Gaussian 09 GINC-KIMIK2065 CBGUSER 000264771 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.6457999999998 0 1 AuxInfo=1/0/N:13,14,15,16,10,11,17,18,23,21,9,12,20,22,19,1,8,7,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39ClOONNN2N2N2C3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s12s13;s12s14;s2s10;s3s11;s5s7;s6s19;s5s6;s1s8s20;s7s8;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27483.inp" -scrdir="/scratch/" chk=000264771.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264771 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 23 22 17 37 18 38 9 10 11 12 19 21 20 21 19 23 22 23 13 14 17 24 25 18 26 27 15 16 15 28 16 29 30 31 32 33 34 35 20 22 36 39 1.7041 1.4422 0.9769 1.4315 0.9807 1.4136 1.4854 1.4921 1.4356 1.3995 1.4337 1.4 1.339 1.3731 1.3504 1.3459 1.3868 1.4186 1.4181 1.5374 1.1136 1.12 1.5381 1.1112 1.1212 1.4058 1.4069 1.3893 1.0887 1.3887 1.0887 1.0905 1.0947 1.1044 1.1044 1.1051 1.1072 1.4534 1.4142 1.0832 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 9 9 10 12 12 19 20 19 22 4 4 13 4 4 4 17 17 24 4 4 4 18 18 26 5 5 15 9 9 15 9 9 16 12 12 13 12 12 14 2 2 2 10 10 32 3 3 3 11 11 34 5 5 7 6 6 19 5 5 6 1 1 8 7 7 8 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 38 10 11 11 19 21 21 21 23 23 13 14 14 17 24 25 24 25 25 18 26 27 26 27 27 15 16 16 15 28 28 16 29 29 13 30 30 14 31 31 10 32 33 32 33 33 11 34 35 34 35 35 7 20 20 19 22 22 6 36 36 8 20 20 8 39 39 110.3844 109.8013 118.7422 118.9695 113.3825 127.6633 126.3752 105.9567 105.8805 114.268 118.67 120.5577 120.7982 118.4236 114.129 109.2979 107.8172 110.289 108.5108 106.4853 109.646 112.1224 109.7864 110.6043 109.3225 105.2519 119.556 120.2573 120.1866 120.8004 120.3154 118.8661 120.8243 120.5951 118.5771 119.8768 120.5818 119.5398 119.8739 120.2212 119.9017 104.323 109.1274 108.9305 112.796 111.5969 109.8523 110.802 109.183 102.8376 112.4671 111.1782 109.94 130.7807 105.6581 123.5605 109.8884 133.8851 116.2264 112.6146 121.6719 125.71 118.7603 120.6117 120.6279 126.644 117.7765 115.5794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 19 19 21 21 12 12 21 21 12 12 19 19 21 21 20 20 23 23 19 19 23 23 22 22 4 4 14 14 4 4 13 13 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 16 16 5 5 15 15 9 9 28 28 9 9 29 29 5 5 7 7 6 6 19 19 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 18 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 19 19 19 19 21 21 21 21 20 20 21 21 19 19 23 23 22 22 23 23 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 10 32 33 11 34 35 13 14 13 14 17 24 25 17 24 25 18 26 27 18 26 27 15 16 15 16 7 20 7 20 6 36 6 36 19 22 5 36 5 20 8 39 1 20 7 39 15 28 15 28 16 29 16 29 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 6 22 6 22 1 8 1 8 178.1126 -61.1037 58.8263 -65.4152 58.9873 175.707 20.7225 -164.7573 165.9069 -19.573 74.055 -49.9605 -165.3232 -72.9755 163.009 47.6463 94.9379 -28.3249 -144.9423 -118.1129 118.6243 2.0069 144.6028 -35.3017 -34.4897 145.6058 1.4904 -178.8358 -179.2696 0.4043 178.894 -1.751 -0.3588 178.9962 0.1261 -179.9432 0.1414 -179.1826 -179.7047 0.6722 -0.3454 179.753 -179.7717 0.1833 -0.075 179.8284 174.0477 -4.3895 -0.6004 -179.0376 -174.4989 4.8186 0.1358 179.4533 84.7015 -33.602 -157.8349 -151.8169 89.8796 -34.3533 -35.5328 -153.8363 81.9308 76.5518 -45.9601 -169.7395 -159.2952 78.1929 -45.5866 -43.8503 -166.3623 69.8583 178.6694 -1.7791 -1.426 178.1255 -179.1302 1.5148 0.9659 -178.3891 1.2458 -178.3104 179.7053 0.149 -0.3235 179.0336 -179.6545 -0.2975 -0.3428 179.7128 179.3608 -0.5836 0.1477 -179.8065 -179.925 0.1209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 12231 LenP2D= 38531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.41D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00257 0.00313 0.00672 0.00831 0.00948 0.01201 0.01274 0.01388 0.01535 0.01666 0.01736 0.01765 0.01776 0.01871 0.01970 0.01993 0.02011 0.02054 0.02056 0.02090 0.02141 0.02141 0.02145 0.02189 0.02388 0.02485 0.02759 0.04473 0.04611 0.04949 0.05378 0.05429 0.05605 0.05763 0.06122 0.09470 0.09569 0.10898 0.11713 0.12674 0.13221 0.13504 0.13960 0.15479 0.15913 0.15992 0.15997 0.16014 0.16034 0.16098 0.16619 0.20095 0.21680 0.22010 0.22274 0.22681 0.23014 0.23154 0.23627 0.24156 0.24598 0.24721 0.24887 0.24990 0.25010 0.25081 0.25368 0.25755 0.28144 0.29012 0.30015 0.31562 0.31906 0.32482 0.32676 0.32916 0.32932 0.33185 0.33243 0.33261 0.33554 0.34156 0.34275 0.34287 0.34760 0.34822 0.35079 0.35648 0.38874 0.39619 0.39806 0.40256 0.40311 0.41111 0.42170 0.42795 0.43204 0.43933 0.44926 0.45687 0.45854 0.46437 0.48114 0.49021 0.51115 0.51724 0.53034 0.54077 0.54744 0.57157 RFO step: Lambda=-8.32017482D-08. 1 2 0.00118749 0.00000083 0.00000065 0.00000003 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 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 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 3.42344 2.78119 1.86909 2.77709 1.87382 2.65176 2.78808 2.80122 2.71898 2.65089 2.66565 2.64922 2.53900 2.56776 2.57313 2.53648 2.59894 2.70841 2.70779 2.90707 2.09048 2.08626 2.91862 2.09360 2.08131 2.67284 2.67391 2.65507 2.06524 2.65225 2.06421 2.07063 2.06506 2.09587 2.10078 2.09642 2.08453 2.72646 2.66776 2.05477 2.06458 1.92102 1.88119 2.11060 2.11563 2.04017 2.23852 2.20267 1.84187 1.81451 1.97419 2.06645 2.12537 2.11973 2.03796 1.99550 1.92506 1.88746 1.90654 1.88053 1.86359 1.96567 1.93208 1.87278 1.92639 1.90437 1.85842 2.09554 2.11157 2.07605 2.11821 2.10751 2.05735 2.12441 2.10174 2.05703 2.10718 2.10145 2.07441 2.10220 2.09093 2.08976 1.85256 1.94050 1.93427 1.92897 1.90384 1.90318 1.94382 1.92843 1.83435 1.94434 1.91275 1.89640 2.25237 1.83908 2.19173 1.93459 2.34654 2.00205 1.99465 2.11979 2.16829 2.06181 2.10092 2.12046 2.21147 2.04370 2.02801 -3.02347 -0.92494 1.19482 -1.14770 1.02302 3.06567 0.10015 -3.05860 3.03984 -0.11891 1.37308 -0.78344 -2.81547 -1.57501 2.55166 0.51963 1.48650 -0.67951 -2.70072 -1.84919 2.26798 0.24677 2.59851 -0.55047 -0.52386 2.61034 0.02308 -3.11523 -3.13462 0.01026 3.11521 -0.05731 -0.01072 3.09995 0.00104 3.13973 0.00599 -3.10369 -3.13360 0.00410 -0.00420 3.13894 -3.14076 0.00061 0.00203 -3.14110 3.11903 -0.00549 -0.00617 -3.13070 -3.13856 0.00422 -0.01330 3.12948 1.21360 -0.89240 -2.98467 -2.90314 1.27404 -0.81822 -0.88491 -2.99092 1.20000 1.03092 -1.13081 3.05313 -3.08312 1.03834 -1.06090 -1.04673 3.07473 0.97548 3.10918 -0.05037 -0.02518 3.09846 -3.12844 0.03925 0.00584 -3.10965 0.02557 -3.09834 -3.13261 0.02666 0.01357 3.12908 -3.12919 -0.01368 -0.00737 3.13651 3.13736 -0.00195 0.00213 -3.13923 3.14074 -0.00062 0.00001 0.00005 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00010 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00006 0.00000 -0.00004 0.00007 -0.00007 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00007 -0.00007 -0.00005 -0.00004 0.00007 0.00015 -0.00015 0.00002 0.00002 -0.00006 -0.00002 0.00002 -0.00003 0.00008 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00007 -0.00005 0.00010 -0.00001 -0.00004 0.00008 -0.00002 -0.00008 0.00010 -0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00061 0.00073 0.00070 -0.00049 -0.00032 -0.00042 -0.00002 0.00017 -0.00028 -0.00009 0.00012 -0.00001 -0.00005 0.00036 0.00023 0.00019 -0.00011 -0.00010 -0.00016 -0.00037 -0.00035 -0.00041 0.00030 0.00028 0.00036 0.00034 -0.00006 -0.00002 -0.00011 -0.00007 0.00017 0.00000 0.00022 0.00005 0.00021 0.00017 -0.00026 -0.00009 0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00002 0.00001 0.00011 0.00006 -0.00007 -0.00012 -0.00009 -0.00012 0.00009 0.00006 0.00022 0.00013 0.00012 0.00026 0.00016 0.00015 0.00028 0.00018 0.00017 -0.00020 -0.00031 -0.00029 -0.00026 -0.00036 -0.00035 -0.00017 -0.00028 -0.00026 0.00003 0.00001 0.00006 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00005 0.00007 -0.00004 -0.00004 -0.00001 -0.00001 -0.00009 -0.00005 -0.00005 -0.00001 0.00000 0.00008 -0.00005 0.00004 0.00008 0.00012 -0.00007 0.00012 -0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00000 -0.00006 -0.00003 -0.00002 -0.00007 0.00000 -0.00005 0.00000 0.00001 -0.00004 0.00004 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00007 0.00004 -0.00007 0.00005 0.00006 -0.00001 0.00000 -0.00002 0.00006 0.00008 0.00001 -0.00015 0.00017 -0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00000 0.00006 0.00004 0.00010 -0.00006 -0.00009 0.00008 -0.00008 -0.00013 0.00012 0.00004 0.00028 -0.00016 -0.00017 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00006 -0.00003 0.00001 0.00008 -0.00026 0.00002 0.00007 -0.00004 0.00020 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00006 0.00006 -0.00014 0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00005 0.00200 0.00196 0.00200 -0.00007 -0.00030 -0.00022 0.00063 0.00052 0.00089 0.00077 -0.00038 -0.00037 -0.00029 -0.00059 -0.00058 -0.00051 -0.00035 -0.00072 -0.00060 -0.00012 -0.00048 -0.00037 0.00064 0.00063 0.00088 0.00087 -0.00005 -0.00015 -0.00025 -0.00035 0.00066 -0.00020 0.00085 0.00000 0.00069 0.00037 -0.00095 -0.00008 -0.00008 0.00004 -0.00004 0.00002 0.00023 -0.00006 0.00005 -0.00001 -0.00008 -0.00005 0.00003 0.00006 0.00010 0.00021 -0.00001 0.00010 -0.00009 -0.00006 -0.00014 0.00000 0.00003 -0.00005 -0.00010 -0.00006 -0.00014 0.00062 0.00082 0.00068 0.00090 0.00110 0.00096 0.00076 0.00096 0.00082 0.00001 0.00005 0.00001 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00008 -0.00007 -0.00011 -0.00001 0.00000 -0.00012 -0.00011 -0.00020 0.00004 -0.00030 -0.00005 0.00009 0.00039 -0.00024 0.00006 0.00010 0.00012 -0.00005 0.00011 -0.00005 0.00008 -0.00002 0.00001 0.00000 0.00005 -0.00001 0.00004 -0.00002 -0.00001 0.00005 0.00001 -0.00004 -0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00006 0.00004 0.00005 -0.00005 0.00000 -0.00001 0.00012 0.00008 -0.00003 -0.00007 0.00010 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00006 0.00001 0.00006 -0.00007 -0.00006 -0.00011 0.00006 0.00002 0.00029 -0.00020 -0.00008 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00001 0.00006 -0.00008 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00011 0.00007 0.00000 0.00004 -0.00018 0.00000 -0.00001 0.00006 0.00015 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00007 0.00006 -0.00015 -0.00002 0.00000 0.00002 0.00001 -0.00006 0.00006 0.00261 0.00269 0.00269 -0.00056 -0.00062 -0.00064 0.00061 0.00069 0.00061 0.00068 -0.00025 -0.00038 -0.00034 -0.00023 -0.00035 -0.00032 -0.00047 -0.00082 -0.00076 -0.00049 -0.00084 -0.00078 0.00094 0.00091 0.00124 0.00121 -0.00011 -0.00017 -0.00036 -0.00042 0.00082 -0.00020 0.00107 0.00004 0.00090 0.00054 -0.00122 -0.00016 -0.00004 0.00003 -0.00004 0.00003 0.00027 -0.00011 0.00008 0.00001 0.00004 0.00002 -0.00004 -0.00006 0.00001 0.00009 0.00008 0.00016 0.00013 0.00007 -0.00002 0.00026 0.00019 0.00010 0.00018 0.00011 0.00002 0.00042 0.00051 0.00039 0.00064 0.00073 0.00061 0.00059 0.00068 0.00056 0.00004 0.00006 0.00007 0.00009 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00005 -0.00004 -0.00013 -0.00012 -0.00029 -0.00001 -0.00035 -0.00006 0.00009 0.00047 -0.00028 0.00010 3.42353 2.78131 1.86905 2.77721 1.87378 2.65184 2.78806 2.80122 2.71898 2.65094 2.66564 2.64926 2.53899 2.56775 2.57318 2.53649 2.59890 2.70839 2.70779 2.90702 2.09049 2.08625 2.91865 2.09358 2.08130 2.67285 2.67394 2.65509 2.06523 2.65227 2.06420 2.07062 2.06505 2.09581 2.10078 2.09636 2.08457 2.72652 2.66772 2.05476 2.06457 1.92114 1.88128 2.11057 2.11556 2.04027 2.23853 2.20269 1.84184 1.81449 1.97420 2.06644 2.12532 2.11981 2.03794 1.99549 1.92513 1.88747 1.90660 1.88046 1.86353 1.96557 1.93214 1.87280 1.92669 1.90417 1.85834 2.09555 2.11160 2.07601 2.11823 2.10751 2.05732 2.12442 2.10178 2.05699 2.10720 2.10152 2.07433 2.10222 2.09090 2.08977 1.85253 1.94055 1.93415 1.92903 1.90384 1.90322 1.94364 1.92842 1.83434 1.94440 1.91290 1.89639 2.25240 1.83909 2.19170 1.93458 2.34654 2.00206 1.99472 2.11984 2.16814 2.06178 2.10092 2.12048 2.21148 2.04363 2.02807 -3.02086 -0.92225 1.19752 -1.14826 1.02240 3.06503 0.10076 -3.05791 3.04044 -0.11823 1.37282 -0.78382 -2.81581 -1.57524 2.55130 0.51931 1.48604 -0.68033 -2.70148 -1.84968 2.26714 0.24599 2.59945 -0.54957 -0.52262 2.61155 0.02297 -3.11540 -3.13498 0.00984 3.11604 -0.05751 -0.00965 3.09999 0.00194 3.14027 0.00477 -3.10385 -3.13363 0.00413 -0.00424 3.13897 -3.14049 0.00050 0.00211 -3.14109 3.11907 -0.00548 -0.00621 -3.13075 -3.13855 0.00432 -0.01322 3.12965 1.21373 -0.89234 -2.98469 -2.90288 1.27423 -0.81812 -0.88473 -2.99080 1.20003 1.03134 -1.13030 3.05352 -3.08247 1.03907 -1.06030 -1.04613 3.07541 0.97604 3.10922 -0.05031 -0.02511 3.09855 -3.12844 0.03924 0.00581 -3.10969 0.02553 -3.09840 -3.13263 0.02662 0.01352 3.12904 -3.12932 -0.01380 -0.00766 3.13650 3.13701 -0.00201 0.00222 -3.13875 3.14045 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.006612 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.087875e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 23 22 17 37 18 38 9 10 11 12 19 21 20 21 19 23 22 23 13 14 17 24 25 18 26 27 15 16 15 28 16 29 30 31 32 33 34 35 20 22 36 39 1.8116 1.4717 0.9891 1.4696 0.9916 1.4033 1.4754 1.4823 1.4388 1.4028 1.4106 1.4019 1.3436 1.3588 1.3616 1.3422 1.3753 1.4332 1.4329 1.5384 1.1062 1.104 1.5445 1.1079 1.1014 1.4144 1.415 1.405 1.0929 1.4035 1.0923 1.0957 1.0928 1.1091 1.1117 1.1094 1.1031 1.4428 1.4117 1.0873 1.0925 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 9 9 10 12 12 19 20 19 22 4 4 13 4 4 4 17 17 24 4 4 4 18 18 26 5 5 15 9 9 15 9 9 16 12 12 13 12 12 14 2 2 2 10 10 32 3 3 3 11 11 34 5 5 7 6 6 19 5 5 6 1 1 8 7 7 8 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 38 10 11 11 19 21 21 21 23 23 13 14 14 17 24 25 24 25 25 18 26 27 26 27 27 15 16 16 15 28 28 16 29 29 13 30 30 14 31 31 10 32 33 32 33 33 11 34 35 34 35 35 7 20 20 19 22 22 6 36 36 8 20 20 8 39 39 110.0664 107.7844 120.9287 121.2167 116.8931 128.258 126.2034 105.5316 103.964 113.1129 118.3991 121.7749 121.4518 116.7664 114.3335 110.298 108.1436 109.2366 107.7464 106.7761 112.6246 110.7001 107.3024 110.3742 109.1123 106.4797 120.0655 120.9842 118.949 121.3645 120.7514 117.8772 121.72 120.4208 117.8592 120.7327 120.4044 118.855 120.4472 119.8012 119.7347 106.1438 111.1827 110.8253 110.5218 109.0821 109.0442 111.3727 110.4907 105.1006 111.4024 109.5924 108.6558 129.0514 105.3716 125.5767 110.8437 134.447 114.7092 114.2853 121.4548 124.2341 118.1328 120.3737 121.4935 126.7081 117.0951 116.1967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 38 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 19 19 21 21 12 12 21 21 12 12 19 19 21 21 20 20 23 23 19 19 23 23 22 22 4 4 14 14 4 4 13 13 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 16 16 5 5 15 15 9 9 28 28 9 9 29 29 5 5 7 7 6 6 19 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 17 17 17 18 18 18 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 19 19 19 19 21 21 21 21 20 20 21 21 19 19 23 23 22 22 23 23 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 10 32 33 11 34 35 13 14 13 14 17 24 25 17 24 25 18 26 27 18 26 27 15 16 15 16 7 20 7 20 6 36 6 36 19 22 5 36 5 20 8 39 1 20 7 39 15 28 15 28 16 29 16 29 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 6 22 6 22 1 8 1 -173.2321 -52.9952 68.4583 -65.7584 58.6146 175.6498 5.7382 -175.2446 174.1698 -6.813 78.6714 -44.8878 -161.3143 -90.2416 146.1991 29.7726 85.1703 -38.9332 -154.7399 -105.9508 129.9458 14.1391 148.8836 -31.5397 -30.0151 149.5616 1.3221 -178.4897 -179.6002 0.5879 178.4885 -3.2836 -0.6139 177.614 0.0596 179.8931 0.3431 -177.8284 -179.5419 0.2351 -0.2407 179.8481 -179.9521 0.0348 0.1165 -179.9716 178.7075 -0.3148 -0.3535 -179.3757 -179.8263 0.242 -0.7621 179.3062 69.5341 -51.131 -171.009 -166.3377 72.9972 -46.8808 -50.7018 -171.3669 68.7552 59.0673 -64.7905 174.9315 -176.6495 59.4926 -60.7854 -59.973 176.1691 55.8912 178.1427 -2.886 -1.4425 177.5288 -179.2467 2.2487 0.3346 -178.17 1.4651 -177.5219 -179.4855 1.5275 0.7773 179.2829 -179.2893 -0.7837 -0.4221 179.7087 179.7575 -0.1116 0.1222 -179.8644 179.9509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22401 0.97478 1.00915 1.09988 0.89492 1.78715 1.80020 1.80118 0.22786 0.22667 0.22734 0.73305 0.90044 0.90434 0.58484 0.84470 0.92697 1.13230 0.85955 0.94160 0.90668 1.15234 1.17007 1.13675 0.38930 0.42974 0.33734 1.13230 0.85953 0.94505 0.89020 1.16510 1.24936 1.04464 0.42610 0.45793 0.25443 1.15923 0.83099 0.81597 0.76389 0.92767 1.02522 1.10332 0.03175 0.21534 0.29511 1.15922 0.83096 0.82885 0.74164 0.98864 0.97733 1.11507 0.11398 0.08399 0.43427 1.15982 0.83025 0.89146 0.76411 1.01136 1.02587 0.86817 0.04284 0.14659 0.28463 1.15974 0.83033 0.88772 0.73253 1.10509 0.96655 0.86081 0.15701 0.01307 0.29441 1.15975 0.83034 0.88788 0.72862 1.08758 0.98323 0.85830 0.15079 -0.02376 0.29067 1.17440 0.81404 0.76777 0.32102 0.84258 0.89063 0.84433 -0.10208 -0.06004 0.04780 1.17433 0.81417 0.73284 0.65097 0.89542 0.83923 0.89689 0.18566 0.11289 0.14733 1.17432 0.81417 0.73297 0.65412 0.93778 0.84463 0.85537 0.24700 0.04692 0.13613 1.17427 0.81414 0.75704 0.31604 0.78590 0.92921 0.89559 -0.08945 -0.07313 0.01752 1.17427 0.81405 0.74512 0.53321 0.92748 0.88288 0.84336 0.08288 0.15337 0.21258 1.17428 0.81403 0.74658 0.53721 0.92108 0.88833 0.84304 0.03545 0.19271 0.21231 1.17433 0.81400 0.74874 0.56156 0.93130 0.87960 0.82816 0.09482 0.19803 0.19280 1.17434 0.81396 0.75177 0.56438 0.94127 0.87446 0.81651 0.09339 0.14930 0.20459 1.17440 0.81426 0.74969 0.59471 0.82447 0.90489 0.86405 0.11418 0.13517 0.12732 1.17440 0.81424 0.74681 0.59072 0.84511 0.91212 0.83792 0.13530 0.11879 0.15308 1.17429 0.81411 0.76573 0.28835 0.86673 0.87999 0.83412 0.07850 -0.01224 0.20882 1.17427 0.81399 0.75823 0.35237 0.91599 0.85586 0.84598 -0.11123 0.06749 0.22872 1.17445 0.81415 0.78262 0.45094 0.87147 0.87126 0.81123 0.11470 0.11919 0.21249 1.17434 0.81403 0.75819 0.62207 0.86860 0.90702 0.81051 0.06557 0.07024 0.23061 1.17447 0.81421 0.78317 0.48264 0.82907 0.96368 0.75851 0.19939 0.14778 0.20611 0.51373 0.27546 0.50420 0.23800 0.51237 0.28148 0.49850 0.19482 0.51965 0.25205 0.51842 0.23258 0.51722 0.23564 0.50981 0.21423 0.51589 0.25888 0.51820 0.27945 0.51715 0.26870 0.51508 0.27098 0.51235 0.21046 0.49496 0.15437 0.49297 0.16616 0.50898 0.24083 -6.5583 -3.9913 0.7391 7.7129 -177.7838 -138.3529 -134.9611 24.1295 -4.3169 3.7746 -27.4179 12.0130 15.4048 24.1295 -4.3169 3.7746 -261.7405 -23.6312 2.1450 -61.7372 -128.1265 28.5574 -70.3733 -1.8065 16.7525 0.8965 -16505.3262 -1857.1923 -375.5514 888.2592 -205.8532 462.2266 8.3269 2.1461 -47.4261 -2921.2918 -2287.3262 -349.2756 -49.2206 -107.6194 80.5540 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 0 317.6457999999998 AuxInfo=1/0/N:13,14,15,16,10,11,17,18,23,21,9,12,20,22,19,1,8,7,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39ClOONNN2N2N2C3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s12s13;s12s14;s2s10;s3s11;s5s7;s6s19;s5s6;s1s8s20;s7s8;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.838715 0.000000 12.495528 4.899998 0.000000 10.734015 3.001225 2.973869 0.000000 5.061720 7.836048 7.794897 5.715853 0.000000 3.356821 9.760843 10.067487 7.904004 2.313866 0.000000 4.639883 9.261571 8.109180 6.759683 2.493178 3.646696 0.000000 2.715999 11.571103 10.515226 9.162553 4.100665 3.765509 2.446274 0.000000 9.336807 3.975364 3.943775 1.403253 4.312605 6.511088 5.473803 7.837930 0.000000 11.646630 2.406575 3.437219 1.475389 6.597951 8.633233 7.938077 10.282259 2.504812 0.000000 11.493193 3.189900 2.489849 1.482339 6.606081 8.863770 7.254730 9.692038 2.514474 2.520438 0.000000 6.480114 6.492056 6.438481 4.277174 1.438820 3.688330 3.150766 5.241898 2.873963 5.195626 5.199888 0.000000 8.777078 4.521181 4.998798 2.478180 3.762479 5.730882 5.450448 7.630927 1.433229 2.919303 3.837670 2.450652 0.000000 8.571920 4.976018 4.406574 2.473993 3.766887 6.056959 4.418509 6.830907 1.432901 3.826611 2.923274 2.446367 2.440720 0.000000 7.413628 5.781643 6.132353 3.762168 2.471814 4.338429 4.460139 6.450054 2.474743 4.324009 4.988046 1.414409 1.405004 2.810958 0.000000 7.174269 6.135197 5.670253 3.760868 2.483649 4.761450 3.131662 5.490934 2.477455 4.981197 4.325512 1.414974 2.817638 1.403511 2.437239 0.000000 12.007550 1.471742 4.818857 2.532535 6.988122 8.840939 8.615859 10.878217 3.280628 1.538355 3.384557 5.663982 3.437932 4.544926 4.725922 5.576293 0.000000 11.750900 4.592578 1.469575 2.518761 7.077735 9.388482 7.281245 9.710626 3.323481 3.510480 1.544468 5.732257 4.636245 3.432052 5.668944 4.743453 4.696440 0.000000 4.104581 8.982484 8.438449 6.685723 1.402791 2.342296 1.358802 2.721090 5.306828 7.706878 7.402583 2.556869 4.967803 4.486145 3.757256 3.102207 8.215548 7.664804 0.000000 2.803778 10.069288 9.811556 7.935928 2.263280 1.401906 2.491810 2.402989 6.536532 8.851248 8.735903 3.676421 6.001198 5.827032 4.664426 4.443447 9.238656 9.069953 1.442782 0.000000 4.637187 8.439533 8.924516 6.637080 1.410602 1.343582 3.574964 4.497345 5.259960 7.316205 7.656923 2.541178 4.424270 4.946314 3.043857 3.761736 7.499081 8.270231 2.239941 2.163242 0.000000 1.811605 11.327772 10.746996 9.089031 3.567403 2.594226 2.829001 1.342250 7.707786 10.085403 9.780867 4.911122 7.284768 6.861874 5.984707 5.469257 10.545599 9.977897 2.403619 1.411718 3.565594 0.000000 4.000876 10.601399 9.267884 8.086370 3.632606 4.111641 1.361642 1.375301 6.822090 9.283197 8.512468 4.481542 6.799423 5.726665 5.767216 4.466404 9.976378 8.439032 2.270018 2.733849 4.442211 2.334318 0.000000 11.365815 3.362233 3.807320 2.129063 6.397528 8.332636 7.842865 10.113379 2.722884 1.106235 3.391605 5.062716 2.667519 4.123822 4.006592 5.095503 2.170637 4.119962 7.532874 8.609188 7.031062 9.857609 9.175763 0.000000 12.618590 2.537366 2.935210 2.100007 7.584282 9.669916 8.751219 11.135998 3.375764 1.104003 2.576649 6.165231 3.954629 4.565718 5.355595 5.822290 2.149578 3.311275 8.628450 9.823460 8.365453 11.017681 10.074459 1.774143 0.000000 11.128415 3.478635 3.445153 2.141435 6.362164 8.588372 6.916268 9.312118 2.710292 3.318862 1.107885 5.028337 4.084127 2.683807 5.048954 3.999791 3.855851 2.191854 7.093544 8.416885 7.427921 9.423073 8.141488 4.213917 3.545572 0.000000 12.496116 2.564196 2.736282 2.093204 7.554826 9.770025 8.327577 10.758603 3.356449 2.508091 1.101382 6.136709 4.530779 3.950351 5.785395 5.341890 3.117192 2.170793 8.421468 9.723801 8.525398 10.807447 9.594952 3.528772 2.224673 1.769954 0.000000 9.521751 4.285850 5.181446 2.742729 4.616446 6.376305 6.443075 8.546259 2.202343 2.587581 4.216466 3.423978 1.092878 3.446381 2.145775 3.909909 2.971818 5.072744 5.877355 6.799436 5.063389 8.118252 7.775230 2.055842 3.623479 4.640895 4.699399 0.000000 9.184973 5.105358 4.100238 2.730144 4.625865 6.898973 4.826451 7.236132 2.198061 4.198113 2.580880 3.420328 3.443829 1.092332 3.902729 2.143797 4.962873 2.877136 5.139935 6.526144 5.868674 7.432709 6.034601 4.681147 4.733813 2.126559 3.635162 4.373698 0.000000 7.227520 6.411348 6.977609 4.634348 2.707043 4.038803 4.935804 6.634688 3.456376 4.943216 5.953662 2.184008 2.158835 3.906112 1.095728 3.436153 5.219603 6.646234 4.017664 4.628452 2.785878 5.987653 6.146600 4.448623 5.986582 6.074547 6.680622 2.444946 4.997806 0.000000 6.772604 6.973936 6.251520 4.636587 2.714150 4.801933 2.517225 4.849430 3.461650 5.948415 4.949569 2.175612 3.910302 2.164587 3.429434 1.092784 6.548192 5.203792 2.839598 4.211350 4.046630 5.022037 3.740735 6.124536 6.724000 4.472772 5.991153 5.002534 2.456054 4.343742 0.000000 11.151128 2.139096 5.467507 2.749591 6.202235 7.937935 8.001819 10.173056 3.013280 2.189258 3.763687 4.962604 2.913179 4.196956 4.024348 5.022707 1.109087 5.147901 7.481727 8.417937 6.601014 9.754033 9.356313 2.605170 3.077052 4.000411 3.740532 2.531492 4.768598 4.468032 6.004475 0.000000 12.676992 2.136633 5.429539 3.464045 7.711833 9.441248 9.464872 11.678977 4.193600 2.172684 4.352342 6.439202 4.101588 5.534639 5.347524 6.505545 1.111683 5.545047 8.988471 9.939924 8.100264 11.278202 10.825752 2.414650 2.533522 4.920708 3.979159 3.378249 6.009691 5.659184 7.517914 1.808462 0.000000 10.872117 5.359062 2.128796 2.843095 6.386374 8.694152 6.332300 8.736178 3.174228 4.060247 2.206036 5.129549 4.459919 2.919330 5.271756 4.065335 5.291024 1.109379 6.828420 8.255918 7.659242 9.080661 7.439299 4.500907 4.084695 2.551196 3.103305 5.075563 2.313913 6.277331 4.404772 5.560954 6.181007 0.000000 12.508297 5.036337 2.054525 3.458054 7.946536 10.257811 7.969711 10.368256 4.299692 4.373706 2.178247 6.635453 5.662385 4.248639 6.672676 5.530827 5.413339 1.103086 8.453052 9.874513 9.170570 10.718915 9.061411 5.088526 4.026162 2.528906 2.474991 6.111281 3.491193 7.677792 5.848459 5.918342 6.262732 1.797338 0.000000 5.505753 7.983927 8.968391 6.480828 2.184686 2.152040 4.573090 5.578990 5.176733 6.970276 7.609866 2.838091 4.158571 5.128650 2.865865 4.145357 6.980846 8.377628 3.275939 3.219286 1.087337 4.601363 5.511784 6.653843 8.053978 7.430960 8.380899 4.615020 6.121848 2.366088 4.635678 6.027138 7.486815 7.893195 9.309380 0.000000 13.127162 0.989081 5.876007 3.853896 8.210031 10.007450 9.753965 11.994765 4.656261 3.284150 4.043158 6.938438 5.075836 5.591836 6.232110 6.647619 2.035488 5.495166 9.393077 10.402300 8.698804 11.682851 11.085917 4.148304 3.489676 4.148728 3.433271 4.818228 5.747755 6.794036 7.463128 2.380839 2.470171 6.231516 5.882212 8.168920 0.000000 11.948200 4.881328 0.991585 2.653464 7.230119 9.452516 7.699912 10.080852 3.479780 3.000756 2.701582 5.886987 4.333241 4.120628 5.454868 5.299076 4.502722 2.008248 7.931461 9.260205 8.301346 10.236566 8.886980 3.115015 2.672236 3.709075 3.084833 4.441765 4.057086 6.222313 5.986628 5.087039 5.045933 2.370319 2.876438 8.313819 5.864899 0.000000 4.815489 11.038350 9.313372 8.439748 4.560504 5.203593 2.098293 2.100404 7.267681 9.709077 8.709393 5.216401 7.417309 6.083266 6.514268 4.958059 10.496632 8.469404 3.265522 3.825734 5.483572 3.301517 1.092530 9.651086 10.417930 8.327682 9.802707 8.419822 6.217587 6.989895 4.122097 9.955361 11.383487 7.420024 8.996286 6.538401 11.568974 9.012069 0.000000 0.6372648 0.0839133 0.0766526 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 12221 LenP2D= 38465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.33D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1463.70837579222 -1463.61396959695 0.094406195263 -1463.95602804791 -0.342058450958 -1463.98960936412 -0.033581316211 -1464.02164601758 -0.032036653458 -1464.03215283966 -0.010506822083 -1464.03294366468 -0.000790825015 -1464.03306955075 -0.000125886073 -1464.03308943730 -0.000019886554 -1464.03324650872 -0.000157071418 -1464.03324957261 -0.000003063883 -1464.03324820403 0.000001368574 -1464.03325009922 -0.000001895186 -1464.03325013907 -0.000000039848 -1464.03325014019 -0.000000001122 -1464.03325014045 -0.000000000260 -1464.03325014048 -0.000000000031 -1464.03325014043 0.000000000052 -1464.03325014 18 1.458575116774e+03 -7.286239505907e+03 2.437253583647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. -2.58024749e+00 -1.57030928e+00 2.90776824e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 7 7 7 7 7 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 0.042583444 -0.020984429 -0.000030292 -0.015788527 0.011955281 0.008246952 -0.020262201 0.006363496 -0.013872498 -0.010672002 -0.010643208 0.012231962 0.004446695 -0.005818591 -0.000193894 0.005262310 -0.007171201 -0.000448371 -0.013497697 -0.010279806 -0.000774489 -0.005698956 0.009365862 0.000283228 -0.013861936 0.005961215 -0.007068095 0.004631905 0.001820082 -0.014421285 -0.001930261 0.005677104 0.003473509 0.010796777 -0.000899892 -0.000053642 -0.006179493 -0.003240526 -0.001884796 -0.005311156 0.004871748 0.002216681 0.006211632 -0.003742799 0.000351615 0.009485510 0.002444499 0.005074376 -0.000151704 -0.001623543 -0.004226805 0.001500455 0.005052154 0.014100521 0.016526632 0.005591826 0.001677431 -0.017140567 0.000853166 -0.000206821 0.000692703 0.021601339 -0.000552682 -0.039760899 0.016515459 0.000013354 0.012571624 -0.000054576 0.000037561 -0.003518500 0.003082145 0.004792104 0.007300701 -0.006610208 0.004128005 0.001394915 -0.001736450 -0.002384899 0.011183967 0.003394182 -0.005389743 0.000470425 -0.002017624 -0.001262262 -0.000504943 0.001973449 0.000407723 0.001820398 -0.001975129 -0.001973575 0.000003325 -0.001245549 -0.000997851 0.007281238 -0.001465107 -0.004752557 0.003477045 -0.003657214 -0.005615400 0.005489629 -0.000905915 0.004641783 0.005053971 -0.002274455 0.001922407 -0.001363376 -0.002343257 0.000692727 -0.003993804 -0.005640009 0.008771927 0.002339442 -0.004946910 -0.006723865 -0.000888722 -0.007246609 -0.000230044 0.042583444 0.008965760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1464.04969230588 -1464.04972090847 -0.000028602591 -1464.04972070156 0.000000206916 -1464.04972126925 -0.000000567689 -1464.04972130993 -0.000000040682 -1464.04972132061 -0.000000010680 -1464.04972132126 -0.000000000645 -1464.04972132140 -0.000000000146 -1464.04972132143 -0.000000000026 -1464.04972132 9 1.458148829869e+03 -7.270101304129e+03 2.429387247164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706832 -18.780083 -18.765227 -14.093788 -14.039872 -14.031561 -14.025326 -14.021358 -10.014816 -10.000305 -9.988827 -9.983856 -9.968023 -9.967344 -9.965940 -9.964333 -9.953452 -9.951838 -9.940243 -9.930703 -9.923247 -9.922680 -9.918775 -9.185649 -7.011561 -6.998270 -6.996664 -0.978715 -0.946607 -0.933257 -0.925802 -0.882723 -0.865752 -0.840667 -0.784980 -0.775451 -0.722913 -0.716674 -0.706247 -0.694336 -0.663046 -0.626063 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0.355483 0.358173 0.366187 0.369395 0.379471 0.385766 0.394273 0.396151 0.399288 0.403389 0.411940 0.420722 0.424412 0.433394 0.442346 0.447366 0.450168 0.454952 0.467657 0.471125 0.490593 0.496800 0.509782 0.519797 0.544914 0.546078 0.555960 0.568465 0.579638 0.593476 0.598468 0.604604 0.619366 0.623465 0.637624 0.639163 0.641825 0.652396 0.667757 0.673543 0.683843 0.700274 0.710757 0.716695 0.728926 0.743465 0.762323 0.770760 0.784179 0.791147 0.818014 0.824338 0.832602 0.848483 0.856755 0.864769 0.873164 0.883913 0.899857 0.906357 0.919544 0.926449 0.944035 0.959420 0.974450 0.983803 0.991316 1.007614 1.030663 1.036835 1.047217 1.056057 1.082993 1.098236 1.103965 1.112778 1.122943 1.128591 1.139547 1.168907 1.181894 1.193546 1.201654 1.225493 1.263544 1.311193 1.360384 1.386334 1.401600 1.426509 1.438014 1.487004 1.487287 1.568212 1.632500 1.633931 5.875128 5.899004 5.910167 8.835987 22.280232 22.349487 22.444086 22.468328 22.476172 22.483169 22.534989 22.559432 22.566454 22.581067 22.615527 22.626286 22.674637 22.724866 22.772656 31.464091 31.491084 31.505227 31.535171 31.554762 41.453445 41.470097 217.740265 137.016825 29.119216 29.119159 22.044501 22.047104 22.045640 22.045498 22.046745 15.956159 15.953132 15.954746 15.956065 15.957047 15.959969 15.951767 15.956144 15.957452 15.959616 15.957515 15.954217 15.953850 15.954399 15.954138 21.398371 20.478940 20.497085 20.498876 1.791635 2.522168 2.502859 1.866480 1.879589 2.024849 2.100514 1.646067 2.651431 1.910390 1.632590 1.753973 1.646001 1.713014 1.783813 1.768686 1.671444 1.594267 1.637772 1.657309 1.696646 1.301657 1.481737 1.607778 1.538544 1.556606 1.329336 1.458668 1.169673 1.415806 1.367449 1.485510 1.358653 1.386749 1.401521 1.348717 1.812439 1.323838 1.441924 1.506476 1.390503 1.268088 1.291776 1.329056 1.456784 1.487028 1.856441 1.722309 1.992687 2.010819 1.905846 2.427313 1.590606 1.789275 1.384737 2.117485 1.764542 2.169290 2.013618 1.667460 1.793001 1.825343 1.384855 1.790137 2.611906 2.184340 1.463061 1.438661 1.384520 1.731295 2.016989 1.668690 1.451196 1.786566 1.606523 1.504115 1.399031 1.347555 1.566822 1.645852 1.688863 1.684591 1.613458 1.873917 1.569398 1.373325 1.718453 1.628930 1.411290 1.477296 1.531903 1.539725 1.479480 1.364717 1.727373 1.630135 1.250421 1.586607 1.830230 1.598005 1.547551 1.326518 1.374258 1.548687 1.568674 1.440892 1.490572 1.581177 1.613198 1.848924 1.460301 1.816786 1.787946 1.832649 1.798640 1.532417 1.711571 1.989849 1.935091 1.870481 2.018282 1.806261 1.743603 2.185466 2.304521 1.978243 2.096694 2.209596 2.030897 1.863251 2.245397 2.471797 2.033191 1.972226 2.267142 2.198662 2.559676 1.663522 2.061416 1.893776 2.655612 2.268073 1.988642 2.211253 2.361996 3.261293 2.403707 2.201541 2.544083 2.229395 3.247482 2.318280 2.534079 2.428171 2.379701 2.465108 2.241602 2.227671 2.549300 2.409671 2.457988 2.424794 2.301109 2.738047 2.599620 2.296386 2.566758 2.268166 2.475005 2.734398 2.723715 2.581040 2.573453 2.937581 2.623198 2.837180 2.908962 2.756430 2.943901 2.814019 2.730896 2.556614 2.810266 2.789124 2.849808 2.760967 2.791799 2.730087 3.020631 2.880432 2.863301 2.658471 2.983682 2.944261 2.752800 2.758587 2.914331 3.326262 2.754406 3.024015 2.765226 2.628300 2.801552 2.717790 2.850929 2.904627 3.017494 3.747624 4.133661 3.854162 3.019910 3.375508 3.965211 4.201465 4.715205 4.608643 16.517228 16.514622 16.580379 34.871183 57.409069 57.409061 57.400028 57.407774 57.398592 57.406422 57.402455 57.407989 57.401529 57.388767 57.390814 57.386072 57.392436 57.400738 57.384024 80.072198 80.071504 80.069013 80.068537 80.069051 105.853066 105.852407 561.958042 1.458148829869D+03 PT5453.500S Tue Mar 6 00:01:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N N N 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 0.088703 -0.455679 -0.424652 -0.168492 -0.273939 -0.025101 -0.007263 0.046596 0.459546 -0.449716 -0.443399 0.472873 -0.369206 -0.365016 -0.423328 -0.383965 -0.303137 -0.328487 0.101601 0.098337 -0.222485 -0.321176 -0.359046 0.210812 0.257804 0.206148 0.306679 0.228302 0.249003 0.247143 0.275964 0.225226 0.202347 0.214146 0.213937 0.277186 0.350679 0.340872 0.250183 0.00000 -14.03156 -14.02533 -14.02136 -10.01482 -10.00030 -9.98883 -9.98386 -9.96802 -9.96734 -9.96594 -9.96433 -9.95345 -9.95184 -9.94024 -9.93070 -9.92325 -9.92268 -9.91878 -9.18565 -7.01156 -6.99827 -6.99666 -0.97871 -0.94661 -0.93326 -0.92580 -0.88272 -0.86575 -0.84067 -0.78498 -0.77545 -0.72291 -0.71667 -0.70625 -0.69434 -0.66305 -0.62606 -0.61695 -0.60788 -0.59207 -0.56555 -0.55779 -0.53572 -0.52421 -0.49809 -0.49537 -0.47819 -0.47010 -0.46505 -0.45484 -0.44406 -0.43452 -0.42782 -0.42208 -0.40965 -0.40799 -0.40054 -0.39312 -0.38734 -0.38208 -0.37730 -0.37420 -0.36643 -0.35191 -0.34919 -0.34406 -0.33522 -0.32034 -0.30509 -0.29682 -0.28316 -0.27843 -0.27321 -0.26944 -0.25564 -0.24813 -0.24617 -0.24006 -0.23797 -0.22675 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74386 1.22398 0.97508 1.00956 1.09841 0.90581 1.78577 1.79982 1.80140 0.22858 0.22722 0.22772 0.70766 0.88945 0.90255 0.62601 0.87631 0.95164 1.13235 0.85952 0.94343 0.91833 1.25112 1.13905 1.04673 0.47295 0.41297 0.28129 1.13237 0.85948 0.94828 0.90679 1.18574 1.24135 1.00397 0.44879 0.45604 0.25868 1.15911 0.83115 0.80708 0.73518 0.93622 1.02603 1.12362 0.02970 0.21484 0.30050 1.15920 0.83097 0.83006 0.73080 0.98942 0.98424 1.11480 0.11688 0.07394 0.42983 1.15987 0.83019 0.89569 0.77550 1.00128 1.01887 0.87255 0.03817 0.14500 0.28422 1.15976 0.83029 0.88976 0.73890 1.10033 0.96832 0.86038 0.16355 0.00980 0.29183 1.15973 0.83036 0.88782 0.72303 1.08667 0.98955 0.86132 0.14244 -0.03114 0.28864 1.17441 0.81408 0.76625 0.32652 0.83987 0.89241 0.83602 -0.09797 -0.07270 0.07448 1.17430 0.81420 0.73355 0.63908 0.89513 0.85449 0.89600 0.18600 0.10233 0.15245 1.17431 0.81421 0.73566 0.63351 0.93898 0.82702 0.87577 0.23060 0.05572 0.14248 1.17428 0.81417 0.75542 0.32192 0.78131 0.92946 0.89355 -0.08885 -0.08334 0.03663 1.17430 0.81408 0.74377 0.54287 0.91967 0.87855 0.84074 0.07793 0.15616 0.22201 1.17430 0.81406 0.74519 0.54652 0.91253 0.88965 0.83599 0.03557 0.18111 0.22124 1.17435 0.81401 0.74763 0.57515 0.92394 0.87853 0.82248 0.08690 0.19085 0.19918 1.17436 0.81398 0.75154 0.57338 0.93671 0.87742 0.80738 0.09102 0.14805 0.20726 1.17443 0.81426 0.74585 0.60918 0.88262 0.90136 0.79321 0.16174 0.13316 0.08563 1.17442 0.81425 0.74484 0.60337 0.90764 0.91221 0.76137 0.18366 0.12076 0.09427 1.17428 0.81407 0.76821 0.27179 0.86680 0.88476 0.83998 0.08683 -0.01711 0.20841 1.17427 0.81398 0.75965 0.34372 0.91477 0.86328 0.84505 -0.13640 0.06625 0.22729 1.17442 0.81414 0.78201 0.44726 0.87844 0.87823 0.80732 0.11343 0.12292 0.20822 1.17444 0.81403 0.74995 0.68445 0.83536 0.89583 0.79767 0.06000 0.07376 0.22333 1.17446 0.81421 0.78395 0.47630 0.82745 0.96778 0.76251 0.19543 0.15326 0.20570 0.51462 0.27436 0.51028 0.22048 0.51263 0.27547 0.51061 0.20812 0.51821 0.25105 0.51758 0.24598 0.51545 0.24480 0.51011 0.21104 0.51436 0.26441 0.51378 0.28613 0.51583 0.27456 0.51502 0.26206 0.51162 0.21398 0.48876 0.15777 0.48847 0.16329 0.51366 0.23077 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 Cl O O N N N N N 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 0.019158 -0.457742 -0.441498 -0.163436 -0.260139 -0.021333 -0.012909 0.061583 0.446621 -0.447529 -0.428265 0.465453 -0.370073 -0.356166 -0.413018 -0.381103 -0.301442 -0.316786 0.101979 0.128136 -0.226386 -0.308823 -0.361036 0.211022 0.269233 0.211897 0.281271 0.230739 0.236443 0.239758 0.278854 0.221224 0.200098 0.209609 0.222926 0.274403 0.353471 0.348242 0.255567 0.00000 -2.87641652e+00 -1.25017926e+00 3.28868014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3111 -3.1776 0.8359 8.0155 -181.5631 -135.5649 -137.0986 22.5922 -4.6796 5.7483 -30.1542 15.8439 14.3103 22.5922 -4.6796 5.7483 -315.4469 -15.9339 4.1095 -78.1869 -95.9796 38.6490 -59.3502 -5.8140 25.9793 -15.0974 -16734.8074 -1838.1245 -400.8924 730.6117 -184.9180 396.1581 21.3732 25.5316 -42.7348 -2825.0451 -2387.8160 -366.6907 44.2785 -129.4347 102.9112 0 -1464.0497213 5.388E-9 2.436E-5 -22.4189038,11.7795639,10.6393399,16.7967287,-3.4792018,4.2737396 C01 [X(C15H16Cl1N5O2)] -2.8764165 -1.2501793 0.328868 @ 0.000002853 -0.000004710 0.000008611 -0.000042094 -0.000030759 0.000057753 -0.000008867 -0.000039555 -0.000066877 -0.000053079 -0.000007110 -0.000016971 0.000015048 -0.000017522 0.000042730 -0.000024002 0.000010953 0.000088110 0.000003135 -0.000018628 -0.000001893 -0.000034303 -0.000001643 0.000010733 0.000029001 0.000024834 -0.000000678 -0.000006363 -0.000023813 0.000036549 0.000055541 -0.000007352 -0.000021625 0.000011915 0.000017460 0.000008694 -0.000006911 -0.000006717 -0.000008715 -0.000028514 0.000013687 0.000011788 0.000007490 -0.000014149 -0.000006334 0.000012996 -0.000000564 0.000003448 0.000059658 0.000004493 -0.000036380 0.000034394 0.000027488 0.000030787 -0.000048678 0.000034682 0.000003266 0.000025363 -0.000041195 -0.000039071 0.000020829 0.000031871 -0.000076015 0.000015449 0.000030452 -0.000020222 0.000028970 0.000005496 -0.000001774 -0.000011763 -0.000015709 -0.000010967 0.000020888 -0.000008157 -0.000001440 -0.000030731 -0.000025938 0.000014340 0.000003329 0.000010458 0.000005935 0.000003667 0.000003524 0.000003661 -0.000000134 -0.000005546 0.000002436 0.000004735 -0.000002577 0.000008186 -0.000000904 -0.000000716 -0.000003847 -0.000014478 0.000014246 -0.000005046 -0.000011091 0.000000870 -0.000010497 -0.000022668 -0.000014549 -0.000001644 -0.000003353 0.000015154 -0.000007540 0.000008276 -0.000005595 0.000002995 0.000009973 0.000035376 -0.000010421 -0.000018830 0.000016713 0.000010647 -0.000006747 -0.000005253 -0.000002710 317.6457999999998 AuxInfo=1/0/N:13,14,15,16,10,11,17,18,23,21,9,12,20,22,19,1,8,7,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39ClOONNN2N2N2C3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s12s13;s12s14;s2s10;s3s11;s5s7;s6s19;s5s6;s1s8s20;s7s8;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264771 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6457999999998 0 1 AuxInfo=1/0/N:13,14,15,16,10,11,17,18,23,21,9,12,20,22,19,1,8,7,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39ClOONNN2N2N2C3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s12s13;s12s14;s2s10;s3s11;s5s7;s6s19;s5s6;s1s8s20;s7s8;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19167.inp" -scrdir="/scratch/" chk=000264771-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 000264771 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 2 2 2 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 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| 0.000092 0.000025 0.011466 0.004221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.377601e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.5155110540 270 628 270 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 39 39 39 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 0 317.6457999999998 AuxInfo=1/0/N:13,14,15,16,10,11,17,18,23,21,9,12,20,22,19,1,8,7,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39ClOONNN2N2N2C3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s12s13;s12s14;s2s10;s3s11;s5s7;s6s19;s5s6;s1s8s20;s7s8;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.838715 0.000000 12.495528 4.899998 0.000000 10.734015 3.001226 2.973868 0.000000 5.061721 7.836048 7.794896 5.715853 0.000000 3.356821 9.760843 10.067487 7.904004 2.313866 0.000000 4.639883 9.261571 8.109180 6.759682 2.493178 3.646695 0.000000 2.716000 11.571103 10.515226 9.162552 4.100666 3.765509 2.446274 0.000000 9.336807 3.975364 3.943775 1.403253 4.312604 6.511087 5.473803 7.837930 0.000000 11.646630 2.406575 3.437218 1.475389 6.597950 8.633232 7.938076 10.282259 2.504812 0.000000 11.493194 3.189900 2.489849 1.482339 6.606081 8.863770 7.254730 9.692039 2.514474 2.520438 0.000000 6.480114 6.492056 6.438481 4.277174 1.438819 3.688329 3.150766 5.241898 2.873963 5.195626 5.199889 0.000000 8.777078 4.521181 4.998798 2.478180 3.762478 5.730882 5.450447 7.630927 1.433228 2.919303 3.837671 2.450652 0.000000 8.571920 4.976018 4.406574 2.473993 3.766886 6.056959 4.418509 6.830906 1.432901 3.826611 2.923275 2.446367 2.440720 0.000000 7.413627 5.781643 6.132353 3.762168 2.471813 4.338429 4.460138 6.450054 2.474743 4.324009 4.988046 1.414408 1.405004 2.810958 0.000000 7.174269 6.135197 5.670252 3.760867 2.483649 4.761450 3.131662 5.490934 2.477455 4.981197 4.325512 1.414974 2.817638 1.403510 2.437239 0.000000 12.007550 1.471741 4.818856 2.532535 6.988121 8.840939 8.615859 10.878217 3.280628 1.538355 3.384556 5.663982 3.437932 4.544926 4.725922 5.576292 0.000000 11.750900 4.592578 1.469575 2.518761 7.077734 9.388482 7.281245 9.710626 3.323481 3.510480 1.544468 5.732258 4.636245 3.432053 5.668944 4.743453 4.696440 0.000000 4.104581 8.982484 8.438449 6.685722 1.402791 2.342296 1.358802 2.721090 5.306827 7.706878 7.402583 2.556869 4.967803 4.486144 3.757256 3.102207 8.215548 7.664803 0.000000 2.803779 10.069288 9.811556 7.935928 2.263280 1.401905 2.491811 2.402990 6.536532 8.851248 8.735903 3.676420 6.001198 5.827031 4.664425 4.443448 9.238656 9.069953 1.442782 0.000000 4.637187 8.439533 8.924516 6.637080 1.410602 1.343582 3.574963 4.497345 5.259960 7.316205 7.656923 2.541178 4.424270 4.946314 3.043857 3.761737 7.499081 8.270231 2.239941 2.163242 0.000000 1.811605 11.327772 10.746996 9.089031 3.567404 2.594226 2.829001 1.342250 7.707785 10.085403 9.780868 4.911121 7.284769 6.861874 5.984707 5.469257 10.545599 9.977897 2.403619 1.411718 3.565594 0.000000 4.000876 10.601399 9.267884 8.086369 3.632607 4.111640 1.361642 1.375301 6.822090 9.283197 8.512468 4.481542 6.799423 5.726665 5.767216 4.466405 9.976377 8.439032 2.270018 2.733849 4.442211 2.334318 0.000000 11.365815 3.362233 3.807320 2.129063 6.397528 8.332636 7.842865 10.113379 2.722884 1.106235 3.391605 5.062716 2.667519 4.123822 4.006592 5.095503 2.170637 4.119962 7.532874 8.609189 7.031062 9.857609 9.175764 0.000000 12.618591 2.537366 2.935209 2.100007 7.584282 9.669916 8.751219 11.135998 3.375764 1.104003 2.576649 6.165231 3.954629 4.565718 5.355595 5.822290 2.149578 3.311274 8.628450 9.823461 8.365453 11.017682 10.074459 1.774144 0.000000 11.128415 3.478636 3.445152 2.141435 6.362164 8.588372 6.916267 9.312118 2.710292 3.318862 1.107885 5.028337 4.084127 2.683808 5.048954 3.999791 3.855851 2.191854 7.093543 8.416885 7.427921 9.423073 8.141488 4.213917 3.545571 0.000000 12.496117 2.564196 2.736282 2.093204 7.554826 9.770025 8.327577 10.758604 3.356450 2.508092 1.101382 6.136710 4.530780 3.950352 5.785396 5.341890 3.117192 2.170793 8.421467 9.723802 8.525398 10.807448 9.594953 3.528772 2.224672 1.769954 0.000000 9.521751 4.285850 5.181446 2.742730 4.616445 6.376305 6.443075 8.546259 2.202343 2.587581 4.216466 3.423978 1.092878 3.446381 2.145775 3.909909 2.971818 5.072744 5.877354 6.799436 5.063389 8.118252 7.775230 2.055842 3.623480 4.640895 4.699399 0.000000 9.184974 5.105358 4.100238 2.730144 4.625866 6.898974 4.826451 7.236132 2.198061 4.198113 2.580880 3.420329 3.443830 1.092333 3.902729 2.143798 4.962873 2.877136 5.139935 6.526144 5.868674 7.432709 6.034602 4.681148 4.733813 2.126558 3.635162 4.373698 0.000000 7.227520 6.411348 6.977609 4.634348 2.707042 4.038803 4.935804 6.634688 3.456376 4.943216 5.953662 2.184007 2.158835 3.906112 1.095728 3.436153 5.219603 6.646234 4.017665 4.628452 2.785878 5.987653 6.146600 4.448622 5.986583 6.074547 6.680622 2.444946 4.997807 0.000000 6.772604 6.973936 6.251520 4.636587 2.714150 4.801932 2.517225 4.849430 3.461650 5.948415 4.949570 2.175612 3.910302 2.164587 3.429434 1.092784 6.548192 5.203793 2.839597 4.211350 4.046630 5.022036 3.740735 6.124536 6.724000 4.472773 5.991154 5.002534 2.456055 4.343742 0.000000 11.151128 2.139096 5.467507 2.749592 6.202235 7.937935 8.001820 10.173056 3.013281 2.189259 3.763687 4.962604 2.913179 4.196956 4.024348 5.022708 1.109087 5.147901 7.481727 8.417937 6.601014 9.754033 9.356314 2.605170 3.077053 4.000412 3.740532 2.531492 4.768599 4.468032 6.004476 0.000000 12.676992 2.136633 5.429538 3.464045 7.711833 9.441248 9.464872 11.678977 4.193600 2.172684 4.352341 6.439203 4.101588 5.534639 5.347525 6.505545 1.111683 5.545046 8.988470 9.939924 8.100264 11.278202 10.825752 2.414650 2.533522 4.920707 3.979158 3.378249 6.009690 5.659184 7.517914 1.808462 0.000000 10.872117 5.359062 2.128796 2.843094 6.386374 8.694152 6.332300 8.736178 3.174228 4.060247 2.206037 5.129550 4.459918 2.919330 5.271756 4.065335 5.291024 1.109379 6.828420 8.255919 7.659242 9.080661 7.439300 4.500907 4.084695 2.551196 3.103305 5.075563 2.313913 6.277331 4.404772 5.560955 6.181007 0.000000 12.508298 5.036337 2.054525 3.458053 7.946536 10.257810 7.969711 10.368256 4.299692 4.373706 2.178247 6.635453 5.662384 4.248639 6.672675 5.530826 5.413338 1.103087 8.453052 9.874513 9.170570 10.718915 9.061412 5.088527 4.026161 2.528906 2.474991 6.111281 3.491193 7.677792 5.848459 5.918342 6.262731 1.797339 0.000000 5.505753 7.983926 8.968390 6.480828 2.184685 2.152041 4.573090 5.578990 5.176733 6.970276 7.609866 2.838090 4.158571 5.128650 2.865864 4.145357 6.980846 8.377628 3.275939 3.219286 1.087337 4.601363 5.511784 6.653843 8.053978 7.430960 8.380899 4.615020 6.121848 2.366088 4.635677 6.027138 7.486816 7.893194 9.309379 0.000000 13.127162 0.989080 5.876007 3.853896 8.210030 10.007450 9.753964 11.994765 4.656261 3.284150 4.043157 6.938438 5.075836 5.591836 6.232110 6.647618 2.035487 5.495165 9.393076 10.402300 8.698804 11.682851 11.085916 4.148304 3.489676 4.148727 3.433271 4.818228 5.747754 6.794036 7.463128 2.380838 2.470171 6.231516 5.882211 8.168920 0.000000 11.948201 4.881328 0.991585 2.653463 7.230119 9.452516 7.699912 10.080853 3.479780 3.000756 2.701583 5.886988 4.333241 4.120628 5.454868 5.299076 4.502721 2.008248 7.931461 9.260206 8.301346 10.236567 8.886981 3.115015 2.672235 3.709075 3.084833 4.441766 4.057087 6.222314 5.986629 5.087039 5.045933 2.370319 2.876438 8.313819 5.864899 0.000000 4.815490 11.038350 9.313372 8.439748 4.560504 5.203593 2.098293 2.100404 7.267680 9.709077 8.709394 5.216401 7.417309 6.083266 6.514268 4.958059 10.496632 8.469404 3.265522 3.825735 5.483572 3.301517 1.092530 9.651086 10.417930 8.327682 9.802707 8.419822 6.217587 6.989895 4.122097 9.955361 11.383487 7.420024 8.996287 6.538401 11.568974 9.012069 0.000000 C15H16ClN5O2 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 0 317.6457999999998 AuxInfo=1/0/N:13,14,15,16,10,11,17,18,23,21,9,12,20,22,19,1,8,7,6,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2/rA:39ClOONNN2N2N2C3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s12s13;s12s14;s2s10;s3s11;s5s7;s6s19;s5s6;s1s8s20;s7s8;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6372649 0.0839133 0.0766526 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= 15225 NPrTT= 77558 LenC2= 12221 LenP2D= 38465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.33D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1463.73871288619 -1463.71815922683 0.020553659363 -1463.98497770230 -0.266818475473 -1464.00244253495 -0.017464832652 -1464.04332428686 -0.040881751907 -1464.04890839226 -0.005584105396 -1464.04945499620 -0.000546603942 -1464.04952942066 -0.000074424458 -1464.04953728080 -0.000007860142 -1464.04973343761 -0.000196156814 -1464.04973369794 -0.000000260323 -1464.04973381742 -0.000000119485 -1464.04973411829 -0.000000300864 -1464.04973414619 -0.000000027905 -1464.04973414824 -0.000000002053 -1464.04973414845 -0.000000000210 -1464.04973414848 -0.000000000027 -1464.04973414848 -0.000000000004 -1464.04973415 18 1.458148812058e+03 -7.270101306451e+03 2.429387249190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212241. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 9.04D+02 1.74D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.57D+02 2.76D+00. 117 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.49D+00 2.09D-01. 117 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.28D-03 6.33D-03. 90 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 5.77D-07 5.00D-05. 15 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 4.06D-11 5.84D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 8.89D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 575 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.392 -0.324 206.571 0.903 -20.204 119.919 653.918 14.425 430.157 7.498 -65.129 208.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3807.300S Tue Mar 6 00:18:09 2018 -100.70683 -18.78008 -18.76523 -14.09379 -14.03988 -14.03156 -14.02533 -14.02136 -10.01482 -10.00030 -9.98883 -9.98386 -9.96802 -9.96734 -9.96594 -9.96433 -9.95345 -9.95184 -9.94024 -9.93070 -9.92325 -9.92268 -9.91877 -9.18565 -7.01156 -6.99827 -6.99667 -0.97872 -0.94661 -0.93326 -0.92580 -0.88272 -0.86575 -0.84067 -0.78498 -0.77545 -0.72291 -0.71667 -0.70625 -0.69434 -0.66305 -0.62606 -0.61695 -0.60788 -0.59207 -0.56555 -0.55779 -0.53572 -0.52421 -0.49809 -0.49537 -0.47819 -0.47010 -0.46505 -0.45484 -0.44406 -0.43452 -0.42782 -0.42208 -0.40965 -0.40799 -0.40054 -0.39312 -0.38734 -0.38207 -0.37730 -0.37420 -0.36643 -0.35191 -0.34918 -0.34406 -0.33522 -0.32034 -0.30509 -0.29682 -0.28316 -0.27842 -0.27321 -0.26944 -0.25564 -0.24813 -0.24617 -0.24006 -0.23797 -0.22675 -0.22062 -0.18165 -0.09546 -0.07086 -0.05771 -0.04460 -0.01710 -0.01204 0.01817 0.02764 0.05575 0.06692 0.07435 0.07484 0.08198 0.09126 0.09704 0.10241 0.10763 0.11221 0.11334 0.12180 0.12574 0.12949 0.13203 0.13721 0.14735 0.15132 0.15636 0.15813 0.17231 0.18024 0.18119 0.18226 0.18816 0.19281 0.19900 0.20709 0.21243 0.22778 0.23730 0.24730 0.24922 0.25487 0.25923 0.26501 0.27023 0.27170 0.27810 0.28675 0.28929 0.29422 0.30245 0.30570 0.31241 0.31659 0.32287 0.32794 0.33283 0.33353 0.33738 0.34368 0.35548 0.35817 0.36619 0.36940 0.37947 0.38577 0.39430 0.39616 0.39931 0.40339 0.41195 0.42072 0.42441 0.43339 0.44235 0.44737 0.45017 0.45496 0.46765 0.47113 0.49059 0.49680 0.50978 0.51980 0.54491 0.54608 0.55596 0.56846 0.57964 0.59348 0.59847 0.60460 0.61936 0.62346 0.63762 0.63916 0.64182 0.65239 0.66776 0.67354 0.68384 0.70027 0.71076 0.71669 0.72892 0.74346 0.76232 0.77076 0.78418 0.79115 0.81801 0.82434 0.83260 0.84848 0.85675 0.86477 0.87316 0.88391 0.89986 0.90636 0.91955 0.92645 0.94403 0.95942 0.97445 0.98380 0.99132 1.00761 1.03066 1.03684 1.04722 1.05606 1.08299 1.09824 1.10397 1.11278 1.12295 1.12860 1.13955 1.16891 1.18189 1.19355 1.20165 1.22550 1.26355 1.31120 1.36038 1.38633 1.40160 1.42651 1.43801 1.48700 1.48729 1.56821 1.63250 1.63393 5.87513 5.89900 5.91017 8.83599 22.28023 22.34949 22.44409 22.46833 22.47617 22.48317 22.53499 22.55943 22.56645 22.58107 22.61553 22.62629 22.67464 22.72487 22.77266 31.46409 31.49108 31.50523 31.53517 31.55476 41.45344 41.47010 217.74026 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 Cl O O N N N N N 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 0.019165 -0.457731 -0.441498 -0.163442 -0.260161 -0.021341 -0.012909 0.061576 0.446610 -0.447567 -0.428194 0.465464 -0.370110 -0.356107 -0.413036 -0.381110 -0.301452 -0.316806 0.101995 0.128151 -0.226385 -0.308824 -0.361044 0.211036 0.269245 0.211878 0.281260 0.230751 0.236427 0.239758 0.278856 0.221230 0.200097 0.209606 0.222925 0.274404 0.353469 0.348243 0.255572 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 Cl O O N N N N N C C C C C C C C C C C C C C C 0.019165 -0.104262 -0.093255 -0.163442 -0.260161 -0.021341 -0.012909 0.061576 0.446610 0.032714 0.064945 0.465464 -0.139359 -0.119680 -0.173279 -0.102254 0.119874 0.115725 0.101995 0.128151 0.048019 -0.308824 -0.105472 0.00000 2.85610766e+00 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