Gaussian 09 GINC-KIMIK2070 CBGUSER 000100097 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.13809999999984 0 1 AuxInfo=1/0/N:11,19,16,15,17,12,10,18,14,13,9,8,7,6,5,4,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,17.1,19.1/rA:34OO1O1O1NNNN2NCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s10;s6s11;s1s2s10;s3s5;s7s14;s8s12;s6s8;s4s7;s9s18;s10;s11;s11;s5;s15;s15;s6;s16;s7;s17;s1;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32065.inp" -scrdir="/scratch/" chk=000100097.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100097 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 14 15 15 16 17 18 19 19 13 30 13 14 18 10 14 23 12 17 26 15 18 28 16 17 19 33 34 11 13 20 12 21 22 16 15 24 25 27 29 19 31 32 1.3546 0.9809 1.2266 1.2291 1.2291 1.4455 1.3873 1.0161 1.3447 1.3671 1.012 1.4454 1.3873 1.0158 1.3724 1.3145 1.4559 1.0192 1.0191 1.5348 1.5218 1.0968 1.5112 1.0976 1.0986 1.3479 1.5149 1.0943 1.0935 1.0802 1.0807 1.515 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 14 12 12 17 15 15 18 16 19 19 33 5 5 5 11 11 13 10 10 10 12 12 21 6 6 11 1 1 2 3 3 5 7 7 7 14 14 24 8 8 12 6 6 8 4 4 7 9 9 9 18 18 31 1 5 5 5 6 6 6 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 30 14 23 23 17 26 26 18 28 28 17 33 34 34 11 13 20 13 20 20 12 21 22 21 22 22 11 16 16 2 10 10 5 15 15 14 24 25 24 25 25 12 27 27 8 29 29 7 19 19 18 31 32 31 32 32 111.9631 123.2661 117.5077 119.1515 105.9857 127.6989 126.3154 123.2672 117.4177 119.2857 104.7561 109.9133 109.9048 106.5069 111.2119 111.0823 108.3573 109.9899 110.0272 106.0269 112.4998 110.0302 109.7126 108.3892 109.7431 106.2667 121.2917 107.5777 131.1306 122.1869 114.8398 122.9726 125.0553 123.0345 111.8967 108.7495 109.4989 108.4872 111.1758 109.1191 109.7594 109.882 121.2082 128.9098 111.7986 122.1018 126.0996 125.0553 123.0317 111.8993 108.7548 110.4209 109.4032 108.7384 110.9472 108.5735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 14 14 14 23 23 23 10 10 23 23 17 17 26 26 12 12 26 26 18 18 18 28 28 28 15 15 28 28 17 17 16 16 33 33 33 34 34 34 5 5 5 13 13 13 20 20 20 5 5 11 11 20 20 10 10 21 21 22 22 6 6 11 11 3 3 3 5 5 5 4 4 4 7 7 7 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 13 13 10 10 10 10 10 10 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 15 15 18 18 18 18 16 16 17 17 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 19 2 10 11 13 20 11 13 20 3 15 3 15 11 16 11 16 8 29 8 29 14 24 25 14 24 25 4 19 4 19 12 27 6 29 18 31 32 18 31 32 12 21 22 12 21 22 12 21 22 1 2 1 2 1 2 6 16 6 16 6 16 8 27 8 27 7 24 25 7 24 25 9 31 32 9 31 32 0.1007 179.8174 -121.252 115.8853 -0.1984 61.9234 -60.9393 -177.023 0.0029 -178.6918 176.7779 -1.9168 -179.9933 -0.0122 0.0551 -179.9638 -0.0132 -179.9264 179.9393 0.0261 90.0028 -31.6575 -151.4292 -88.0085 150.3313 30.5596 -0.006 -178.6956 177.9699 -0.7197 -0.0395 -179.9971 0.032 179.9411 -58.0622 61.1753 -179.3866 58.8465 178.084 -62.4779 58.1773 179.1383 -64.2894 -178.3341 -57.3731 59.1993 -61.8919 59.0691 175.6415 4.8654 -175.4203 -118.6989 61.0154 122.3768 -57.9089 -122.0745 57.9494 116.0288 -63.9473 0.3749 -179.6012 0.0325 179.9859 -179.989 -0.0356 29.9952 150.6269 -88.1744 -151.2793 -30.6477 90.5511 30.0004 -90.2837 150.375 -151.2791 88.4368 -30.9045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9225 LenP2D= 29593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.80D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00174 0.00200 0.00352 0.00364 0.00613 0.01002 0.01110 0.01442 0.01517 0.01756 0.02225 0.02285 0.02298 0.02490 0.02592 0.03113 0.03417 0.03869 0.04234 0.04386 0.04803 0.05078 0.05185 0.05323 0.05517 0.05800 0.05904 0.06370 0.06638 0.07086 0.09340 0.09664 0.09948 0.10438 0.12912 0.13445 0.14341 0.15439 0.15760 0.15815 0.15957 0.16011 0.16079 0.16228 0.16448 0.19097 0.20064 0.20510 0.22151 0.22830 0.23184 0.23907 0.24390 0.24973 0.25236 0.25911 0.26264 0.27949 0.28193 0.29084 0.29773 0.30840 0.31873 0.33088 0.33751 0.33849 0.34004 0.34059 0.34236 0.34334 0.34469 0.34766 0.35969 0.36037 0.37577 0.38649 0.41255 0.44500 0.44827 0.44900 0.45045 0.45145 0.46905 0.47749 0.48130 0.49068 0.50883 0.51799 0.53037 0.56262 0.61152 0.83039 0.89820 0.92098 1.13732 RFO step: Lambda=-1.77291576D-07. 1 2 3 0.00113456 0.00000113 0.00000000 0.00000049 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.65899 1.88049 2.35473 2.38942 2.41072 2.76763 2.61148 1.93155 2.65246 2.62170 1.95096 2.77338 2.59949 1.92860 2.64929 2.55188 2.76002 1.93667 1.93609 2.97511 2.88988 2.08511 2.83599 2.08764 2.09657 2.65131 2.92656 2.08820 2.08597 2.05722 2.05432 2.92658 2.09161 2.09384 1.91117 2.14805 2.04525 2.08782 1.87430 2.24596 2.15985 2.10441 2.07325 2.08729 1.82783 1.99423 1.98172 1.94979 1.95556 1.95505 1.87537 1.88169 1.90661 1.88819 2.01061 1.87895 1.87793 1.87554 1.94820 1.86641 2.19140 1.83124 2.25912 2.13748 1.94494 2.19844 2.16529 2.12301 1.99484 1.94211 1.90481 1.89231 1.93857 1.88927 1.89560 1.93820 2.11499 2.22999 1.95315 2.14319 2.18681 2.11637 2.13060 2.03588 2.00711 1.90723 1.90015 1.91475 1.87155 1.85689 0.00794 3.08029 -2.08657 2.07927 0.00782 1.12450 -0.99285 -3.06430 0.03685 -3.09431 3.10735 -0.02382 -3.09820 -0.00941 0.12631 -3.06808 0.01009 -3.13941 3.07385 -0.07565 1.17579 -0.96963 -3.03155 -1.76100 2.37676 0.31484 0.03444 -3.13469 2.96960 -0.19953 -0.00010 3.13882 -0.00615 -3.13960 -1.21031 0.95155 2.97292 1.05377 -3.06756 -1.04619 1.24583 -2.94552 -0.93942 -2.87829 -0.78645 1.21965 -0.83022 1.26161 -3.01547 0.50269 -2.71108 -1.65669 1.41273 2.56654 -0.64723 -1.13857 2.06910 3.05091 -0.02461 1.00976 -2.06576 0.00600 -3.13270 3.09197 -0.04673 0.84593 2.97185 -1.23173 -2.30581 -0.17989 1.89971 -0.51153 -2.66940 1.60408 2.65784 0.49996 -1.50974 0.00009 0.00003 -0.00004 0.00001 -0.00011 0.00002 -0.00003 -0.00002 -0.00006 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00006 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00008 0.00005 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00012 -0.00003 -0.00005 0.00000 -0.00020 0.00012 0.00001 -0.00002 -0.00008 0.00004 -0.00002 -0.00002 0.00016 -0.00004 0.00000 -0.00001 -0.00016 0.00008 0.00010 -0.00006 0.00008 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00008 -0.00001 0.00001 0.00000 0.00000 0.00020 0.00000 0.00003 0.00002 -0.00014 0.00001 0.00019 0.00003 0.00010 -0.00012 0.00005 -0.00009 -0.00005 0.00005 0.00016 0.00025 -0.00019 0.00004 -0.00008 -0.00015 0.00010 0.00004 0.00006 0.00007 -0.00015 0.00010 -0.00003 0.00000 0.00000 0.00010 0.00002 -0.00012 -0.00010 -0.00011 0.00021 0.00006 0.00011 -0.00018 0.00005 -0.00005 0.00003 -0.00020 0.00012 0.00005 -0.00005 0.00004 0.00001 -0.00005 0.00006 -0.00001 0.00012 0.00000 -0.00012 -0.00015 0.00026 0.00018 -0.00040 -0.00003 0.00017 0.00025 0.00024 0.00109 0.00100 0.00107 -0.00002 -0.00011 -0.00004 -0.00086 -0.00066 0.00027 0.00047 -0.00011 -0.00016 -0.00019 -0.00025 0.00004 0.00027 0.00013 0.00036 -0.00042 -0.00017 -0.00022 0.00005 0.00030 0.00025 0.00012 0.00017 -0.00036 -0.00030 -0.00020 0.00008 0.00009 -0.00014 -0.00022 -0.00065 -0.00021 -0.00012 -0.00055 -0.00010 0.00051 0.00041 0.00038 0.00050 0.00040 0.00037 0.00064 0.00054 0.00052 0.00118 0.00114 0.00112 0.00108 0.00098 0.00095 -0.00023 -0.00017 -0.00006 0.00000 -0.00004 0.00002 0.00023 -0.00007 0.00018 -0.00012 -0.00066 -0.00083 -0.00081 -0.00087 -0.00103 -0.00101 0.00168 0.00176 0.00178 0.00162 0.00170 0.00172 0.00017 0.00006 -0.00003 0.00002 -0.00005 0.00005 -0.00003 -0.00003 -0.00011 0.00003 0.00002 0.00000 -0.00010 0.00004 -0.00003 0.00000 -0.00003 -0.00011 -0.00012 -0.00007 0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00017 -0.00003 -0.00006 -0.00005 -0.00003 0.00005 0.00008 0.00005 0.00005 -0.00005 -0.00007 0.00002 -0.00010 0.00001 0.00019 0.00003 0.00041 0.00024 0.00001 -0.00021 0.00000 -0.00005 0.00000 0.00013 0.00005 -0.00006 -0.00006 0.00000 -0.00007 0.00011 -0.00001 -0.00009 -0.00015 0.00020 -0.00007 0.00002 -0.00006 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00000 0.00004 0.00005 -0.00019 0.00014 -0.00005 0.00002 -0.00007 0.00022 -0.00018 0.00005 0.00013 -0.00018 0.00132 0.00114 0.00127 -0.00035 -0.00053 -0.00040 -0.00046 -0.00041 0.00125 0.00129 0.00019 0.00032 -0.00039 -0.00026 -0.00019 -0.00010 0.00035 0.00044 0.00025 0.00024 0.00023 0.00110 0.00109 0.00108 0.00021 0.00010 -0.00064 -0.00075 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0.00007 -0.00020 0.00008 0.00004 -0.00005 0.00007 -0.00002 -0.00010 0.00007 0.00004 0.00018 -0.00019 0.00002 -0.00020 0.00029 0.00011 -0.00018 -0.00021 0.00022 0.00038 0.00006 0.00241 0.00214 0.00234 -0.00037 -0.00064 -0.00044 -0.00133 -0.00107 0.00151 0.00176 0.00008 0.00016 -0.00058 -0.00050 -0.00015 0.00017 0.00049 0.00081 -0.00017 0.00007 0.00000 0.00116 0.00140 0.00133 0.00033 0.00027 -0.00100 -0.00106 0.00003 0.00008 0.00007 -0.00026 -0.00001 -0.00017 0.00032 0.00091 0.00075 0.00123 0.00044 0.00037 0.00025 0.00059 0.00052 0.00041 0.00072 0.00065 0.00053 0.00199 0.00164 0.00163 0.00128 0.00155 0.00119 -0.00058 -0.00069 -0.00052 -0.00063 -0.00037 -0.00048 -0.00012 -0.00017 -0.00002 -0.00007 -0.00084 -0.00099 -0.00100 -0.00109 -0.00123 -0.00125 -0.00082 -0.00091 -0.00097 -0.00077 -0.00086 -0.00092 2.65927 1.88052 2.35465 2.38944 2.41048 2.76779 2.61146 1.93150 2.65227 2.62178 1.95097 2.77336 2.59955 1.92860 2.64927 2.55187 2.75982 1.93665 1.93607 2.97498 2.88998 2.08513 2.83604 2.08766 2.09657 2.65135 2.92660 2.08820 2.08595 2.05722 2.05432 2.92696 2.09158 2.09382 1.91113 2.14788 2.04531 2.08809 1.87437 2.24611 2.15967 2.10439 2.07319 2.08715 1.82789 1.99458 1.98200 1.95001 1.95584 1.95498 1.87502 1.88179 1.90661 1.88826 2.01082 1.87885 1.87798 1.87545 1.94820 1.86633 2.19161 1.83126 2.25891 2.13723 1.94503 2.19858 2.16537 2.12306 1.99470 1.94216 1.90477 1.89237 1.93837 1.88935 1.89564 1.93815 2.11507 2.22997 1.95305 2.14326 2.18685 2.11654 2.13040 2.03590 2.00691 1.90752 1.90025 1.91457 1.87134 1.85711 0.00832 3.08035 -2.08415 2.08141 0.01015 1.12413 -0.99349 -3.06474 0.03553 -3.09539 3.10886 -0.02205 -3.09812 -0.00925 0.12573 -3.06858 0.00995 -3.13924 3.07434 -0.07485 1.17562 -0.96956 -3.03154 -1.75984 2.37816 0.31617 0.03477 -3.13441 2.96860 -0.20058 -0.00007 3.13890 -0.00608 -3.13985 -1.21031 0.95138 2.97324 1.05467 -3.06682 -1.04496 1.24627 -2.94515 -0.93916 -2.87770 -0.78593 1.22006 -0.82951 1.26226 -3.01494 0.50468 -2.70944 -1.65506 1.41401 2.56809 -0.64603 -1.13916 2.06841 3.05039 -0.02523 1.00939 -2.06624 0.00588 -3.13287 3.09195 -0.04680 0.84509 2.97086 -1.23274 -2.30690 -0.18112 1.89846 -0.51235 -2.67031 1.60311 2.65707 0.49910 -1.51066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000022 0.004462 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.504734e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 14 15 15 16 17 18 19 19 13 30 13 14 18 10 14 23 12 17 26 15 18 28 16 17 19 33 34 11 13 20 12 21 22 16 15 24 25 27 29 19 31 32 1.4071 0.9951 1.2461 1.2644 1.2757 1.4646 1.3819 1.0221 1.4036 1.3873 1.0324 1.4676 1.3756 1.0206 1.4019 1.3504 1.4605 1.0248 1.0245 1.5744 1.5293 1.1034 1.5007 1.1047 1.1095 1.403 1.5487 1.105 1.1038 1.0886 1.0871 1.5487 1.1068 1.108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 13 10 10 14 12 12 17 15 15 18 16 19 19 33 5 5 5 11 11 13 10 10 10 12 12 21 6 6 11 1 1 2 3 3 5 7 7 7 14 14 24 8 8 12 6 6 8 4 4 7 9 9 9 18 18 31 1 5 5 5 6 6 6 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 30 14 23 23 17 26 26 18 28 28 17 33 34 34 11 13 20 13 20 20 12 21 22 21 22 22 11 16 16 2 10 10 5 15 15 14 24 25 24 25 25 12 27 27 8 29 29 7 19 19 18 31 32 31 32 32 109.5018 123.0742 117.184 119.6232 107.3894 128.684 123.7501 120.5737 118.7887 119.5931 104.727 114.2607 113.5443 111.7147 112.0456 112.0162 107.451 107.8129 109.241 108.1856 115.1997 107.6559 107.5976 107.4608 111.6236 106.9373 125.5581 104.9225 129.4381 122.4685 111.4368 125.9615 124.062 121.6393 114.2959 111.2745 109.1376 108.4211 111.0719 108.2473 108.6098 111.0505 121.1803 127.769 111.9074 122.7959 125.295 121.2589 122.0742 116.6473 114.999 109.2763 108.8704 109.7071 107.2321 106.3918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 30 30 14 14 14 23 23 23 10 10 23 23 17 17 26 26 12 12 26 26 18 18 18 28 28 28 15 15 28 28 17 17 16 16 33 33 33 34 34 34 5 5 5 13 13 13 20 20 20 5 5 11 11 20 20 10 10 21 21 22 22 6 6 11 11 3 3 3 5 5 5 4 4 4 7 7 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 13 13 10 10 10 10 10 10 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 15 15 18 18 18 18 16 16 17 17 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 2 10 11 13 20 11 13 20 3 15 3 15 11 16 11 16 8 29 8 29 14 24 25 14 24 25 4 19 4 19 12 27 6 29 18 31 32 18 31 32 12 21 22 12 21 22 12 21 22 1 2 1 2 1 2 6 16 6 16 6 16 8 27 8 27 7 24 25 7 24 25 9 31 32 9 31 0.4548 176.4877 -119.5515 119.1333 0.4479 64.4291 -56.8861 -175.5715 2.1114 -177.2911 178.0379 -1.3646 -177.5138 -0.539 7.2372 -175.7881 0.5784 -179.8749 176.1187 -4.3346 67.368 -55.5557 -173.6947 -100.898 136.1782 18.0392 1.973 -179.6042 170.1453 -11.4319 -0.006 179.8412 -0.3524 -179.8855 -69.3454 54.5199 170.336 60.3763 -175.7584 -59.9423 71.3809 -168.7658 -53.8245 -164.9138 -45.0605 69.8807 -47.5682 72.2851 -172.7737 28.8019 -155.3334 -94.9212 80.9435 147.0519 -37.0834 -65.2353 118.5507 174.8041 -1.4099 57.8547 -118.3593 0.3439 -179.4907 177.157 -2.6775 48.4681 170.2746 -70.5731 -132.1133 -10.3068 108.8455 -29.3083 -152.9455 91.9072 152.2828 28.6457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:11,19,16,15,17,12,10,18,14,13,9,8,7,6,5,4,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,17.1,19.1/rA:34OO1O1O1NNNN2NCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s10;s6s11;s1s2s10;s3s5;s7s14;s8s12;s6s8;s4s7;s9s18;s10;s11;s11;s5;s15;s15;s6;s16;s7;s17;s1;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260485 0.000000 4.257110 4.833408 0.000000 6.666474 7.675249 4.009733 0.000000 2.615821 3.603505 2.322466 4.164837 0.000000 5.543400 5.497353 4.820773 4.291591 3.640679 0.000000 5.741847 7.010105 2.740871 2.322503 3.585389 5.501437 0.000000 6.771615 6.450460 4.613096 4.235690 4.539948 2.220766 5.456602 0.000000 9.089568 10.119085 5.754329 2.745990 6.638118 6.798587 3.594710 6.128573 0.000000 2.425469 2.419159 2.893187 5.279987 1.445453 3.589512 4.845002 4.436500 7.745713 0.000000 3.483601 3.011140 4.011245 5.464909 2.459745 2.490554 5.662057 3.713182 8.055655 1.534806 0.000000 4.761410 4.426590 3.966289 4.610979 2.954651 1.344732 5.289561 2.226785 7.088920 2.532663 1.511164 0.000000 1.354623 1.226613 3.931833 6.585897 2.446989 4.849089 5.882615 5.896750 9.046405 1.521813 2.503692 3.862711 0.000000 3.607211 4.613970 1.229068 3.517445 1.387287 4.303991 2.406653 4.628321 5.652154 2.492745 3.569601 3.648612 3.519013 0.000000 4.380900 5.842437 2.415708 2.893227 2.405636 4.960409 1.445442 5.417854 4.853447 3.790641 4.709761 4.666369 4.659648 1.514920 0.000000 5.632386 5.135095 3.798749 4.571860 3.617708 2.172546 5.252754 1.372401 6.703605 3.228699 2.603872 1.347910 4.650338 3.868436 4.955809 0.000000 6.685468 6.585746 5.127525 4.040895 4.509459 1.367131 5.583120 1.314544 6.193695 4.556036 3.615225 2.165628 5.949341 4.821067 5.392377 2.128504 0.000000 6.679200 7.774438 3.551751 1.229109 4.262140 5.172402 1.387289 4.906367 2.415143 5.440209 5.931288 5.223068 6.671955 3.264622 2.492751 5.057273 4.965318 0.000000 8.020069 9.029493 4.459654 2.415752 5.630753 6.392660 2.405715 5.707543 1.455857 6.724216 7.241965 6.422848 7.972844 4.490853 3.790711 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3.236608 2.140581 2.906676 4.007565 3.633711 3.973891 3.076023 3.096311 3.564789 4.677065 0.000000 6.150673 5.201522 5.648921 6.093898 5.182152 3.290156 7.442877 2.175065 7.357759 4.172925 3.038170 2.241544 5.076094 5.797797 7.109197 1.088633 3.215088 6.935626 7.798971 4.002771 2.713079 3.794074 5.734646 7.271457 7.949837 4.280533 0.000000 6.720207 7.670557 3.255362 3.216092 4.359616 5.345131 1.020573 7.106271 3.960126 5.590784 6.450787 6.224338 6.664035 3.118687 2.153620 7.212315 5.998276 2.078559 2.630937 5.504229 7.448213 6.679039 4.647549 2.937006 2.332792 4.541373 8.145744 0.000000 7.483386 7.636080 5.148686 3.410790 5.235954 2.177227 5.224882 2.168352 3.445146 5.385162 4.691071 3.288847 6.866815 5.155699 5.711232 3.237832 1.087098 4.113906 4.338201 5.327981 5.395389 5.024885 5.626111 5.861817 6.753405 2.551227 4.234086 5.863656 0.000000 0.995111 2.410890 5.464230 6.884742 3.656404 6.261468 6.911649 7.805895 9.637756 3.294431 4.051339 5.510840 1.976104 4.760322 5.508297 6.626325 7.572121 7.440535 8.977460 4.058800 4.119754 3.837865 3.418136 5.254487 5.598635 6.105842 6.798664 7.597110 8.429625 0.000000 8.386002 9.134722 4.585890 3.319199 5.776576 5.389418 2.606646 6.692374 2.103709 6.821449 7.271250 6.568640 8.153325 4.671712 4.054330 7.244581 5.519821 2.186215 1.106832 6.647039 8.267713 7.544675 6.111454 4.613905 4.568835 4.718543 8.251055 2.321671 4.988629 9.338104 0.000000 8.521703 9.625069 5.512811 2.981486 6.044365 5.535760 2.948249 7.062161 2.099446 7.226513 7.487112 6.836077 8.519398 5.198787 4.289685 7.627580 5.751575 2.154712 1.108012 7.313450 8.555393 7.506785 6.096605 4.425599 4.924987 4.709703 8.698912 3.051799 5.135243 9.473956 1.773400 0.000000 8.549276 8.971768 4.970095 3.193077 5.905866 4.157125 3.972537 4.832544 1.024844 6.578041 6.538060 5.426141 8.080952 5.148794 5.118156 5.726731 3.734892 2.889595 2.100842 6.365902 7.430347 6.888912 6.327965 5.537075 5.959181 3.844438 6.728836 4.176285 2.942491 9.540020 2.424975 2.986849 0.000000 8.595650 9.368879 5.740753 2.778187 6.078622 4.251334 4.150862 5.242702 1.024535 6.898312 6.680957 5.649159 8.353212 5.543284 5.240614 6.106733 3.979961 2.814414 2.092445 6.954104 7.650369 6.761092 6.234845 5.325276 6.174383 3.745602 7.172715 4.576012 3.106405 9.586354 2.987817 2.441244 1.696154 0.000000 0.4715440 0.2653020 0.1857718 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9291 LenP2D= 29868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.88D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.078022392827 -963.191707328119 -0.113684935292 -963.327922326608 -0.136214998489 -962.494921150122 0.833001176486 -963.458087971755 -0.963166821633 -963.514601757446 -0.056513785691 -963.528824547366 -0.014222789920 -963.529120277785 -0.000295730419 -963.529176052568 -0.000055774783 -963.529183887219 -0.000007834651 -963.529100726052 0.000083161167 -963.529100937949 -0.000000211897 -963.529101177526 -0.000000239578 -963.529101436756 -0.000000259229 -963.529101449382 -0.000000012626 -963.529101451028 -0.000000001646 -963.529101451336 -0.000000000308 -963.529101451335 0.000000000001 -963.529101451320 0.000000000015 -963.529101451 19 9.606688732530e+02 -5.202099940533e+03 1.804277792383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27762672e+00 -1.76764786e+00 2.54910598e+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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020290915 -0.017699844 0.020910285 -0.035684289 0.009244524 -0.015744891 -0.000110794 0.002953566 -0.045768462 -0.017349722 0.035687623 0.034294462 0.007283425 0.001119651 -0.006252298 0.012984157 0.014704085 0.032137278 0.008260016 -0.002546101 0.012393939 0.021640368 0.015050951 -0.023391913 0.015612800 0.003954887 -0.004121913 0.000038317 -0.010806846 0.005530169 0.000774195 0.016697624 -0.004377304 -0.062444842 -0.052263468 0.008502126 0.011658379 0.012935475 -0.008637325 -0.018572334 0.002528349 0.043060102 0.008952714 -0.000192638 -0.004311314 0.004097092 -0.002300490 -0.045297796 0.026016057 0.025669286 0.028365623 -0.005148288 -0.046286691 -0.036939182 0.006225961 0.004903465 0.004825667 0.003871306 0.001057955 -0.004913714 -0.006296091 -0.002755403 -0.002598555 -0.001533038 -0.001370869 0.006360022 0.000906716 -0.000767432 0.003851713 0.000912584 0.002086263 0.005805879 -0.003296020 -0.007387827 0.003503279 -0.001477742 -0.001185370 0.004433279 -0.001037683 -0.002384571 -0.004273562 0.001794691 0.000024778 -0.003823222 0.004115621 0.002867502 0.001298926 -0.010685611 -0.004795743 -0.000266373 0.000806348 0.002463102 -0.006986152 0.002008236 -0.006475616 -0.003308671 -0.000592815 0.009970997 -0.001717432 0.005979373 -0.004701173 0.007457332 0.062444842 0.016970732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.569552961321 -963.569592430756 -0.000039469435 -963.569589407422 0.000003023333 -963.569592958006 -0.000003550584 -963.569592982230 -0.000000024223 -963.569593010966 -0.000000028736 -963.569593013060 -0.000000002094 -963.569593013121 -0.000000000061 -963.569593013108 0.000000000014 -963.569593013165 -0.000000000057 -963.569593013 10 9.592855257983e+02 -5.211598080860e+03 1.809620769468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 N 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 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 1.13236 0.85940 0.95281 0.88569 1.14007 1.17003 1.13560 0.36830 0.41215 0.38020 1.13256 0.85912 0.98033 0.85090 1.12274 1.11517 1.13296 0.26614 0.39813 0.34875 1.13253 0.85917 0.97434 0.85907 1.22789 1.11639 1.03196 0.43472 0.39622 0.21775 1.13244 0.85930 0.96015 0.87387 1.18995 1.15748 1.05266 0.36761 0.36646 0.37224 1.15916 0.83114 0.82448 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0.13810 0.14344 0.20751 1.17462 0.81412 0.79931 0.24418 0.90594 0.81380 0.74067 0.02956 0.06714 0.11456 1.17428 0.81427 0.72935 0.65242 0.87289 0.82521 0.95266 0.13178 0.11030 0.24067 0.50093 0.18352 0.50857 0.24095 0.50956 0.26619 0.49047 0.18565 0.51090 0.24571 0.50878 0.23978 0.46623 0.15541 0.51595 0.22595 0.49284 0.18514 0.51360 0.24414 0.47026 0.13963 0.51203 0.26447 0.50902 0.24033 0.49977 0.21283 0.49842 0.20904 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.436611 -0.206815 -0.250054 -0.332145 -0.375033 -0.438797 -0.329385 -0.080341 -0.534894 -0.146655 -0.541522 0.444016 0.163792 0.266240 -0.520140 -0.478475 -0.249406 0.296106 -0.503847 0.315550 0.250480 0.224255 0.323878 0.243392 0.251442 0.378360 0.258096 0.322028 0.242267 0.390114 0.223500 0.250654 0.287406 0.292547 0.00000 3.99124119e-01 -2.96123243e+00 1.83442117e+00 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0.000095012 -0.000016174 0.000045069 0.000006200 0.000010468 -0.000108382 -0.000020996 0.000043099 0.000000996 -0.000007751 -0.000010600 -0.000022288 -0.000018099 0.000030939 -0.000008570 0.000053222 0.000025830 0.000014099 -0.000168520 0.000000604 0.000009535 0.000127177 0.000017632 -0.000006654 0.000019898 -0.000006853 -0.000000238 -0.000002008 0.000003683 0.000001489 -0.000002884 0.000000704 0.000004072 0.000019984 0.000043120 -0.000012907 -0.000002273 0.000006117 -0.000002125 -0.000000538 0.000008280 -0.000002919 0.000024468 0.000003964 0.000006818 -0.000005548 -0.000004370 0.000004986 -0.000001467 0.000013390 -0.000026210 0.000004211 -0.000004486 -0.000003217 -0.000024350 -0.000012849 -0.000008949 -0.000011647 0.000010710 0.000007212 -0.000019645 0.000008842 0.000004473 0.000025849 -0.000016514 0.000006112 0.000025633 -0.000022589 0.000005754 254.13809999999984 AuxInfo=1/0/N:11,19,16,15,17,12,10,18,14,13,9,8,7,6,5,4,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,17.1,19.1/rA:34OO1O1O1NNNN2NCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s10;s6s11;s1s2s10;s3s5;s7s14;s8s12;s6s8;s4s7;s9s18;s10;s11;s11;s5;s15;s15;s6;s16;s7;s17;s1;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000100097 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:11,19,16,15,17,12,10,18,14,13,9,8,7,6,5,4,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,17.1,19.1/rA:34OO1O1O1NNNN2NCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s10;s6s11;s1s2s10;s3s5;s7s14;s8s12;s6s8;s4s7;s9s18;s10;s11;s11;s5;s15;s15;s6;s16;s7;s17;s1;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6569.inp" -scrdir="/scratch/" chk=000100097-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 000100097 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 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000310 0.000079 0.037230 0.012289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.663408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.1221908361 220 516 220 71 71 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 34 34 34 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 0 254.13809999999984 AuxInfo=1/0/N:11,19,16,15,17,12,10,18,14,13,9,8,7,6,5,4,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,17.1,19.1/rA:34OO1O1O1NNNN2NCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s10;s6s11;s1s2s10;s3s5;s7s14;s8s12;s6s8;s4s7;s9s18;s10;s11;s11;s5;s15;s15;s6;s16;s7;s17;s1;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327022 0.000000 4.603823 4.771521 0.000000 5.901370 6.943646 3.709511 0.000000 2.676471 3.639492 2.337923 3.444922 0.000000 5.326512 5.575939 3.849196 2.828170 3.273759 0.000000 5.997269 7.062604 2.934095 2.311029 3.576075 4.519514 0.000000 6.972497 6.558897 5.340647 4.824117 5.228336 2.268547 6.435831 0.000000 8.644935 9.322356 5.310603 2.917147 6.026816 4.499836 3.726874 5.476910 0.000000 2.427208 2.475755 2.895267 4.492239 1.464564 3.300669 4.867276 4.771577 6.874766 0.000000 3.267282 3.210905 4.018564 4.556982 2.520806 2.583084 5.614337 3.776712 6.854995 1.574362 0.000000 4.669990 4.509188 4.035214 4.027177 3.184979 1.403623 5.416410 2.312340 5.849722 2.596689 1.500739 0.000000 1.407076 1.246069 4.000550 5.824736 2.482491 4.740979 5.987024 6.082487 8.339034 1.529258 2.508041 3.869122 0.000000 3.838050 4.587946 1.264427 3.078367 1.381938 3.592390 2.490300 5.490192 5.281596 2.502743 3.609906 3.853107 3.569982 0.000000 4.629849 5.866750 2.459990 2.789720 2.463586 4.437859 1.467610 6.514628 4.966326 3.860371 4.827822 5.015131 4.758836 1.548668 0.000000 5.863133 5.275316 4.963243 5.036688 4.509018 2.225496 6.484588 1.401946 6.309873 3.749216 2.625974 1.403011 4.899330 5.037219 6.247175 0.000000 6.656529 6.659218 4.709261 3.537999 4.586708 1.387345 5.291244 1.350397 4.257747 4.512913 3.703302 2.249188 5.955141 4.707096 5.504274 2.179810 0.000000 6.471539 7.473116 3.520546 1.275700 3.917776 3.794988 1.375591 5.622873 2.538379 5.078836 5.445390 4.945578 6.381143 3.101371 2.469791 5.898005 4.363466 0.000000 8.005616 8.889679 4.652743 2.474678 5.412536 4.747841 2.490296 6.175888 1.460540 6.482799 6.753464 6.022160 7.844408 4.504599 3.865767 6.746278 4.910096 1.548680 0.000000 3.289458 2.686476 2.419635 4.773064 2.081266 3.467063 4.924130 4.602904 6.799437 1.103394 2.200230 2.767843 2.146940 2.551812 4.081316 3.647485 4.466733 5.180234 6.457064 0.000000 3.541706 2.861768 4.778275 5.640190 3.435343 3.438843 6.651498 4.073588 7.822170 2.180385 1.104734 2.113665 2.591138 4.520729 5.825505 2.723761 4.338608 6.512429 7.787421 2.587037 0.000000 3.077547 3.651877 4.643936 4.529640 2.704726 2.923104 5.758256 4.364487 7.058239 2.183039 1.109456 2.170310 2.798552 3.956309 4.906634 3.338295 4.127635 5.544796 6.908107 3.091583 1.779173 0.000000 2.455033 4.017917 3.237749 3.487904 1.022132 3.656259 3.779259 5.753424 6.300094 2.134828 2.858938 3.651044 2.775295 2.085883 2.578109 5.043448 5.028808 4.083086 5.626376 2.993603 3.788918 2.623664 0.000000 4.389601 5.982251 3.349383 2.710537 2.533205 4.484264 2.106730 6.702317 5.248525 3.995774 4.769644 5.072297 4.783514 2.202279 1.105028 6.393444 5.647090 2.737264 4.194998 4.486910 5.801478 4.595662 2.201886 0.000000 4.836007 6.084472 2.836967 3.858886 3.099094 5.466458 2.096712 7.486403 5.804732 4.412929 5.592624 5.926891 5.056992 2.165040 1.103848 7.151375 6.532204 3.360955 4.582534 4.560564 6.513269 5.696755 3.206747 1.793902 0.000000 5.129958 5.762955 3.530943 1.853030 2.854582 1.032406 3.648064 3.244641 3.989338 3.336614 2.953605 2.201699 4.767861 3.039524 3.602613 3.236608 2.140580 2.906676 4.007566 3.633711 3.973891 3.076023 3.096311 3.564789 4.677065 0.000000 6.150673 5.201521 5.648921 6.093898 5.182151 3.290156 7.442877 2.175065 7.357760 4.172925 3.038170 2.241544 5.076094 5.797796 7.109197 1.088633 3.215089 6.935626 7.798971 4.002770 2.713078 3.794074 5.734646 7.271457 7.949837 4.280532 0.000000 6.720208 7.670558 3.255362 3.216092 4.359617 5.345131 1.020573 7.106272 3.960126 5.590784 6.450787 6.224338 6.664035 3.118688 2.153620 7.212315 5.998276 2.078559 2.630937 5.504230 7.448213 6.679039 4.647549 2.937006 2.332792 4.541373 8.145744 0.000000 7.483387 7.636080 5.148686 3.410790 5.235954 2.177227 5.224882 2.168353 3.445146 5.385163 4.691071 3.288848 6.866816 5.155700 5.711232 3.237832 1.087099 4.113905 4.338201 5.327981 5.395390 5.024886 5.626112 5.861817 6.753405 2.551227 4.234087 5.863656 0.000000 0.995111 2.410891 5.464231 6.884742 3.656403 6.261469 6.911649 7.805895 9.637757 3.294431 4.051339 5.510840 1.976104 4.760322 5.508297 6.626325 7.572120 7.440536 8.977460 4.058800 4.119754 3.837865 3.418136 5.254487 5.598636 6.105841 6.798663 7.597111 8.429626 0.000000 8.386002 9.134722 4.585890 3.319200 5.776576 5.389418 2.606647 6.692374 2.103710 6.821448 7.271250 6.568640 8.153325 4.671712 4.054330 7.244581 5.519821 2.186215 1.106832 6.647039 8.267713 7.544675 6.111454 4.613905 4.568835 4.718543 8.251055 2.321671 4.988629 9.338104 0.000000 8.521703 9.625069 5.512811 2.981486 6.044365 5.535760 2.948250 7.062161 2.099446 7.226513 7.487112 6.836077 8.519397 5.198787 4.289685 7.627579 5.751575 2.154711 1.108013 7.313450 8.555393 7.506785 6.096605 4.425599 4.924986 4.709703 8.698912 3.051799 5.135243 9.473956 1.773401 0.000000 8.549277 8.971767 4.970095 3.193077 5.905867 4.157125 3.972537 4.832544 1.024844 6.578041 6.538060 5.426141 8.080952 5.148794 5.118155 5.726731 3.734892 2.889594 2.100842 6.365902 7.430347 6.888913 6.327965 5.537075 5.959180 3.844439 6.728836 4.176285 2.942491 9.540021 2.424975 2.986849 0.000000 8.595651 9.368879 5.740753 2.778187 6.078623 4.251334 4.150862 5.242702 1.024535 6.898312 6.680957 5.649160 8.353212 5.543285 5.240614 6.106733 3.979961 2.814413 2.092445 6.954105 7.650369 6.761092 6.234845 5.325276 6.174383 3.745603 7.172716 4.576012 3.106405 9.586354 2.987817 2.441244 1.696154 0.000000 C10H15N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:11,19,16,15,17,12,10,18,14,13,9,8,7,6,5,4,3,1,2/CRV:3.3,5.3,6.3,8.3,9.3,10.3,12.2,16.1,17.1,19.1/rA:34OO1O1O1NNNN2NCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s10;s6s11;s1s2s10;s3s5;s7s14;s8s12;s6s8;s4s7;s9s18;s10;s11;s11;s5;s15;s15;s6;s16;s7;s17;s1;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715440 0.2653019 0.1857718 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= 10440 NPrTT= 53745 LenC2= 9291 LenP2D= 29868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.88D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -963.143136715014 -963.240429065077 -0.097292350063 -963.350535600521 -0.110106535444 -962.556256230771 0.794279369750 -963.507032578762 -0.950776347991 -963.545715857198 -0.038683278436 -963.568399820172 -0.022683962974 -963.569544719567 -0.001144899395 -963.569689999398 -0.000145279831 -963.569698206247 -0.000008206849 -963.569566616472 0.000131589775 -963.569565460705 0.000001155767 -963.569567254283 -0.000001793579 -963.569567317217 -0.000000062934 -963.569567370651 -0.000000053433 -963.569567375418 -0.000000004767 -963.569567375828 -0.000000000411 -963.569567375947 -0.000000000118 -963.569567375926 0.000000000020 -963.569567376 19 9.592856752202e+02 -5.211598480411e+03 1.809621046979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.34D+02 5.86D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.04D+02 3.08D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.33D-01 6.32D-02. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.17D-04 2.73D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.79D-08 2.27D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.89D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.07D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.122 -6.627 163.460 -3.280 7.407 110.751 289.615 -3.845 279.994 -6.355 21.704 233.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2414.900S 2017-07-26T08:07:44.000+02:00 -18.83504 -18.78942 -18.76611 -18.75286 -14.06175 -14.05125 -14.03109 -13.99022 -13.97009 -10.05860 -10.02598 -10.02318 -9.97782 -9.97511 -9.95566 -9.93515 -9.93212 -9.93111 -9.89995 -1.03916 -0.97956 -0.96653 -0.96034 -0.91612 -0.87577 -0.87371 -0.81980 -0.78089 -0.74557 -0.70485 -0.67872 -0.63795 -0.61905 -0.58256 -0.57035 -0.55714 -0.53790 -0.52403 -0.51104 -0.49030 -0.47681 -0.47214 -0.46537 -0.44355 -0.43741 -0.43024 -0.42426 -0.41245 -0.40684 -0.40444 -0.38421 -0.37524 -0.37236 -0.37067 -0.36266 -0.35988 -0.35296 -0.34929 -0.34352 -0.34047 -0.33275 -0.29878 -0.26700 -0.25893 -0.24372 -0.23423 -0.23155 -0.22267 -0.19764 -0.19630 -0.18965 -0.07552 -0.05836 -0.04592 -0.00553 0.01242 0.03127 0.03202 0.03925 0.05132 0.08430 0.09280 0.09708 0.10168 0.10420 0.11397 0.11690 0.12263 0.12369 0.13540 0.14095 0.14981 0.15075 0.15861 0.16062 0.16261 0.17495 0.17855 0.18210 0.19487 0.19814 0.20588 0.22418 0.23298 0.25225 0.25849 0.26065 0.26654 0.27737 0.28227 0.28886 0.29666 0.30501 0.31128 0.31537 0.32454 0.33078 0.33570 0.34234 0.34688 0.35680 0.36940 0.37814 0.38376 0.39491 0.40191 0.41256 0.42188 0.43954 0.44710 0.45565 0.46214 0.47643 0.47670 0.48763 0.49266 0.49740 0.50552 0.52354 0.53067 0.54366 0.56735 0.57498 0.58099 0.58986 0.59382 0.60849 0.61218 0.61791 0.63539 0.64806 0.66293 0.68664 0.71035 0.72163 0.74907 0.75088 0.76581 0.77192 0.79117 0.80007 0.80829 0.81988 0.82411 0.83194 0.84485 0.85666 0.88769 0.89882 0.91175 0.92261 0.92876 0.93955 0.96809 0.97201 0.97930 0.98593 1.00905 1.02806 1.04934 1.06652 1.09459 1.10409 1.12408 1.13146 1.16162 1.17112 1.21248 1.23631 1.28391 1.29844 1.34458 1.37080 1.42949 1.45784 1.48962 1.50053 1.59990 1.66617 1.68155 1.74341 22.35038 22.36903 22.42562 22.47284 22.49566 22.55642 22.57560 22.58565 22.63825 22.68300 31.43130 31.45938 31.46925 31.50007 31.54076 41.43077 41.51402 41.52624 41.56043 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.436601 -0.206819 -0.250121 -0.332211 -0.374983 -0.438756 -0.329430 -0.080345 -0.534917 -0.146960 -0.541410 0.443937 0.163853 0.266440 -0.520308 -0.478451 -0.249324 0.296290 -0.503793 0.315579 0.250490 0.224238 0.323866 0.243428 0.251462 0.378347 0.258078 0.322027 0.242210 0.390120 0.223477 0.250646 0.287407 0.292534 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 O O O O N N N N N C C C C C C C C C C -0.046481 -0.206819 -0.250121 -0.332211 -0.051117 -0.060409 -0.007403 -0.080345 0.045024 0.168620 -0.066682 0.443937 0.163853 0.266440 -0.025419 -0.220373 -0.007113 0.296290 -0.029670 0.00000 -2.47201578e-01 -3.15059581e+00 -1.51793845e+00 1.84122128e+02 -6.62650427e+00 1.63460323e+02 -3.27976212e+00 7.40698338e+00 1.10751157e+02 -5.2008 -0.0011 -0.0010 -0.0009 3.0306 6.0738 24.6356 27.0298 29.3970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9031 26.8954 29.3605 36.6307 50.7446 60.9513 76.7656 94.5729 104.3530 134.1485 145.3826 166.7654 203.9026 242.2013 260.4030 268.2926 285.8999 303.7507 322.1533 345.8529 403.9050 447.1988 507.4468 537.3940 553.2790 572.3981 579.4989 584.2605 602.7564 623.0217 636.9079 656.3146 684.7841 704.9221 745.2170 752.2703 780.4855 816.3630 843.8435 856.7927 865.7112 884.1145 894.2020 916.3358 917.8110 987.5366 1003.5766 1004.2039 1049.5403 1077.4911 1098.9979 1105.8478 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