Gaussian 09 GINC-KIMIK2069 CBGUSER 000268485 EM64L-G09RevD.01 1-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 259.20196099999987 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,18,16,17,12,13,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.4,18.1/rA:43S1P4NNCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s7;s7;s10;s11;s12;s13;s16s17;s5;s5;s6;s6;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19984.inp" -scrdir="/scratch/" chk=000268485.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 000268485 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 32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 2 3 4 7 5 23 6 24 8 19 20 9 21 22 12 13 10 25 26 11 27 28 14 29 30 15 31 32 16 33 17 34 35 36 37 38 39 40 18 41 18 42 43 1.9452 1.757 1.7663 1.8492 1.4945 1.0367 1.498 1.0419 1.5388 1.1191 1.1135 1.5385 1.1156 1.117 1.3963 1.3935 1.5344 1.1061 1.1091 1.5343 1.1083 1.1068 1.5267 1.1078 1.1087 1.5267 1.1081 1.1083 1.3988 1.0938 1.4017 1.0969 1.0958 1.0963 1.0961 1.096 1.0961 1.096 1.4002 1.0882 1.3975 1.0888 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 1 1 1 3 3 4 2 2 5 2 2 6 3 3 3 8 8 19 4 4 4 9 9 21 2 2 12 5 5 5 10 10 25 6 6 6 11 11 27 8 8 8 14 14 29 9 9 9 15 15 31 7 7 16 7 7 17 10 10 10 35 35 36 11 11 11 38 38 39 12 12 18 13 13 18 16 16 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 23 23 6 24 24 8 19 20 19 20 20 9 21 22 21 22 22 12 13 13 10 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 41 41 18 42 42 17 43 43 113.5899 115.8743 113.4535 103.2354 107.1706 102.3241 115.3782 115.0114 111.3602 113.0853 112.9827 110.0023 108.3709 109.1746 113.3559 109.2631 109.6945 106.9204 108.3578 113.3722 109.1093 109.6382 109.4884 106.8243 119.2943 119.3695 121.3343 110.8473 110.6106 109.5711 109.963 110.0098 105.7144 110.9162 109.6954 110.3888 110.1369 109.9056 105.6695 111.5668 110.0602 109.8413 109.7251 109.6607 105.8252 111.5737 109.9237 109.962 109.6899 109.6868 105.844 119.2548 121.7373 119.0036 119.1366 121.9371 118.9247 111.7436 111.61 111.1132 107.4043 107.4095 107.3261 111.1305 111.6635 111.6591 107.3611 107.4029 107.3909 119.9689 120.0512 119.9795 120.0799 119.8131 120.1064 120.2229 119.8336 119.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 2 23 23 23 2 2 2 24 24 24 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 13 13 2 2 12 12 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 33 33 7 7 34 34 12 12 41 41 13 13 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 13 13 13 13 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 23 5 23 5 23 6 24 6 24 6 24 12 13 12 13 12 13 8 19 20 8 19 20 9 21 22 9 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 16 33 16 33 17 34 17 34 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 43 -32.1347 -163.9066 -158.4262 69.8019 93.9859 -37.786 -65.7848 59.9946 59.0344 -175.1862 170.2459 -63.9746 -165.089 15.4099 68.7092 -110.7919 -39.5184 140.9805 175.9662 57.0505 -62.0146 -50.5621 -169.4778 71.4571 -176.5907 61.4605 -57.4489 56.0477 -65.9011 175.1895 -176.6497 61.106 -55.0496 -57.7899 179.9658 63.8102 59.1176 -63.1267 -179.2824 177.0084 55.1205 -60.9253 -58.7836 179.3284 63.2827 58.1058 -63.7821 -179.8279 -178.9917 1.7776 0.4993 -178.7314 178.8841 -1.595 -0.6065 178.9144 -179.7593 -57.7074 58.4221 -57.1382 64.9136 -178.9569 58.8986 -179.0496 -62.9201 179.8018 -58.281 57.8621 -58.5686 63.3485 179.4916 57.4541 179.3712 -64.4856 60.4109 -59.8779 -179.6356 -61.8339 177.8773 58.1196 -177.6661 62.0451 -57.7126 179.7873 -60.3629 59.8873 57.7353 177.5851 -62.1647 -58.1144 61.7354 -178.0143 -0.0855 -179.8623 179.1664 -0.6105 0.3015 -179.9821 -179.234 0.4824 -0.2096 179.9836 179.5673 -0.2394 0.1007 179.9072 -179.6148 0.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 66881 LenC2= 11827 LenP2D= 35154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00131 0.00237 0.00264 0.00307 0.00319 0.00385 0.00411 0.00419 0.00495 0.00729 0.01157 0.01509 0.01578 0.02089 0.02095 0.02100 0.02108 0.02110 0.02131 0.02158 0.02161 0.03510 0.03513 0.03514 0.03586 0.04074 0.04266 0.04800 0.04803 0.04825 0.04840 0.05341 0.05372 0.05501 0.05505 0.05553 0.05565 0.07673 0.08215 0.08237 0.08358 0.08377 0.08539 0.09021 0.09201 0.09556 0.12138 0.12160 0.12224 0.12276 0.12616 0.12941 0.13301 0.13886 0.15533 0.15916 0.15997 0.16000 0.16000 0.16004 0.16005 0.16010 0.16015 0.16045 0.16086 0.16112 0.19686 0.19925 0.21451 0.21819 0.21942 0.21985 0.22001 0.22033 0.22184 0.22498 0.23085 0.23179 0.24085 0.24551 0.25456 0.27721 0.28690 0.28843 0.29037 0.29310 0.29734 0.30192 0.30362 0.31861 0.32036 0.32168 0.32258 0.32487 0.32727 0.32748 0.32789 0.32795 0.32816 0.32842 0.32990 0.33054 0.33756 0.34036 0.34111 0.34121 0.34131 0.34139 0.34164 0.34373 0.34671 0.34877 0.34996 0.35362 0.41153 0.41646 0.42096 0.42151 0.45766 0.45815 0.46392 0.49552 RFO step: Lambda=-3.26019108D-09. 1 2 0.00044124 0.00000015 0.00000020 0.00000016 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 A75 A76 A77 A78 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.96872 3.28186 3.33840 3.54079 2.77855 1.93219 2.80861 1.94473 2.92062 2.09233 2.09826 2.91239 2.10140 2.09079 2.67771 2.66896 2.92087 2.09930 2.09415 2.92228 2.09311 2.09923 2.91760 2.09696 2.09485 2.91729 2.09542 2.09523 2.67047 2.07101 2.67087 2.07307 2.09123 2.09044 2.08922 2.08873 2.09068 2.09056 2.67434 2.07058 2.67299 2.07018 2.07088 1.94358 2.09958 1.97295 1.74079 1.94311 1.74421 2.18456 2.03126 2.06561 2.07077 1.97036 1.98079 1.96970 1.86858 1.92099 1.90577 1.91986 1.87591 1.93090 1.94577 1.87958 1.92018 1.91908 1.86678 2.09552 2.08373 2.10374 1.96011 1.91493 1.89089 1.90884 1.91941 1.86730 1.95876 1.90551 1.91088 1.92079 1.90386 1.86149 1.96852 1.90905 1.90353 1.91117 1.91215 1.85601 1.96680 1.90661 1.90748 1.91212 1.91181 1.85570 2.08711 2.09914 2.09693 2.08786 2.07469 2.12063 1.93790 1.93620 1.94517 1.87894 1.88155 1.88138 1.94365 1.93729 1.93874 1.88093 1.88146 1.87906 2.09604 2.09139 2.09576 2.09727 2.09020 2.09571 2.09434 2.09351 2.09533 -0.27972 2.79701 -2.51511 0.56162 1.93946 -1.26700 -0.83903 1.54093 1.28835 -2.61488 -3.00731 -0.62734 -3.09436 0.06864 0.98573 -2.13444 -0.84063 2.32238 2.02454 -0.07279 -2.10658 -1.05102 3.13483 1.10105 -2.96841 1.17200 -0.87068 0.93909 -1.20368 3.03682 3.12234 0.99550 -1.03735 -1.08499 3.07135 1.03850 0.96965 -1.15719 3.09314 -3.12935 1.01933 -1.01259 -0.97176 -3.10626 1.14500 1.07990 -1.05460 -3.08652 -3.12252 0.02222 -0.00259 -3.14104 3.11937 -0.02416 -0.00071 3.13895 -3.12782 -0.99649 1.02673 -0.99752 1.13382 -3.12616 1.04824 -3.10362 -1.08040 3.12422 -1.02933 0.99435 -1.03316 1.09648 3.12016 1.00343 3.13306 -1.12644 1.04549 -1.04316 -3.13975 -1.08464 3.10988 1.01330 -3.11392 1.08061 -1.01597 3.13968 -1.04779 1.04231 1.01316 3.10887 -1.08422 -1.01609 1.07963 -3.11346 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0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00004 -0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00007 0.00004 -0.00001 0.00008 0.00001 0.00001 0.00004 0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00018 -0.00073 -0.00017 -0.00072 -0.00021 -0.00076 -0.00012 0.00001 -0.00008 0.00005 -0.00010 0.00003 -0.00013 -0.00013 -0.00014 -0.00014 -0.00015 -0.00015 -0.00034 -0.00036 -0.00036 0.00022 0.00020 0.00019 0.00036 0.00037 0.00036 0.00023 0.00024 0.00023 -0.00021 -0.00019 -0.00021 -0.00018 -0.00016 -0.00018 -0.00016 -0.00014 -0.00016 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00008 0.00008 0.00007 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 3.96881 3.28186 3.33836 3.54077 2.77859 1.93218 2.80857 1.94472 2.92062 2.09233 2.09825 2.91241 2.10140 2.09078 2.67770 2.66896 2.92088 2.09931 2.09414 2.92227 2.09312 2.09923 2.91759 2.09696 2.09485 2.91729 2.09542 2.09523 2.67048 2.07101 2.67088 2.07307 2.09123 2.09044 2.08922 2.08873 2.09068 2.09056 2.67434 2.07058 2.67299 2.07018 2.07088 1.94362 2.09955 1.97292 1.74079 1.94308 1.74425 2.18449 2.03131 2.06560 2.07086 1.97037 1.98080 1.96974 1.86859 1.92093 1.90576 1.91985 1.87593 1.93090 1.94578 1.87959 1.92017 1.91907 1.86677 2.09551 2.08373 2.10374 1.96008 1.91493 1.89090 1.90884 1.91942 1.86731 1.95876 1.90550 1.91088 1.92080 1.90387 1.86148 1.96854 1.90903 1.90352 1.91117 1.91215 1.85601 1.96681 1.90661 1.90749 1.91212 1.91180 1.85569 2.08711 2.09915 2.09692 2.08786 2.07470 2.12063 1.93790 1.93621 1.94518 1.87893 1.88155 1.88138 1.94364 1.93729 1.93874 1.88093 1.88146 1.87906 2.09603 2.09138 2.09577 2.09727 2.09019 2.09572 2.09434 2.09351 2.09533 -0.27990 2.79628 -2.51528 0.56090 1.93925 -1.26776 -0.83915 1.54094 1.28827 -2.61483 -3.00740 -0.62731 -3.09449 0.06852 0.98559 -2.13458 -0.84078 2.32223 2.02420 -0.07315 -2.10694 -1.05080 3.13503 1.10124 -2.96805 1.17237 -0.87032 0.93932 -1.20345 3.03705 3.12213 0.99531 -1.03757 -1.08518 3.07119 1.03832 0.96948 -1.15733 3.09297 -3.12939 1.01929 -1.01261 -0.97179 -3.10630 1.14499 1.07985 -1.05466 -3.08656 -3.12252 0.02221 -0.00259 -3.14105 3.11936 -0.02418 -0.00071 3.13894 -3.12782 -0.99648 1.02671 -0.99754 1.13380 -3.12619 1.04823 -3.10362 -1.08042 3.12430 -1.02924 0.99443 -1.03309 1.09656 3.12023 1.00350 3.13314 -1.12636 1.04550 -1.04315 -3.13974 -1.08463 3.10990 1.01332 -3.11390 1.08062 -1.01596 3.13966 -1.04780 1.04229 1.01313 3.10885 -1.08423 -1.01610 1.07962 -3.11346 0.00444 -3.13866 -3.14028 -0.00020 0.00217 -3.14052 -3.13742 0.00307 -0.00300 3.13833 3.14010 -0.00175 -0.00033 3.14153 -3.14081 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001836 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.386081e-09 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 2 3 4 7 5 23 6 24 8 19 20 9 21 22 12 13 10 25 26 11 27 28 14 29 30 15 31 32 16 33 17 34 35 36 37 38 39 40 18 41 18 42 43 2.1002 1.7367 1.7666 1.8737 1.4703 1.0225 1.4863 1.0291 1.5455 1.1072 1.1104 1.5412 1.112 1.1064 1.417 1.4124 1.5457 1.1109 1.1082 1.5464 1.1076 1.1109 1.5439 1.1097 1.1085 1.5438 1.1088 1.1087 1.4132 1.0959 1.4134 1.097 1.1066 1.1062 1.1056 1.1053 1.1063 1.1063 1.4152 1.0957 1.4145 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 1 1 1 3 3 4 2 2 5 2 2 6 3 3 3 8 8 19 4 4 4 9 9 21 2 2 12 5 5 5 10 10 25 6 6 6 11 11 27 8 8 8 14 14 29 9 9 9 15 15 31 7 7 16 7 7 17 10 10 10 35 35 36 11 11 11 38 38 39 12 12 18 13 13 18 16 16 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 5 23 23 6 24 24 8 19 20 19 20 20 9 21 22 21 22 22 12 13 13 10 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 41 41 18 42 42 17 43 43 111.359 120.2971 113.0415 99.7401 111.3318 99.9357 125.166 116.3829 118.3508 118.6465 112.8933 113.4908 112.8553 107.0616 110.0644 109.1927 109.9998 107.4815 110.6324 111.4845 107.6917 110.0183 109.9554 106.9585 120.0642 119.3889 120.5354 112.3062 109.7173 108.3401 109.3686 109.9743 106.9884 112.2289 109.1778 109.4854 110.0529 109.0829 106.6554 112.7877 109.3805 109.0644 109.5022 109.558 106.3415 112.6894 109.2405 109.2906 109.5564 109.5387 106.3237 119.5824 120.272 120.1453 119.6258 118.8709 121.5032 111.0333 110.9361 111.4503 107.6552 107.805 107.7953 111.3627 110.9987 111.0815 107.7692 107.7998 107.6625 120.094 119.8277 120.0783 120.1649 119.7595 120.0756 119.9971 119.9491 120.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 2 23 23 23 2 2 2 24 24 24 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 13 13 2 2 12 12 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 33 33 7 7 34 34 12 12 41 41 13 13 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 13 13 13 13 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 23 5 23 5 23 6 24 6 24 6 24 12 13 12 13 12 13 8 19 20 8 19 20 9 21 22 9 21 22 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 16 33 16 33 17 34 17 34 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 -16.0267 160.2567 -144.1051 32.1783 111.1227 -72.5939 -48.0728 88.289 73.8168 -149.8213 -172.306 -35.9442 -177.294 3.9331 56.4783 -122.2946 -48.1647 133.0624 115.9975 -4.1707 -120.6981 -60.2191 179.6127 63.0853 -170.0776 67.1507 -49.8865 53.8057 -68.966 173.9968 178.8969 57.038 -59.4359 -62.1655 175.9756 59.5017 55.5567 -66.3023 177.2238 -179.2986 58.4035 -58.017 -55.6779 -177.9758 65.6037 61.8737 -60.4241 -176.8446 -178.9071 1.273 -0.1484 -179.9683 178.7265 -1.3845 -0.0405 179.8485 -179.2109 -57.0944 58.8271 -57.1536 64.9629 -179.1156 60.0595 -177.8241 -61.9025 179.0045 -58.9763 56.9723 -59.1958 62.8234 178.772 57.4921 179.5113 -64.5401 59.9024 -59.7689 -179.8942 -62.1455 178.1832 58.0579 -178.4143 61.9145 -58.2109 179.8903 -60.034 59.7197 58.0495 178.1253 -62.121 -58.2176 61.8581 -178.3882 0.2541 -179.8321 -179.9258 -0.012 0.1242 -179.9391 -179.7618 0.175 -0.1717 179.8129 179.9147 -0.1008 -0.0187 179.9968 -179.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 259.20196099999987 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6.654087 6.552166 3.439181 7.918868 6.920168 9.152705 8.460181 2.176669 3.927929 10.432118 9.128938 1.095703 3.443797 2.181206 6.977610 6.554092 7.229871 6.976243 5.255941 4.777796 7.853558 8.225249 6.516687 6.709635 9.055767 9.405893 8.835227 8.966659 2.508520 5.024681 10.415919 10.724516 11.306222 10.219864 9.013745 8.879685 0.000000 5.350515 5.022332 6.136637 6.031242 6.815810 7.390680 3.434745 8.301055 8.380574 9.195424 9.788307 3.926456 2.175949 10.662912 10.867380 3.443694 1.095491 2.180358 6.428188 6.861228 7.488413 7.852035 6.627940 5.698935 8.804161 8.450600 8.523218 8.137150 9.219674 8.924388 10.174783 9.832037 5.022384 2.530417 11.086921 10.840948 11.344701 11.848775 10.717406 11.033505 4.349669 0.000000 6.884982 5.791632 6.611910 6.358897 7.541086 7.836462 3.918168 9.000033 8.485054 10.055540 10.013360 3.442668 3.443649 11.484270 10.845007 2.179949 2.180431 1.095861 7.513110 7.424157 8.233111 8.327866 6.734280 5.921329 9.213299 9.278337 8.342365 8.177380 9.950715 10.046872 10.442657 10.295314 4.348730 4.363206 11.681795 11.764589 12.251340 11.913697 10.647017 10.788435 2.511435 2.512304 0.000000 0.2816380 0.2053273 0.1395441 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= 231 231 234 235 235 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 66881 LenC2= 11798 LenP2D= 35030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.03D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 231 231 231 231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1395.72270966175 -1395.85521965585 -0.132509994100 -1396.19283897455 -0.337619318703 -1396.18904596329 0.003793011263 -1396.20987452199 -0.020828558697 -1396.21157914445 -0.001704622459 -1396.21165153687 -0.000072392426 -1396.21166748397 -0.000015947096 -1396.21166916357 -0.000001679597 -1396.21189688219 -0.000227718627 -1396.21189842401 -0.000001541822 -1396.21189781789 0.000000606127 -1396.21189863483 -0.000000816945 -1396.21189864202 -0.000000007188 -1396.21189864271 -0.000000000691 -1396.21189864276 -0.000000000053 -1396.21189864279 -0.000000000025 -1396.21189864 17 1.391190266352e+03 -6.448545987959e+03 2.078150188247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. -1.95643964e-01 -1.90555948e-01 -1.42287992e+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 42 43 16 15 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007523378 0.011309935 0.068921693 0.006095859 -0.017512231 -0.051926764 -0.008174688 0.003031315 -0.000935309 0.007355042 0.008477066 0.000701299 0.008852481 0.007653522 0.000844296 0.004294391 0.000390145 -0.008366280 0.011070863 0.009340014 0.006190199 0.002480607 -0.000994038 0.004566438 -0.003476131 0.003471980 -0.000688216 -0.001633332 -0.000020917 0.001741224 0.000717314 0.001493225 0.001616690 0.005569115 -0.001258900 -0.013615567 -0.010791258 -0.002416526 0.011205245 -0.002945607 0.005350522 0.000968788 0.005513792 0.002612239 -0.000358777 0.000572053 -0.003333845 -0.007841473 -0.006132736 -0.001554152 0.006038911 -0.006913489 -0.008501540 -0.005831058 -0.001223918 -0.004561981 -0.008867163 0.000765909 -0.001438702 -0.000722953 -0.002637334 -0.002261653 -0.000755037 -0.000699348 -0.008294182 0.003069342 0.003868270 -0.001848158 0.005293473 -0.007388604 0.005509406 -0.004067445 -0.002680570 -0.001328526 -0.002212307 -0.000314192 -0.001164403 0.002039962 -0.001215185 0.001659832 0.000174865 0.000885662 -0.001385143 0.002791404 -0.000551267 -0.000936696 -0.000536402 0.001064500 -0.000631778 -0.000346204 -0.001093240 -0.000256499 -0.000751105 -0.000402055 -0.000595361 0.000728158 0.002347694 0.002131844 0.002413440 0.004569010 0.002554027 -0.000800238 -0.002288628 -0.002309980 -0.006164913 0.006199409 0.002042783 -0.000202324 -0.004002195 0.004761397 0.002086707 0.005255025 0.004108769 0.000263266 0.001294097 -0.005597632 0.003498570 -0.001611229 -0.001232057 -0.006421267 0.000949263 -0.001800434 -0.004649360 -0.003550224 -0.001616259 0.002453996 -0.002471746 -0.003046426 -0.001547805 0.068921693 0.008945541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1396.23238581536 -1396.23240502260 -0.000019207243 -1396.23240494966 0.000000072938 -1396.23240507722 -0.000000127554 -1396.23240508447 -0.000000007252 -1396.23240508621 -0.000000001735 -1396.23240508629 -0.000000000082 -1396.23240508633 -0.000000000039 -1396.23240509 8 1.390459641752e+03 -6.414404003628e+03 2.061476082164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.022963 -76.451814 -14.004834 -13.996544 -9.927123 -9.926393 -9.921918 -9.919115 -9.918788 -9.918755 -9.916444 -9.915430 -9.897116 -9.895801 -9.887194 -9.884752 -9.884614 -9.877873 -7.623595 -6.423710 -5.649778 -5.636622 -5.635903 -4.640287 -4.639945 -4.638497 -0.843280 -0.804034 -0.786524 -0.720031 -0.707190 -0.694640 -0.685874 -0.656282 -0.637734 -0.624756 -0.575483 -0.562713 -0.554210 -0.550524 -0.525240 -0.514697 -0.511253 -0.476826 -0.452599 -0.436897 -0.419742 -0.414507 -0.410591 -0.407836 -0.406297 -0.385228 -0.383438 -0.378509 -0.374554 -0.367962 -0.355164 -0.339154 -0.336649 -0.334493 -0.329129 -0.316462 -0.313687 -0.306555 -0.302148 -0.296277 -0.294455 -0.289825 -0.285666 -0.283757 -0.274805 -0.243366 -0.237680 -0.212980 -0.198194 -0.179270 -0.177163 -0.061831 -0.048457 -0.016877 0.027342 0.039593 0.054178 0.073746 0.082446 0.085807 0.090401 0.095474 0.100174 0.107408 0.112005 0.118676 0.125423 0.128233 0.132746 0.137414 0.139557 0.150664 0.155594 0.159527 0.161231 0.165672 0.170655 0.173671 0.176403 0.178288 0.181934 0.189633 0.196260 0.196949 0.201668 0.203308 0.211249 0.211822 0.223173 0.231875 0.237485 0.244135 0.246511 0.255931 0.264538 0.267112 0.270238 0.275978 0.277373 0.279400 0.298682 0.300336 0.307089 0.310594 0.316785 0.323552 0.326332 0.334457 0.336562 0.341767 0.346712 0.351357 0.358656 0.362039 0.368358 0.379143 0.386762 0.391487 0.393480 0.399455 0.403377 0.413077 0.420876 0.426880 0.432442 0.440188 0.448615 0.462087 0.465352 0.476372 0.483781 0.497414 0.501291 0.508868 0.523732 0.559755 0.574903 0.583380 0.601335 0.615466 0.618865 0.638381 0.644130 0.660786 0.680521 0.706344 0.718489 0.725978 0.758761 0.782335 0.788819 0.824538 0.853614 0.857562 0.861151 0.889384 0.902740 0.919444 0.933482 0.944793 0.949457 0.955507 0.975296 0.988448 0.992666 0.997729 1.005364 1.016407 1.023430 1.028750 1.045151 1.060388 1.079264 1.084882 1.098930 1.100602 1.106148 1.120368 1.133773 1.139742 1.162833 1.172563 1.189570 1.192266 1.212067 1.224613 1.245580 1.255589 1.304093 1.322779 1.354906 1.470331 1.480407 1.485420 4.722681 4.765708 4.830437 5.183968 5.204677 5.254764 6.402000 7.365169 22.306752 22.491760 22.497543 22.537346 22.546228 22.587960 22.598401 22.633437 22.639931 22.647266 22.661744 22.665740 22.673578 22.764729 31.467205 31.492001 166.795825 191.569590 121.096367 106.132648 22.047873 22.047986 15.954387 15.959161 15.955038 15.956099 15.959584 15.956103 15.955857 15.954867 15.957991 15.959018 15.959076 15.957984 15.957760 15.957820 18.392990 15.605845 17.449020 17.468989 17.469704 14.669440 14.672275 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0.00227 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74110 1.22728 0.97841 1.00940 1.06640 0.91907 1.80395 1.80396 1.78588 0.21152 0.21128 0.21399 0.74873 0.75243 0.52409 0.93531 0.90724 0.43398 0.74223 1.22732 0.95450 1.02639 0.97429 0.58297 1.82882 1.83042 1.83122 0.16646 0.16537 0.16378 0.54017 0.56911 0.59154 0.39102 0.36907 0.42607 1.15916 0.83133 0.79994 0.79846 1.12532 1.00632 0.96922 0.41540 0.29548 0.25681 1.15939 0.83101 0.81829 0.86080 0.91941 0.94429 1.17682 0.22531 0.21212 0.52566 1.17434 0.81427 0.73143 0.61698 0.86117 0.79917 0.96077 0.11055 0.02799 0.22414 1.17434 0.81425 0.73190 0.61914 0.82433 0.86396 0.93336 0.02700 0.12723 0.18300 1.17440 0.81401 0.73869 0.58359 0.83838 0.85248 0.90629 0.18419 -0.01649 -0.10674 1.17433 0.81424 0.72893 0.59701 0.88273 0.85504 0.91150 0.15627 0.03298 0.17287 1.17431 0.81423 0.72595 0.60869 0.85974 0.88924 0.90422 0.04940 0.15195 0.17146 1.17430 0.81431 0.72469 0.60616 0.88259 0.85143 0.91793 0.14162 0.03834 0.18916 1.17430 0.81431 0.72466 0.60646 0.85660 0.88968 0.90512 0.05513 0.15446 0.16274 1.17440 0.81405 0.75473 0.54463 0.82379 0.88073 0.90215 0.21109 0.09265 0.10762 1.17442 0.81402 0.75669 0.55672 0.79447 0.87238 0.93389 0.13729 0.06707 0.21932 1.17426 0.81437 0.72516 0.68480 0.90464 0.87862 0.91564 0.20914 0.15486 0.22887 1.17426 0.81437 0.72507 0.68503 0.88069 0.91491 0.90440 0.15901 0.22367 0.20633 1.17442 0.81414 0.75606 0.52022 0.81151 0.87437 0.91646 0.13584 0.06552 0.15336 1.17442 0.81414 0.75719 0.51951 0.82023 0.87630 0.90559 0.20753 0.07766 0.06228 1.17444 0.81416 0.75835 0.52901 0.81091 0.89133 0.89357 0.17677 0.16894 0.00951 0.50635 0.25203 0.51503 0.27824 0.51166 0.26334 0.51344 0.26430 0.49116 0.18966 0.49296 0.19600 0.51340 0.31449 0.51155 0.27849 0.51232 0.28147 0.51289 0.30521 0.51376 0.29663 0.51325 0.28196 0.51363 0.29046 0.51353 0.28763 0.51453 0.22292 0.50651 0.20660 0.51098 0.28284 0.51070 0.27559 0.51126 0.27298 0.51103 0.27047 0.51073 0.27946 0.51082 0.27918 0.51544 0.25265 0.51498 0.25131 0.51534 0.25231 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 42 43 S P N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.274003 0.619255 -0.657453 -0.673096 -0.320831 -0.298521 0.031203 -0.325913 -0.349192 -0.340536 -0.343466 -0.305826 -0.326267 -0.690361 -0.687753 -0.221906 -0.214866 -0.227004 0.241625 0.206731 0.224997 0.222258 0.319179 0.311035 0.172105 0.209955 0.206213 0.181895 0.189614 0.204792 0.195911 0.198842 0.262553 0.286886 0.206182 0.213714 0.215760 0.218506 0.209814 0.210003 0.231915 0.233708 0.232342 0.00000 5.01044804e-01 -5.26850318e-01 -1.57475440e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2735 -1.3391 -4.0026 4.4086 -120.7717 -114.7164 -132.1497 4.2138 2.0166 -0.3812 1.7743 7.8295 -9.6038 4.2138 2.0166 -0.3812 40.5515 -56.0423 -77.4705 -33.1076 -16.4899 -1.9389 8.1157 -14.1194 -23.9487 3.4514 -4715.4251 -5506.0574 -1071.5547 -332.0840 192.9198 -195.1953 42.1691 198.8689 -17.5042 -1585.8774 -963.1537 -1069.9340 -44.6595 63.3268 -98.0887 0 -1396.2324051 7.656E-9 6.467E-6 1.3191197,5.8210663,-7.140186,3.132841,1.4993216,-0.2834095 C01 [X(C14H25N2P1S1)] 0.5010448 -0.5268503 -1.5747544 @ 0.000006061 0.000001696 0.000014576 0.000007990 -0.000003755 -0.000011164 0.000007205 -0.000020529 -0.000015521 -0.000005962 0.000007260 0.000012500 -0.000008772 0.000014167 0.000014712 -0.000006667 -0.000006597 -0.000011142 -0.000005723 0.000004464 0.000001659 0.000006188 0.000000291 0.000005834 0.000003257 -0.000000541 -0.000005041 0.000007367 0.000008058 0.000003266 -0.000000992 -0.000009705 -0.000010864 -0.000004694 0.000005135 0.000005264 -0.000002599 0.000005352 0.000005894 0.000003399 -0.000002315 0.000004725 -0.000002461 -0.000005878 -0.000010147 -0.000009474 -0.000000085 0.000002963 -0.000004732 0.000003028 0.000006880 -0.000007581 0.000002934 0.000005531 0.000004789 0.000004343 0.000003764 0.000004854 0.000001277 0.000004107 0.000003759 -0.000003507 -0.000003957 0.000003412 -0.000003067 -0.000002684 -0.000002520 0.000009457 0.000003197 -0.000001301 0.000002552 -0.000000845 0.000001046 0.000001351 0.000000643 0.000002671 -0.000000513 -0.000000400 -0.000004112 -0.000004648 -0.000007139 -0.000002086 -0.000005554 -0.000006566 0.000003923 0.000003794 0.000005008 0.000007613 0.000002118 0.000005680 0.000000856 -0.000004341 -0.000007867 0.000003478 -0.000005526 -0.000008763 -0.000006152 0.000000541 0.000001971 0.000001902 0.000002303 0.000005889 0.000006256 0.000002172 -0.000000002 0.000008702 0.000001971 0.000000876 0.000007790 0.000004229 0.000004334 0.000000408 -0.000007545 -0.000012870 -0.000001203 -0.000008832 -0.000011840 -0.000003168 -0.000007262 -0.000012202 -0.000010043 0.000002742 0.000003576 -0.000003545 0.000005323 0.000008831 -0.000009139 0.000003641 0.000007337 259.20196099999987 AuxInfo=1/0/N:14,15,10,11,8,9,18,16,17,12,13,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.4,18.1/rA:43S1P4NNCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s7;s7;s10;s11;s12;s13;s16s17;s5;s5;s6;s6;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000268485 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H25N2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.20196099999987 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,18,16,17,12,13,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.4,18.1/rA:43S1P4NNCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s7;s7;s10;s11;s12;s13;s16s17;s5;s5;s6;s6;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21045.inp" -scrdir="/scratch/" chk=000268485-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268485 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 32 31 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000337 0.000087 0.070186 0.026307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.2359089616 246 556 246 77 77 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 43 43 43 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 0 0 259.20196099999987 AuxInfo=1/0/N:14,15,10,11,8,9,18,16,17,12,13,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.4,18.1/rA:43S1P4NNCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s7;s7;s10;s11;s12;s13;s16s17;s5;s5;s6;s6;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.100155 0.000000 3.175453 1.736687 0.000000 3.357821 1.766605 2.678632 0.000000 3.458772 2.849456 1.470347 4.021861 0.000000 3.788198 2.801303 3.328017 1.486250 4.403991 0.000000 3.316894 1.873706 2.982329 2.788178 4.082159 4.210966 0.000000 4.303992 3.904708 2.513133 4.644459 1.545526 4.539717 5.412159 0.000000 5.293869 4.142702 4.544676 2.489660 5.694673 1.541173 5.234131 5.693109 0.000000 5.207325 5.209315 3.881066 6.130888 2.567316 5.998295 6.626379 1.545656 7.170858 0.000000 6.161775 5.358211 5.605382 3.871384 6.528551 2.563164 6.657847 6.187579 1.546406 7.534272 0.000000 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3.097438 4.937114 2.501890 6.491028 6.009203 1.779375 0.000000 5.802204 5.620793 4.154366 6.646147 2.786852 6.699904 6.803313 2.181449 7.845100 1.109662 8.327455 7.355839 7.473099 2.181506 9.636080 8.461471 8.561000 9.010117 3.154190 2.543300 7.080318 5.761204 4.468340 7.618658 2.544506 3.100758 7.712918 8.754025 0.000000 4.794157 5.220350 4.169014 6.331771 2.795206 6.236370 6.628917 2.176521 7.542037 1.108545 7.918236 7.475168 7.136578 2.181394 9.351250 8.653788 8.361914 9.050482 2.596863 3.099264 6.341563 5.361094 4.782686 7.280027 3.094018 2.526216 7.664300 8.400970 1.775510 0.000000 6.210256 5.447492 5.378298 4.170696 6.113234 2.795716 6.918046 5.540990 2.179689 6.802550 1.108849 7.132572 8.077199 6.813333 2.181454 8.449162 9.259407 9.425388 6.571607 7.025743 3.101446 2.606144 5.103610 4.687779 5.261252 4.767454 2.536736 3.093829 7.612418 7.260244 0.000000 5.951646 5.511945 5.973121 4.153919 6.817662 2.780581 6.877409 6.488515 2.180262 7.760127 1.108746 7.243899 7.850763 7.920059 2.181149 8.489540 9.013210 9.299388 7.039170 7.822105 2.536903 3.151055 5.899251 4.375253 6.454120 5.595120 3.100072 2.536198 8.638009 8.003567 1.774813 0.000000 5.008762 2.985587 3.267001 2.857903 4.613418 4.213033 2.185081 5.687200 4.702899 7.062658 6.208567 1.095930 3.449427 8.221795 7.048401 2.180270 3.926895 3.444395 5.081365 4.768597 5.015350 4.512113 2.914554 2.842556 5.578080 5.881453 4.297680 4.756057 7.139207 7.397480 6.454597 6.754402 0.000000 2.823881 2.939510 4.239602 4.249302 4.829111 5.401864 2.166655 6.191385 6.645335 7.103346 7.899630 3.441428 1.097020 8.496550 9.166357 3.929002 2.195782 3.454553 4.281027 5.172781 5.355772 5.750941 4.964295 4.190191 6.835461 6.172642 6.954072 6.597422 7.334558 6.760524 8.169101 7.842145 4.342477 0.000000 6.971574 6.705069 5.247609 7.169664 4.272161 6.722675 8.209131 2.841078 7.546110 2.198812 7.582290 8.654971 9.115884 1.106629 8.721730 9.914486 10.316625 10.679771 4.819680 4.459400 7.109230 5.627819 5.278777 8.198531 2.609705 3.197122 7.395618 8.605311 2.548472 3.108279 6.636727 7.939777 8.184499 9.006850 0.000000 6.153287 6.372263 5.260436 6.879699 4.277907 6.260880 8.065101 2.838366 7.232040 2.197268 7.131600 8.758283 8.840696 1.106214 8.408197 10.080916 10.151150 10.714445 4.472326 4.799870 6.371934 5.218054 5.550590 7.885102 3.152733 2.642093 7.348069 8.246950 3.107480 2.545571 6.231343 7.243876 8.413552 8.543054 1.786306 0.000000 7.114971 7.317499 6.018610 8.081920 4.765043 7.692053 8.812955 3.536771 8.720794 2.203272 8.763949 9.466704 9.495191 1.105566 10.025018 10.686860 10.710167 11.258441 4.950813 4.907091 7.883257 6.648192 6.312750 9.096087 3.814609 3.839286 8.722912 9.729261 2.527910 2.529184 7.867453 8.943884 9.175134 9.207747 1.787488 1.787043 0.000000 8.323756 7.548075 7.710189 6.000349 8.581858 4.759246 8.766140 8.061117 3.535354 9.309885 2.201827 8.809236 9.893031 9.214383 1.105308 9.975986 10.944088 10.983187 9.027328 9.471085 4.901492 4.955445 7.351285 6.165327 7.718687 7.289495 3.833768 3.810038 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6.976243 5.255942 4.777796 7.853558 8.225250 6.516687 6.709634 9.055766 9.405892 8.835226 8.966658 2.508520 5.024681 10.415919 10.724515 11.306222 10.219864 9.013745 8.879684 0.000000 5.350515 5.022332 6.136636 6.031242 6.815810 7.390679 3.434744 8.301055 8.380574 9.195423 9.788306 3.926456 2.175950 10.662912 10.867380 3.443693 1.095490 2.180358 6.428188 6.861228 7.488412 7.852034 6.627940 5.698935 8.804161 8.450600 8.523218 8.137149 9.219674 8.924388 10.174783 9.832037 5.022384 2.530417 11.086921 10.840948 11.344701 11.848775 10.717406 11.033505 4.349668 0.000000 6.884982 5.791632 6.611910 6.358897 7.541086 7.836462 3.918169 9.000033 8.485054 10.055539 10.013359 3.442668 3.443649 11.484270 10.845007 2.179949 2.180431 1.095861 7.513110 7.424157 8.233110 8.327866 6.734281 5.921329 9.213299 9.278337 8.342364 8.177380 9.950715 10.046871 10.442656 10.295313 4.348730 4.363206 11.681795 11.764589 12.251340 11.913697 10.647017 10.788435 2.511435 2.512304 0.000000 C14H25N2PS 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 0 0 259.20196099999987 AuxInfo=1/0/N:14,15,10,11,8,9,18,16,17,12,13,5,6,7,3,4,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,17.4,18.1/rA:43S1P4NNCCC3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s6;s8;s9;s7;s7;s10;s11;s12;s13;s16s17;s5;s5;s6;s6;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2816381 0.2053273 0.1395441 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 66881 LenC2= 11798 LenP2D= 35030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.03D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 231 231 231 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1395.74975746258 -1395.87059253829 -0.120835075717 -1396.20498295548 -0.334390417187 -1396.19958968875 0.005393266731 -1396.22927861210 -0.029688923345 -1396.23215957251 -0.002880960416 -1396.23230180531 -0.000142232794 -1396.23232403879 -0.000022233490 -1396.23232962878 -0.000005589981 -1396.23245054922 -0.000120920441 -1396.23245213247 -0.000001583252 -1396.23245155728 0.000000575189 -1396.23245247989 -0.000000922613 -1396.23245249136 -0.000000011463 -1396.23245249184 -0.000000000486 -1396.23245249199 -0.000000000149 -1396.23245249195 0.000000000042 -1396.23245249198 -0.000000000028 -1396.23245249 18 1.390459436747e+03 -6.414404188852e+03 2.061476390651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.22D+02 7.58D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 5.41D+01 1.93D+00. 129 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.00D-01 4.90D-02. 129 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.05D-05 9.61D-04. 64 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.21D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.23D-12 8.49D-08. 1 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.82D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 587 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.710 1.308 186.337 -7.178 -23.226 186.556 377.611 3.689 286.964 -12.714 -79.756 401.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4196.900S Thu Mar 1 12:26:44 2018 -88.02298 -76.45181 -14.00482 -13.99655 -9.92714 -9.92638 -9.92192 -9.91912 -9.91878 -9.91876 -9.91645 -9.91544 -9.89710 -9.89579 -9.88718 -9.88474 -9.88461 -9.87787 -7.62361 -6.42371 -5.64979 -5.63663 -5.63592 -4.64028 -4.63994 -4.63849 -0.84327 -0.80403 -0.78653 -0.72002 -0.70718 -0.69464 -0.68588 -0.65628 -0.63773 -0.62475 -0.57548 -0.56270 -0.55421 -0.55052 -0.52523 -0.51469 -0.51125 -0.47683 -0.45259 -0.43689 -0.41974 -0.41451 -0.41059 -0.40783 -0.40629 -0.38523 -0.38344 -0.37851 -0.37455 -0.36796 -0.35515 -0.33915 -0.33665 -0.33449 -0.32912 -0.31646 -0.31369 -0.30655 -0.30215 -0.29627 -0.29445 -0.28982 -0.28566 -0.28375 -0.27479 -0.24337 -0.23768 -0.21297 -0.19821 -0.17927 -0.17717 -0.06184 -0.04846 -0.01687 0.02736 0.03959 0.05416 0.07377 0.08244 0.08581 0.09041 0.09552 0.10018 0.10741 0.11199 0.11867 0.12542 0.12824 0.13275 0.13742 0.13958 0.15067 0.15560 0.15954 0.16123 0.16568 0.17066 0.17368 0.17642 0.17831 0.18196 0.18965 0.19626 0.19693 0.20168 0.20334 0.21125 0.21183 0.22316 0.23188 0.23752 0.24421 0.24651 0.25592 0.26453 0.26712 0.27026 0.27600 0.27739 0.27945 0.29870 0.30035 0.30708 0.31060 0.31678 0.32356 0.32633 0.33445 0.33656 0.34179 0.34672 0.35132 0.35867 0.36203 0.36835 0.37914 0.38676 0.39149 0.39346 0.39942 0.40336 0.41308 0.42090 0.42688 0.43244 0.44021 0.44869 0.46212 0.46536 0.47639 0.48380 0.49739 0.50129 0.50889 0.52370 0.55981 0.57489 0.58336 0.60130 0.61545 0.61885 0.63840 0.64411 0.66080 0.68048 0.70635 0.71848 0.72597 0.75874 0.78231 0.78877 0.82454 0.85363 0.85755 0.86115 0.88938 0.90274 0.91943 0.93347 0.94478 0.94946 0.95551 0.97529 0.98846 0.99267 0.99775 1.00535 1.01642 1.02343 1.02876 1.04513 1.06039 1.07927 1.08489 1.09893 1.10060 1.10615 1.12037 1.13378 1.13975 1.16284 1.17256 1.18958 1.19228 1.21208 1.22463 1.24565 1.25557 1.30411 1.32278 1.35493 1.47034 1.48042 1.48545 4.72271 4.76570 4.83041 5.18397 5.20462 5.25478 6.40199 7.36516 22.30675 22.49177 22.49755 22.53734 22.54622 22.58796 22.59841 22.63343 22.63994 22.64727 22.66175 22.66574 22.67359 22.76472 31.46721 31.49200 166.79582 191.56958 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 42 43 S P N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.273801 0.618550 -0.657365 -0.673058 -0.320623 -0.298376 0.031200 -0.325876 -0.349154 -0.340528 -0.343376 -0.305894 -0.326120 -0.690353 -0.687836 -0.221841 -0.214912 -0.227030 0.241631 0.206640 0.224966 0.222266 0.319186 0.311035 0.172099 0.209943 0.206215 0.181893 0.189602 0.204797 0.195886 0.198825 0.262575 0.286857 0.206176 0.213715 0.215742 0.218524 0.209824 0.210015 0.231875 0.233737 0.232367 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 S P N N C C C C C C C C C C C C C C -0.273801 0.618550 -0.338179 -0.362023 0.127648 0.148856 0.031200 0.056166 0.038954 0.053871 0.051335 -0.043319 -0.039263 -0.054719 -0.049472 0.010034 0.018825 0.005337 0.00000 1.80792929e-01 8.57394129e-01 -1.49683573e+00 2.52709919e+02 1.30807559e+00 1.86337218e+02 -7.17769087e+00 -2.32255770e+01 1.86555820e+02 -5.3413 -0.0003 0.0001 0.0019 4.3109 6.0859 13.6489 15.6586 28.6058 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7777 13.3657 28.3507 30.4467 38.0848 54.1662 68.4952 88.3682 99.6282 103.5686 114.0951 133.5912 149.4507 163.3144 200.0539 211.9524 219.0767 226.6153 231.2610 248.5014 284.0698 318.4374 359.0448 377.2882 392.4280 398.9548 417.1127 440.0613 493.6270 498.4032 555.5717 578.0896 612.5919 687.9398 702.1216 730.4405 733.9268 757.2713 760.4360 786.6310 805.8182 821.2304 862.6676 899.0241 901.3160 933.1819 936.3730 938.6454 985.9769 986.8879 1005.8851 1010.3162 1014.2236 1019.2869 1072.6725 1074.4648 1075.4953 1080.2269 1087.4769 1107.1270 1115.7230 1117.4811 1129.8469 1139.7233 1173.4592 1185.6485 1210.7569 1215.4763 1258.1327 1263.6001 1276.0689 1284.5756 1285.3579 1291.9304 1306.3182 1334.8838 1338.4113 1356.2314 1358.1360 1378.6572 1386.8171 1389.7322 1390.5137 1394.5727 1425.5514 1459.9436 1462.9293 1466.0824 1466.6316 1473.5734 1474.5090 1477.2368 1477.6038 1484.7930 1486.4660 1492.9217 1585.5980 1594.6068 2943.1576 2953.1954 2958.1682 2960.0791 2969.5531 2972.2172 2973.0511 2974.2021 3005.9361 3008.3685 3020.8945 3024.2089 3042.6206 3046.3493 3069.0414 3071.4077 3072.1826 3074.3393 3122.1311 3126.8992 3137.9528 3150.0977 3165.0052 3465.9988 3542.1840 3.5978 3.7270 3.4452 2.5791 4.9705 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