0.0084 0.0195 0.0184 0.0246 0.0429 0.0263 0.0338 0.0877 0.0812 0.0798 0.0525 0.0981 0.0458 0.1916 0.1188 0.3048 0.3548 0.2612 0.3369 0.1954 0.3659 0.3773 0.2962 0.8398 0.3095 0.4824 0.5675 1.1289 0.8868 1.3023 1.3404 1.5429 1.6988 1.7242 1.9371 1.4302 1.3835 1.6430 0.5696 3.2665 1.5939 2.2052 0.5755 0.7327 1.9980 1.4308 0.6814 0.7268 0.9372 0.7767 0.9238 0.9325 1.7313 1.1034 1.4723 1.6290 1.0650 1.8427 1.5607 0.8786 1.4157 1.1413 1.7009 1.2385 1.8998 2.0823 0.9332 2.3813 2.2954 1.4401 1.2488 1.1370 2.0679 1.9435 3.1873 1.9752 7.3410 3.8701 1.2294 4.4040 1.3846 1.2581 1.4394 1.4788 2.0739 1.5465 3.4469 1.6580 1.4703 1.4145 5.7931 10.6673 11.2751 9.5858 9.3753 5.1109 5.1464 5.3014 5.6763 5.7931 5.5398 5.8189 6.1646 6.2002 6.3463 6.3658 6.3660 6.4713 6.4687 6.5066 6.5920 6.6138 6.6193 3.8096 0.7944 1.1318 0.8733 0.3569 3.6385 3.8285 5.6957 4.6273 0.4002 1.2703 1.9247 0.2160 1.0625 0.4679 0.2104 1.3788 6.8694 2.5487 2.6188 32.7847 2.9073 6.6129 2.4763 6.8972 4.5793 0.7752 54.9627 0.5544 0.5604 10.2130 5.9113 14.8840 59.6620 21.7292 0.2395 1.1648 5.8576 17.4860 2.0759 5.8537 21.2087 27.5750 100.4480 15.1915 1.3385 15.2407 26.2627 12.5667 32.3818 0.5294 0.6943 28.1358 64.5035 1.7333 2.5352 2.2493 48.5337 53.5059 11.7437 17.2812 9.5685 59.3739 3.6396 21.9111 1.5065 37.2848 4.0759 33.9619 13.9389 1.7676 14.7235 4.8019 7.7986 2.7578 4.2467 40.0737 21.1765 13.0659 3.6093 17.7707 19.5095 10.2367 0.9379 6.4545 16.4046 4.0710 21.4585 16.1406 1.4702 40.2687 7.6634 23.6667 12.6409 27.7209 6.0238 1.4039 48.1569 2.7734 61.8471 128.6894 85.5117 31.0294 36.5015 1.3791 30.2873 21.7656 39.9505 2.5428 15.0822 1.3333 9.7586 2.6786 0.7984 1.1634 1.4627 9.6288 16 8 8 7 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 1 1 1 0.00 0.00 0.00 0.00 -0.07 0.24 0.00 -0.14 -0.22 0.00 0.00 -0.02 0.02 0.00 0.10 -0.01 -0.01 -0.04 -0.02 0.01 -0.08 0.01 -0.02 -0.01 0.00 -0.02 -0.02 0.04 -0.03 0.04 0.00 -0.02 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.08 -0.01 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.09 -0.01 -0.03 -0.09 -0.02 0.05 0.09 0.04 -0.02 0.15 0.00 0.02 -0.05 -0.01 0.02 -0.08 -0.03 0.29 -0.05 0.07 -0.06 0.05 0.04 -0.05 0.01 0.01 0.00 0.14 -0.02 -0.06 -0.15 0.02 0.00 0.01 0.01 0.03 0.16 -0.02 -0.04 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