Gaussian 09 GINC-KIMIK2031 CBGUSER 000198109 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.14606099999986 0 1 AuxInfo=1/0/N:12,13,17,9,10,15,14,16,11,8,7,6,3,4,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:32S1P4OOOON2N2CCC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s4;s5s7;s9;s10;s11;s14;s6s8s15;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3826.inp" -scrdir="/scratch/" chk=000198109.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198109 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 2 2 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 (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 1 2 2 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 17 17 17 2 3 4 5 9 10 11 16 17 8 11 16 12 18 19 13 20 21 14 22 23 24 25 26 27 15 28 16 29 30 31 32 1.8995 1.6256 1.6401 1.7375 1.4667 1.4667 1.3567 1.3614 1.4601 1.3086 1.3708 1.3699 1.515 1.1103 1.1081 1.5169 1.1077 1.1064 1.4164 1.0969 1.0999 1.1 1.0951 1.0994 1.0991 1.3806 1.0891 1.4295 1.0902 1.0952 1.0959 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 16 8 7 3 3 3 12 12 18 4 4 4 13 13 20 5 5 7 9 9 9 22 22 23 10 10 10 25 25 26 11 11 15 14 14 16 6 6 8 6 6 6 30 30 31 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 9 10 11 17 11 16 12 18 19 18 19 19 13 20 21 20 21 21 7 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 8 15 15 30 31 32 31 32 32 124.9781 116.519 114.0395 96.1202 106.6556 92.7409 117.7451 116.6663 107.7778 116.8376 120.817 118.4803 110.1399 99.3349 111.3931 112.3986 113.3687 109.3717 102.6556 109.4556 109.0848 112.1277 112.1697 110.9799 112.0412 124.2814 123.6774 111.0867 112.7852 111.3538 106.8533 107.2561 107.2111 111.5499 111.0212 111.0727 108.3596 108.3048 106.3356 115.8867 120.7315 123.3818 117.739 122.729 119.5319 121.0149 115.5886 123.3957 110.0113 101.2709 109.9125 112.0714 111.0245 112.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 17 17 16 16 16 11 8 8 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 7 7 11 11 28 28 14 14 29 29 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 11 11 16 16 17 17 17 8 11 11 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 18 19 13 20 21 7 14 8 15 30 31 32 16 5 14 6 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 6 8 6 8 -3.757 -132.2973 132.9832 46.2022 -179.5432 -72.4622 67.1234 -74.9355 -172.1586 81.0155 -160.8465 -45.6694 179.6791 -61.0625 60.5401 8.3878 -171.5273 -1.6824 178.6423 -59.9618 -178.6701 62.5875 0.4353 -179.8035 0.1122 179.6137 -0.737 155.8038 -84.262 36.3234 46.0477 165.9819 -73.4326 -78.6259 41.3083 161.8937 -179.252 -58.284 59.8143 63.3728 -175.6592 -57.5609 -62.2926 58.6754 176.7736 179.5358 -0.4211 -0.3696 179.6735 0.0807 -179.8363 -179.9637 0.1193 -179.8671 0.4662 0.0527 -179.6141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8656 LenP2D= 26539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.97D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00367 0.00544 0.00649 0.00813 0.00897 0.01780 0.01856 0.01995 0.02079 0.02120 0.02189 0.02218 0.02265 0.02810 0.02911 0.05072 0.05125 0.05564 0.05583 0.05623 0.05686 0.05778 0.05811 0.06049 0.10101 0.10646 0.11036 0.11622 0.11965 0.13271 0.13406 0.13987 0.15675 0.15776 0.15904 0.15997 0.16000 0.16002 0.16005 0.16015 0.16038 0.16086 0.16438 0.17105 0.17357 0.19035 0.22063 0.22423 0.22495 0.22669 0.24140 0.24666 0.25052 0.25093 0.25942 0.27324 0.30510 0.30710 0.31188 0.32593 0.32835 0.32858 0.32977 0.33530 0.33692 0.33749 0.33771 0.33918 0.34089 0.34160 0.34253 0.34350 0.34555 0.34801 0.34981 0.36039 0.36768 0.37485 0.39643 0.40793 0.42194 0.44875 0.47525 0.48415 0.49335 0.50938 0.53124 0.58517 0.61363 RFO step: Lambda=-3.10154662D-08. 1 2 3 0.00116381 0.00000127 0.00000000 0.00000086 0.00000002 0.00000002 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 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 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 3.89485 3.22741 3.24016 3.42833 2.84170 2.82606 2.61430 2.60834 2.79920 2.60002 2.56369 2.57202 2.88732 2.08361 2.08625 2.88193 2.09237 2.08953 2.69291 2.09144 2.08500 2.08543 2.08965 2.08427 2.08410 2.63385 2.06350 2.69935 2.06420 2.08433 2.07741 2.08447 2.12643 2.06433 2.00410 1.67554 1.86186 1.65145 2.08903 2.06140 2.07142 2.03745 2.09022 2.06770 1.92842 1.78709 1.89994 1.95827 1.97740 1.90259 1.84596 1.90106 1.89279 1.95711 1.95551 1.90884 2.04885 2.07660 2.15766 1.90765 1.93861 1.93510 1.88920 1.89020 1.90188 1.91471 1.93172 1.93179 1.89442 1.89610 1.89428 2.04132 2.10035 2.14152 2.04979 2.14026 2.09312 2.07796 2.04556 2.15966 1.92759 1.81862 1.92780 1.94431 1.90136 1.94346 -0.47077 -2.71795 1.87812 0.82731 3.11735 -1.29245 1.13406 -1.27774 -2.98265 1.61049 -2.58394 -0.57144 -2.98678 -0.88004 1.19591 0.23102 -2.92353 -0.00985 3.13239 -1.03840 -3.12818 1.06611 -0.00390 3.13482 0.00684 3.13966 -0.00263 3.02775 -1.17207 0.94532 1.04549 3.12885 -1.03694 -1.11823 0.96514 3.08253 -3.12993 -1.03989 1.06108 1.08338 -3.10975 -1.00879 -1.07090 1.01914 3.12011 -3.13077 0.01106 -0.00299 3.13883 -0.00334 -3.14089 3.13801 0.00047 -3.13600 0.00628 0.00166 -3.13925 -0.00002 -0.00005 -0.00001 0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00010 -0.00001 0.00016 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00019 0.00000 -0.00017 -0.00017 0.00012 0.00000 0.00017 0.00008 0.00012 -0.00002 0.00002 -0.00001 0.00013 -0.00012 0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00005 -0.00004 0.00010 -0.00006 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00096 -0.00093 -0.00090 -0.00035 -0.00024 -0.00015 -0.00035 -0.00058 -0.00042 -0.00125 -0.00129 -0.00132 -0.00002 -0.00001 -0.00001 0.00068 0.00068 -0.00010 0.00004 0.00002 0.00003 0.00004 0.00000 0.00004 0.00004 0.00009 -0.00006 0.00044 0.00032 0.00038 0.00053 0.00040 0.00046 0.00054 0.00041 0.00048 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00007 0.00007 -0.00009 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 -0.00012 -0.00007 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00014 0.00004 -0.00001 0.00007 -0.00026 -0.00001 0.00005 -0.00003 0.00007 0.00009 -0.00003 0.00004 0.00005 -0.00007 -0.00006 0.00002 -0.00001 0.00005 0.00000 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00007 -0.00006 -0.00001 -0.00006 0.00007 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00052 0.00031 0.00034 -0.00026 0.00000 -0.00026 -0.00013 -0.00006 -0.00010 -0.00043 -0.00042 -0.00042 0.00006 0.00005 0.00007 0.00009 -0.00004 -0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00013 0.00000 0.00014 0.00001 -0.00008 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 -0.00012 -0.00010 -0.00006 0.00007 0.00006 0.00007 0.00005 0.00004 0.00005 0.00011 0.00009 0.00010 0.00015 0.00012 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00012 0.00001 -0.00010 0.00002 -0.00006 -0.00014 -0.00002 0.00014 -0.00014 -0.00012 -0.00005 0.00001 0.00000 -0.00001 0.00005 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00033 0.00004 -0.00018 -0.00009 -0.00015 -0.00001 0.00023 0.00006 0.00019 0.00007 -0.00001 0.00004 0.00018 -0.00019 -0.00005 -0.00001 -0.00002 0.00007 -0.00003 0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00009 -0.00006 -0.00003 -0.00011 0.00002 0.00006 -0.00004 0.00004 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00045 -0.00062 -0.00056 -0.00061 -0.00025 -0.00041 -0.00048 -0.00063 -0.00051 -0.00168 -0.00171 -0.00175 0.00004 0.00004 0.00006 0.00076 0.00064 -0.00016 0.00010 0.00003 0.00003 0.00003 -0.00001 -0.00009 0.00004 0.00022 -0.00005 0.00036 0.00025 0.00035 0.00049 0.00038 0.00048 0.00042 0.00031 0.00041 0.00008 0.00006 0.00007 0.00005 0.00003 0.00004 0.00009 0.00007 0.00009 0.00013 0.00011 0.00000 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 -0.00019 0.00008 -0.00020 0.00007 3.89479 3.22727 3.24015 3.42847 2.84156 2.82594 2.61425 2.60835 2.79920 2.60001 2.56374 2.57206 2.88734 2.08363 2.08626 2.88194 2.09237 2.08954 2.69289 2.09142 2.08501 2.08542 2.08965 2.08426 2.08409 2.63387 2.06349 2.69931 2.06420 2.08432 2.07741 2.08446 2.12676 2.06437 2.00393 1.67545 1.86171 1.65144 2.08925 2.06145 2.07161 2.03751 2.09020 2.06773 1.92861 1.78690 1.89989 1.95826 1.97738 1.90265 1.84593 1.90110 1.89282 1.95710 1.95549 1.90882 2.04894 2.07654 2.15763 1.90754 1.93864 1.93516 1.88915 1.89024 1.90192 1.91469 1.93172 1.93182 1.89442 1.89610 1.89428 2.04136 2.10036 2.14147 2.04979 2.14022 2.09317 2.07797 2.04558 2.15964 1.92758 1.81859 1.92782 1.94433 1.90136 1.94347 -0.47122 -2.71857 1.87756 0.82670 3.11710 -1.29286 1.13358 -1.27837 -2.98317 1.60881 -2.58565 -0.57318 -2.98674 -0.88000 1.19598 0.23178 -2.92289 -0.01001 3.13249 -1.03837 -3.12815 1.06614 -0.00391 3.13473 0.00688 3.13989 -0.00268 3.02812 -1.17182 0.94568 1.04597 3.12922 -1.03647 -1.11780 0.96545 3.08294 -3.12985 -1.03982 1.06115 1.08343 -3.10972 -1.00875 -1.07081 1.01922 3.12019 -3.13064 0.01117 -0.00300 3.13882 -0.00339 -3.14093 3.13798 0.00044 -3.13619 0.00636 0.00146 -3.13918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.005829 0.001164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.596745e-08 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 1 2 2 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 17 17 17 2 3 4 5 9 10 11 16 17 8 11 16 12 18 19 13 20 21 14 22 23 24 25 26 27 15 28 16 29 30 31 32 2.0611 1.7079 1.7146 1.8142 1.5038 1.4955 1.3834 1.3803 1.4813 1.3759 1.3566 1.3611 1.5279 1.1026 1.104 1.5251 1.1072 1.1057 1.425 1.1067 1.1033 1.1036 1.1058 1.1029 1.1029 1.3938 1.092 1.4284 1.0923 1.103 1.0993 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 4 2 2 2 16 8 7 3 3 3 12 12 18 4 4 4 13 13 20 5 5 7 9 9 9 22 22 23 10 10 10 25 25 26 11 11 15 14 14 16 6 6 8 6 6 6 30 30 31 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 9 10 11 17 11 16 12 18 19 18 19 19 13 20 21 20 21 21 7 14 14 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 8 15 15 30 31 32 31 32 32 121.8357 118.2772 114.8266 96.0016 106.6768 94.6209 119.6924 118.1093 118.6836 116.7371 119.7605 118.4702 110.4906 102.3926 108.8583 112.2008 113.2968 109.0102 105.7657 108.9226 108.4488 112.134 112.0424 109.3682 117.3902 118.9806 123.6247 109.3003 111.0742 110.8728 108.2431 108.3004 108.9699 109.7049 110.6797 110.6835 108.5421 108.6383 108.5342 116.959 120.3411 122.6999 117.4444 122.628 119.9271 119.0585 117.2019 123.7396 110.4425 104.1992 110.455 111.401 108.9401 111.3522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 17 17 16 16 16 11 8 8 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 7 7 11 11 28 28 14 14 29 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 11 11 16 16 17 17 17 8 11 11 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 10 10 10 11 11 11 12 18 19 13 20 21 7 14 8 15 30 31 32 16 5 14 6 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 15 28 15 28 16 29 16 29 6 8 6 -26.9732 -155.727 107.6084 47.4013 178.611 -74.0519 64.9767 -73.2089 -170.8933 92.2744 -148.0486 -32.741 -171.1299 -50.4225 68.5206 13.2362 -167.506 -0.5644 179.4729 -59.4958 -179.2317 61.0837 -0.2232 179.6121 0.3919 179.8893 -0.1505 173.4775 -67.1546 54.163 59.9019 179.2698 -59.4125 -64.0697 55.2982 176.6159 -179.332 -59.581 60.7952 62.0734 -178.1757 -57.7994 -61.3583 58.3927 178.769 -179.3799 0.6334 -0.1713 179.842 -0.1914 -179.9596 179.795 0.0267 -179.6795 0.3597 0.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.14606099999986 AuxInfo=1/0/N:12,13,17,9,10,15,14,16,11,8,7,6,3,4,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:32S1P4OOOON2N2CCC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s4;s5s7;s9;s10;s11;s14;s6s8s15;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.899502 0.000000 3.129019 1.625562 0.000000 3.013344 1.640142 2.429201 0.000000 3.052223 1.737523 2.698243 2.445731 0.000000 6.077454 5.984921 6.061251 7.482435 5.373067 0.000000 2.993434 2.441373 2.707059 3.971301 2.261793 3.554404 0.000000 3.923619 3.706344 3.764965 5.269041 3.489361 2.377377 1.308648 0.000000 3.408347 2.648274 1.466657 3.655114 3.908682 6.029706 3.089552 3.765245 0.000000 3.379860 2.645824 3.830955 1.466672 3.005062 8.194754 4.831113 6.116495 4.992978 0.000000 3.390398 2.509808 3.146555 3.676979 1.356708 4.025162 1.370830 2.330191 4.015525 4.294189 0.000000 3.694804 3.314980 2.444676 3.899072 4.899379 7.396173 4.395519 5.111511 1.515002 5.123471 5.252027 0.000000 4.786239 3.886410 4.701365 2.329608 4.211348 9.536251 6.140263 7.446118 5.891298 1.516927 5.560084 5.834626 0.000000 4.618097 3.891968 4.493664 4.896467 2.451895 3.616222 2.457416 2.827220 5.333323 5.310923 1.416442 6.634418 6.517351 0.000000 5.292100 4.821949 5.229280 6.043682 3.651163 2.361743 2.781185 2.464968 5.769005 6.551890 2.370596 7.152994 7.815109 1.380552 0.000000 4.956181 4.700967 4.885993 6.156177 4.011827 1.361354 2.301975 1.369942 5.064619 6.855614 2.664337 6.449520 8.182775 2.405525 1.429512 0.000000 6.292909 6.398394 6.291224 7.986720 6.159259 1.460142 4.038180 2.729711 5.910828 8.813121 4.886276 7.166970 10.169575 4.809380 3.698283 2.404185 0.000000 4.458773 3.467703 1.977922 4.345185 4.435976 6.096866 3.535751 4.030878 1.110316 5.765160 4.429398 2.193166 6.537579 5.620612 5.958772 5.231058 5.939453 0.000000 3.095900 2.822070 2.136479 4.177990 3.944203 5.209328 2.559031 2.981508 1.108083 5.369591 3.741492 2.203365 6.468411 4.986456 5.222520 4.340545 4.980234 1.810202 0.000000 2.959264 2.893350 4.215529 2.111990 3.577318 8.390032 5.065758 6.287083 5.138055 1.107739 4.716429 5.073692 2.189529 5.779980 6.921842 7.099161 8.901991 6.050379 5.394276 0.000000 3.627673 2.882858 4.201341 2.106294 2.588192 7.763288 4.638332 5.884252 5.453673 1.106423 3.833597 5.837020 2.189041 4.622949 5.920979 6.421849 8.536932 6.177382 5.700675 1.824529 0.000000 4.616787 4.365795 3.368253 4.984037 5.897839 7.811050 5.137075 5.654277 2.166638 6.211779 6.122780 1.096939 6.871317 7.464066 7.847945 7.004422 7.394406 2.466693 2.681453 6.131869 6.933833 0.000000 3.095510 3.264276 2.937318 3.883276 4.964511 7.536164 4.505342 5.239232 2.189892 4.877010 5.351058 1.099880 5.697088 6.746153 7.281035 6.582829 7.299724 3.112996 2.485963 4.596830 5.622957 1.764254 0.000000 4.159022 3.465237 2.555660 3.567210 5.017946 8.163076 4.969455 5.842150 2.172268 4.800294 5.606019 1.099965 5.244791 6.996490 7.673162 7.127137 8.056000 2.640580 3.100214 4.857034 5.623449 1.768913 1.770768 0.000000 5.441452 4.773497 5.734537 3.319681 4.954233 10.257843 6.956306 8.247852 6.911791 2.172731 6.282988 6.822427 1.095130 7.121749 8.444060 8.907276 10.949373 7.598960 7.425521 2.571482 2.564561 7.858087 6.588546 6.253677 0.000000 5.371684 4.126878 4.701000 2.557662 4.177313 9.529232 6.211139 7.511669 6.009308 2.169404 5.523937 6.111869 1.099433 6.387116 7.714120 8.170739 10.233931 6.492372 6.666370 3.102992 2.536357 7.129425 6.162549 5.460945 1.779480 0.000000 4.963990 4.141494 4.725544 2.571402 4.835035 10.033909 6.531897 7.826720 5.747337 2.169801 6.152528 5.428182 1.099106 7.242343 8.483481 8.699785 10.536137 6.389874 6.426272 2.530168 3.102781 6.394966 5.289275 4.713399 1.778600 1.759699 0.000000 5.230722 4.405445 5.118894 5.102094 2.743396 4.533615 3.432698 3.914310 6.135665 5.303995 2.183795 7.376194 6.384436 1.089067 2.178647 3.424283 5.811808 6.421902 5.904038 5.873223 4.457851 8.266987 7.480193 7.617774 6.876203 6.171200 7.225800 0.000000 6.311166 5.875852 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6.905201 7.505334 10.895697 10.048000 10.330550 6.054145 4.504201 1.804740 1.817294 0.000000 0.6752549 0.2388233 0.2009630 -18.77645 -14.05414 -14.04889 -10.01252 -10.01202 -9.95310 -9.95040 -9.95033 -9.94836 -9.94715 -9.88047 -9.88043 -7.64990 -6.48003 -5.67489 -5.66257 -5.66151 -4.69610 -4.69573 -4.69495 -1.03723 -1.01398 -0.98337 -0.96090 -0.94586 -0.77727 -0.75599 -0.72482 -0.68785 -0.68024 -0.67341 -0.62505 -0.59938 -0.59223 -0.55370 -0.54366 -0.50507 -0.49792 -0.48064 -0.46380 -0.44357 -0.42629 -0.42457 -0.41964 -0.41324 -0.40356 -0.39623 -0.38675 -0.38298 -0.36511 -0.35744 -0.35194 -0.33836 -0.33523 -0.32452 -0.32010 -0.31530 -0.31422 -0.30210 -0.29012 -0.28516 -0.27700 -0.26447 -0.24582 -0.22480 -0.21884 -0.21182 -0.19241 -0.09518 -0.05828 -0.02497 0.01836 0.03617 0.04163 0.05504 0.06627 0.08654 0.09147 0.09401 0.11010 0.11245 0.11836 0.12816 0.13348 0.14152 0.14835 0.15684 0.16228 0.17378 0.17493 0.17612 0.18241 0.18675 0.19627 0.20045 0.20315 0.20645 0.21114 0.21743 0.21954 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0.14707 0.22013 0.19234 1.17435 0.81416 0.75658 0.50186 0.91398 0.94017 0.77975 -0.00661 0.16727 0.21784 1.17436 0.81415 0.75970 0.49939 0.95140 0.90565 0.76800 0.08872 0.08465 0.20860 1.17439 0.81416 0.78559 0.25231 0.80231 0.90946 0.82805 -0.02639 0.09953 0.19285 1.17435 0.81426 0.75551 0.67392 0.97101 0.70755 0.96328 0.19169 0.06355 0.19126 0.51325 0.26408 0.50734 0.23426 0.51138 0.26378 0.51406 0.25941 0.51090 0.27135 0.50901 0.24746 0.50762 0.24943 0.51225 0.28225 0.50993 0.25486 0.51018 0.25685 0.50971 0.21783 0.50933 0.21794 0.51280 0.24280 0.51534 0.25310 0.51356 0.24538 -2.7141 0.7644 0.3489 2.8412 -102.2085 -99.5335 -122.4098 3.6000 -0.3795 -0.4269 5.8421 8.5171 -14.3592 3.6000 -0.3795 -0.4269 -119.1629 10.4820 -5.6264 -41.6871 1.4914 -17.9280 -49.8149 1.8476 8.6739 -11.0927 -4791.4486 -1547.0893 -588.7650 152.7596 -108.0044 -110.3789 -41.8139 -141.9668 -33.4867 -1001.4447 -969.5085 -376.1371 15.2215 -50.7709 -4.6424 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 0 263.14606099999986 AuxInfo=1/0/N:12,13,17,9,10,15,14,16,11,8,7,6,3,4,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:32S1P4OOOON2N2CCC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s4;s5s7;s9;s10;s11;s14;s6s8s15;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061066 0.000000 3.298234 1.707871 0.000000 3.245960 1.714621 2.543444 0.000000 3.267914 1.814195 2.826030 2.594693 0.000000 6.817064 6.497919 6.679486 7.918067 5.461259 0.000000 3.615103 2.921700 3.179143 4.433255 2.341200 3.613706 0.000000 4.693032 4.278958 4.387605 5.808772 3.609821 2.362735 1.375872 0.000000 3.636827 2.778926 1.503761 3.950071 3.865383 6.424512 3.243415 4.125215 0.000000 3.650172 2.755481 3.981605 1.495487 3.206297 8.590584 5.306457 6.647905 5.325117 0.000000 3.772412 2.759431 3.437044 3.916012 1.383429 4.078425 1.356645 2.363589 4.029934 4.551832 0.000000 3.910561 3.569172 2.490856 4.481553 5.047946 7.744864 4.601386 5.447157 1.527907 5.779277 5.378761 0.000000 4.999974 4.026611 4.889061 2.408655 4.520502 9.974326 6.667221 8.025346 6.284532 1.525053 5.899559 6.573824 0.000000 4.972107 4.078237 4.798614 4.995787 2.419696 3.656966 2.451991 2.828725 5.400761 5.377419 1.425024 6.786591 6.670669 0.000000 5.814006 5.148933 5.680921 6.260613 3.667722 2.397528 2.810398 2.460193 5.979419 6.717190 2.402947 7.395629 8.041389 1.393772 0.000000 5.642377 5.174790 5.455990 6.552581 4.081024 1.380272 2.351780 1.361053 5.389711 7.219062 2.698163 6.761336 8.595026 2.412094 1.428434 0.000000 7.099590 6.965525 6.932842 8.519206 6.261652 1.481272 4.086223 2.711059 6.354120 9.328701 4.928185 7.528924 10.723615 4.848904 3.743462 2.437006 0.000000 4.682172 3.572324 2.046626 4.582537 4.333707 6.401743 3.564958 4.261487 1.102596 6.027195 4.364813 2.196208 6.889086 5.621044 6.092025 5.458984 6.283735 0.000000 3.287979 2.830326 2.133849 4.334769 3.678368 5.543660 2.504395 3.237721 1.103993 5.564045 3.534228 2.210778 6.717105 4.867925 5.288404 4.561947 5.419288 1.796534 0.000000 3.107765 2.907620 4.317614 2.129882 3.633103 8.744591 5.473926 6.776460 5.473301 1.107233 4.857088 5.753112 2.196402 5.734123 7.001441 7.406531 9.405582 6.322017 5.600269 0.000000 4.007774 3.043934 4.382579 2.122666 2.832261 8.099614 5.090093 6.363468 5.739285 1.105731 4.109884 6.421616 2.194114 4.683910 6.054456 6.738255 8.981665 6.372189 5.843647 1.805728 0.000000 4.669210 4.538863 3.443231 5.568135 5.905734 7.868680 5.077777 5.688860 2.162681 6.857363 6.041346 1.106742 7.678304 7.410393 7.849886 7.039158 7.444439 2.530085 2.573592 6.788675 7.469189 0.000000 3.192023 3.362876 2.815254 4.283295 5.017694 7.974803 4.740599 5.653799 2.182704 5.392163 5.440604 1.103337 6.241391 6.859127 7.529936 6.952711 7.804468 3.112147 2.544611 5.170200 6.096546 1.790744 0.000000 4.585605 3.961600 2.708670 4.470806 5.473918 8.595289 5.362921 6.294519 2.180339 5.805246 5.984851 1.103564 6.356928 7.383904 8.096209 7.565350 8.441967 2.549323 3.120536 5.885251 6.543868 1.791576 1.796336 0.000000 5.614330 4.887542 5.913417 3.385414 5.229661 10.612807 7.434845 8.765496 7.292082 2.164671 6.575755 7.567490 1.105798 7.207739 8.586945 9.243027 11.432367 7.936254 7.650505 2.548561 2.541795 8.665090 7.152222 7.388442 0.000000 5.659725 4.329996 4.941215 2.649294 4.577512 9.996600 6.774453 8.114451 6.408600 2.174922 5.940608 6.831194 1.102946 6.628011 8.004822 8.621450 10.795851 6.852081 6.918595 3.109543 2.536404 7.933931 6.670097 6.530902 1.793033 0.000000 5.070362 4.240610 4.891131 2.659602 5.110654 10.525187 7.069273 8.443778 6.180724 2.174905 6.478906 6.219906 1.102859 7.403508 8.739600 9.152385 11.152345 6.813513 6.722305 2.534915 3.107461 7.309931 5.849564 5.884813 1.794046 1.790558 0.000000 5.436624 4.449297 5.316064 5.025365 2.660453 4.575405 3.425585 3.919509 6.136845 5.166206 2.189782 7.485395 6.351966 1.091957 2.186182 3.429495 5.855889 6.373583 5.718324 5.611674 4.308271 8.202722 7.515495 7.988999 6.772225 6.247671 7.202165 0.000000 6.806146 6.167440 6.733191 7.179029 4.593849 2.619464 3.901364 3.430664 7.058822 7.523372 3.421558 8.484557 8.807522 2.185759 1.092328 2.188717 4.094393 7.128617 6.371158 7.828426 6.762147 8.926326 8.620405 9.175588 9.277529 8.730546 9.575339 2.572653 0.000000 6.519641 6.685379 6.761881 8.320580 6.188514 2.133542 3.961084 2.672665 6.096425 9.089719 4.922472 7.131865 10.529125 5.029289 4.077242 2.735307 1.102978 6.188908 5.072216 9.041848 8.813532 7.011602 7.285515 8.119352 11.217842 10.710890 10.902032 6.064177 4.558134 0.000000 8.144552 8.048291 8.022347 9.587949 7.276789 2.049765 5.157435 3.782334 7.428640 10.363826 5.919653 8.583779 11.763524 5.680151 4.447215 3.302799 1.099319 7.316446 6.500042 10.439336 9.971943 8.447031 8.866918 9.498092 12.448850 11.821812 12.219499 6.622784 4.562673 1.819326 0.000000 7.130690 6.798120 6.500827 8.325292 6.209070 2.133755 3.979490 2.686868 5.817349 9.281688 4.944371 6.999622 10.609194 5.048439 4.090200 2.746720 1.103053 5.589735 4.979912 9.429686 9.012069 6.853061 7.413952 7.854944 11.397697 10.618223 10.976977 6.084196 4.567324 1.795294 1.818859 0.000000 0.5974105 0.2102705 0.1768479 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= 207 207 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8482 LenP2D= 25757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.05D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1500.07110686580 -1500.09801616074 -0.026909294942 -1500.36294598277 -0.264929822032 -1500.33801470171 0.024931281056 -1500.44778331464 -0.109768612926 -1500.46206740611 -0.014284091467 -1500.46422734605 -0.002159939938 -1500.46444842933 -0.000221083286 -1500.46447354939 -0.000025120054 -1500.46447616985 -0.000002620459 -1500.46435629889 0.000119870958 -1500.46435698667 -0.000000687787 -1500.46435691154 0.000000075131 -1500.46435756033 -0.000000648785 -1500.46435758656 -0.000000026233 -1500.46435758946 -0.000000002897 -1500.46435758994 -0.000000000484 -1500.46435759007 -0.000000000126 -1500.46435759009 -0.000000000027 -1500.46435759 19 1.496223645509e+03 -6.740962158491e+03 2.142887043785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06780286e+00 3.00730904e-01 1.37267239e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003991176 -0.019577510 -0.088846839 0.005593215 0.010146369 0.025052408 -0.002703188 -0.020310267 0.026843928 0.030952530 0.005946324 0.012106817 -0.008228788 0.020889796 0.010259209 -0.003013572 0.003081990 0.000278246 0.023786678 0.026372277 0.013863555 -0.048451101 -0.015105355 -0.009337065 -0.010902786 -0.010657847 0.017302261 0.011733115 0.004532979 0.004990189 -0.021538641 0.003664848 0.001213442 0.008521041 -0.006803512 -0.005615665 0.006557529 0.003350295 0.002700108 0.016919574 0.000190295 0.002005866 -0.011564321 -0.007380746 -0.002964575 0.008241011 0.012691331 0.003863680 -0.009112262 0.001728546 -0.000988820 0.000139237 -0.005286610 -0.006832579 0.001925016 0.002606639 0.001320109 -0.001782296 0.002042728 0.000073232 0.001070808 0.000263379 -0.002427872 -0.002859814 -0.005785999 0.001085661 -0.000812175 0.002901791 -0.002590750 0.000094998 0.001146922 0.003975982 0.003421275 0.005165212 -0.003331283 -0.002806860 0.002196705 0.001626979 0.000888192 -0.003251978 -0.002478693 0.000362492 0.001946971 0.000517109 -0.001353521 0.000350663 -0.000034928 0.002095680 -0.004097748 -0.003386768 -0.002534946 -0.007138834 -0.002027801 0.001370706 -0.005819656 0.001784854 0.088846839 0.013957615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1500.50816329428 -1500.50822161574 -0.000058321452 -1500.50821895106 0.000002664678 -1500.50812284186 0.000096109198 -1500.50812310447 -0.000000262615 -1500.50812288920 0.000000215277 -1500.50812337607 -0.000000486874 -1500.50812340807 -0.000000032002 -1500.50812341073 -0.000000002658 -1500.50812341096 -0.000000000232 -1500.50812341099 -0.000000000022 -1500.50812341101 -0.000000000025 -1500.50812341 12 1.494857168333e+03 -6.584528192640e+03 2.065551836432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.062227 -76.514106 -18.815246 -18.814215 -18.798965 -18.795718 -14.049775 -14.045975 -10.015074 -10.012033 -9.958265 -9.953550 -9.952282 -9.951243 -9.950554 -9.893042 -9.884943 -7.662889 -6.482164 -5.689560 -5.675368 -5.675223 -4.698699 -4.698398 -4.697927 -1.004547 -0.995656 -0.960519 -0.933995 -0.931026 -0.768221 -0.760747 -0.710024 -0.681858 -0.669983 -0.666611 -0.621287 -0.590427 -0.582661 -0.556366 -0.538911 -0.500623 -0.493369 -0.479185 -0.458283 -0.433178 -0.426671 -0.420409 -0.416209 -0.408769 -0.402464 -0.394154 -0.383040 -0.378409 -0.365386 -0.351990 -0.348423 -0.341890 -0.336205 -0.326454 -0.321902 -0.316645 -0.301255 -0.296684 -0.290313 -0.282750 -0.274737 -0.265093 -0.248740 -0.222320 -0.219261 -0.210685 -0.204070 -0.099981 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1.348735 1.377171 1.496341 1.558600 1.616857 1.746308 1.773265 4.579299 4.680252 4.792810 5.139987 5.157198 5.207746 6.282087 7.306225 22.255206 22.452861 22.477273 22.486208 22.512105 22.541365 22.616672 22.628291 22.689862 31.445027 31.550863 41.436199 41.468903 41.530780 41.557265 166.646882 191.497830 121.096253 106.133235 29.115932 29.116350 29.117438 29.117500 22.046175 22.046684 15.955875 15.955955 15.960340 15.958417 15.954772 15.954880 15.960109 15.956636 15.956699 18.392815 15.611320 17.447912 17.469662 17.469952 14.678750 14.675476 14.677695 2.364139 2.512908 2.504173 2.411481 2.554807 1.715754 2.225725 1.790520 1.570964 1.946034 1.837932 1.824611 1.846999 1.801222 1.547422 1.882082 1.575161 1.537422 1.895066 1.640687 1.317408 1.225976 1.476582 1.300321 1.397745 1.417256 1.641328 1.500508 1.446040 1.608024 1.480445 1.550322 1.487496 1.586694 1.238158 1.363309 2.052867 1.675207 1.924204 2.013273 1.750571 1.850823 2.123292 2.222964 1.987888 1.957441 1.962720 2.057781 1.788078 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3.050143 4.226557 4.762622 5.000401 5.346651 5.467049 11.791792 11.470876 11.479153 13.836166 13.840970 13.774432 25.413739 29.531364 57.409997 57.406413 57.405454 57.405342 57.391654 57.393873 57.381858 57.381208 57.388302 80.093374 80.043735 105.851663 105.847971 105.843180 105.841666 431.502591 494.996656 1.494857168333D+03 PT3717.500S Mon Nov 6 00:47:56 2017 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 S P O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H -0.142553 0.802284 -0.446807 -0.467940 -0.430441 -0.259262 -0.204806 -0.142869 -0.242663 -0.210947 0.367453 -0.668974 -0.672438 -0.259344 -0.254611 0.167746 -0.506363 0.222667 0.258399 0.224841 0.226524 0.217749 0.243536 0.242945 0.205495 0.235205 0.232972 0.272459 0.272727 0.244394 0.231561 0.241060 0.00000 -18.79572 -14.04977 -14.04598 -10.01507 -10.01203 -9.95827 -9.95355 -9.95228 -9.95124 -9.95055 -9.89304 -9.88494 -7.66289 -6.48216 -5.68956 -5.67537 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 0.74114 1.22721 0.97901 1.00877 1.08434 0.91793 1.80475 1.80388 1.78433 0.21092 0.21093 0.21396 0.76487 0.75547 0.50860 0.91201 0.88525 0.41042 0.74236 1.22714 0.95645 1.02427 1.03476 0.47126 1.82716 1.82725 1.83093 0.16664 0.16632 0.16297 0.51334 0.51824 0.59982 0.38727 0.34972 0.29507 1.13248 0.85931 0.94635 0.95299 1.25475 1.01282 1.11679 0.48441 0.27942 0.42312 1.13248 0.85930 0.94499 0.96258 1.11062 1.10590 1.16965 0.39345 0.35084 0.44343 1.13244 0.85926 0.94597 0.93881 0.98763 1.16263 1.25294 0.24845 0.46034 0.47733 1.13235 0.85934 0.94815 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0.25787 0.50632 0.28262 0.50684 0.25018 0.50835 0.26184 0.50662 0.28530 0.50817 0.25618 0.50812 0.25646 0.50856 0.22102 0.50823 0.22169 0.50944 0.24522 0.51347 0.25446 0.50982 0.24809 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 S P O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H -0.223799 0.899037 -0.462431 -0.473262 -0.465801 -0.272423 -0.149166 -0.126600 -0.241990 -0.213052 0.274645 -0.648938 -0.654762 -0.252220 -0.247878 0.189756 -0.503573 0.229050 0.266104 0.226439 0.227866 0.211066 0.242975 0.229812 0.208081 0.235647 0.235421 0.270425 0.270075 0.245339 0.232063 0.242095 0.00000 -8.68243580e-01 5.92725381e-01 2.16605596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2069 1.5066 0.5506 2.7282 -101.6058 -98.1617 -123.2839 7.3504 0.1607 -1.1850 6.0780 9.5221 -15.6001 7.3504 0.1607 -1.1850 -142.3361 27.1874 9.8876 -40.6490 16.3512 -11.1015 -59.0559 6.4060 13.4467 -8.9799 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-0.000006866 -0.000001221 0.000006419 -0.000003868 -0.000001622 0.000006109 0.000002944 -0.000000273 0.000010419 -0.000013345 0.000002111 0.000002817 -0.000012495 0.000001614 -0.000001682 -0.000014105 -0.000006336 0.000001307 0.000000654 0.000001518 -0.000001590 -0.000001326 0.000000195 0.000005930 -0.000002397 -0.000004868 -0.000001936 0.000006307 0.000004568 0.000002687 0.000012085 -0.000001101 0.000002686 0.000005729 0.000000340 0.000004028 0.000007009 0.000001192 -0.000001382 -0.000000312 263.14606099999986 AuxInfo=1/0/N:12,13,17,9,10,15,14,16,11,8,7,6,3,4,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:32S1P4OOOON2N2CCC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s4;s5s7;s9;s10;s11;s14;s6s8s15;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000198109 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H15N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.14606099999986 0 1 AuxInfo=1/0/N:12,13,17,9,10,15,14,16,11,8,7,6,3,4,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:32S1P4OOOON2N2CCC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s4;s5s7;s9;s10;s11;s14;s6s8s15;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32213.inp" -scrdir="/scratch/" chk=000198109-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198109 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000056 0.087161 0.029914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1523.6110963063 216 492 216 73 73 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 32 32 32 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 0 263.14606099999986 AuxInfo=1/0/N:12,13,17,9,10,15,14,16,11,8,7,6,3,4,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:32S1P4OOOON2N2CCC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s4;s5s7;s9;s10;s11;s14;s6s8s15;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061067 0.000000 3.298233 1.707870 0.000000 3.245960 1.714621 2.543444 0.000000 3.267914 1.814195 2.826030 2.594693 0.000000 6.817064 6.497919 6.679486 7.918066 5.461259 0.000000 3.615103 2.921700 3.179143 4.433255 2.341200 3.613706 0.000000 4.693033 4.278958 4.387605 5.808772 3.609821 2.362736 1.375872 0.000000 3.636825 2.778926 1.503761 3.950071 3.865383 6.424513 3.243415 4.125215 0.000000 3.650172 2.755481 3.981604 1.495488 3.206296 8.590584 5.306457 6.647905 5.325117 0.000000 3.772412 2.759431 3.437044 3.916012 1.383429 4.078425 1.356645 2.363589 4.029933 4.551833 0.000000 3.910561 3.569171 2.490856 4.481553 5.047946 7.744865 4.601386 5.447157 1.527906 5.779277 5.378761 0.000000 4.999974 4.026611 4.889061 2.408654 4.520502 9.974326 6.667221 8.025346 6.284531 1.525053 5.899559 6.573823 0.000000 4.972108 4.078238 4.798614 4.995787 2.419697 3.656966 2.451991 2.828726 5.400762 5.377419 1.425025 6.786592 6.670669 0.000000 5.814006 5.148934 5.680921 6.260613 3.667722 2.397528 2.810398 2.460194 5.979419 6.717190 2.402947 7.395629 8.041389 1.393772 0.000000 5.642376 5.174790 5.455990 6.552580 4.081024 1.380272 2.351779 1.361053 5.389711 7.219062 2.698163 6.761336 8.595026 2.412095 1.428434 0.000000 7.099590 6.965525 6.932843 8.519206 6.261652 1.481272 4.086223 2.711059 6.354121 9.328701 4.928185 7.528925 10.723614 4.848904 3.743461 2.437006 0.000000 4.682171 3.572324 2.046626 4.582537 4.333706 6.401743 3.564958 4.261487 1.102597 6.027195 4.364813 2.196207 6.889085 5.621045 6.092025 5.458984 6.283736 0.000000 3.287978 2.830326 2.133849 4.334769 3.678368 5.543661 2.504396 3.237721 1.103993 5.564045 3.534229 2.210777 6.717105 4.867927 5.288404 4.561947 5.419289 1.796533 0.000000 3.107765 2.907620 4.317613 2.129882 3.633103 8.744591 5.473926 6.776460 5.473300 1.107232 4.857088 5.753112 2.196402 5.734123 7.001441 7.406531 9.405582 6.322017 5.600268 0.000000 4.007774 3.043934 4.382578 2.122665 2.832261 8.099614 5.090094 6.363469 5.739284 1.105729 4.109884 6.421615 2.194113 4.683910 6.054457 6.738255 8.981666 6.372189 5.843647 1.805727 0.000000 4.669210 4.538863 3.443231 5.568135 5.905733 7.868681 5.077777 5.688860 2.162681 6.857363 6.041346 1.106742 7.678304 7.410394 7.849885 7.039158 7.444439 2.530085 2.573591 6.788675 7.469189 0.000000 3.192023 3.362876 2.815254 4.283295 5.017694 7.974803 4.740600 5.653799 2.182704 5.392163 5.440604 1.103337 6.241392 6.859128 7.529936 6.952711 7.804468 3.112147 2.544611 5.170200 6.096546 1.790744 0.000000 4.585605 3.961600 2.708670 4.470807 5.473917 8.595289 5.362921 6.294519 2.180339 5.805246 5.984851 1.103564 6.356928 7.383904 8.096209 7.565350 8.441967 2.549323 3.120536 5.885251 6.543868 1.791576 1.796336 0.000000 5.614331 4.887543 5.913417 3.385414 5.229661 10.612808 7.434846 8.765497 7.292081 2.164672 6.575755 7.567490 1.105798 7.207740 8.586946 9.243028 11.432367 7.936254 7.650506 2.548561 2.541795 8.665090 7.152223 7.388443 0.000000 5.659725 4.329996 4.941215 2.649294 4.577512 9.996600 6.774453 8.114451 6.408599 2.174923 5.940608 6.831194 1.102946 6.628011 8.004822 8.621450 10.795851 6.852081 6.918595 3.109543 2.536403 7.933931 6.670098 6.530902 1.793034 0.000000 5.070362 4.240611 4.891131 2.659603 5.110655 10.525187 7.069273 8.443778 6.180723 2.174906 6.478907 6.219906 1.102859 7.403508 8.739600 9.152385 11.152345 6.813513 6.722305 2.534915 3.107461 7.309931 5.849564 5.884813 1.794045 1.790559 0.000000 5.436624 4.449297 5.316063 5.025365 2.660453 4.575405 3.425585 3.919510 6.136845 5.166205 2.189782 7.485394 6.351966 1.091956 2.186182 3.429495 5.855889 6.373582 5.718324 5.611673 4.308271 8.202721 7.515495 7.988998 6.772225 6.247671 7.202165 0.000000 6.806146 6.167440 6.733190 7.179028 4.593849 2.619463 3.901364 3.430664 7.058822 7.523371 3.421557 8.484557 8.807522 2.185759 1.092327 2.188717 4.094393 7.128617 6.371158 7.828425 6.762147 8.926326 8.620405 9.175588 9.277529 8.730545 9.575339 2.572653 0.000000 6.519640 6.685379 6.761880 8.320579 6.188514 2.133542 3.961083 2.672664 6.096424 9.089718 4.922471 7.131864 10.529124 5.029289 4.077241 2.735306 1.102978 6.188907 5.072216 9.041847 8.813532 7.011602 7.285514 8.119351 11.217842 10.710890 10.902032 6.064176 4.558133 0.000000 8.144552 8.048291 8.022347 9.587948 7.276788 2.049765 5.157435 3.782333 7.428640 10.363826 5.919653 8.583779 11.763524 5.680151 4.447215 3.302798 1.099319 7.316446 6.500043 10.439335 9.971943 8.447031 8.866918 9.498092 12.448850 11.821812 12.219500 6.622784 4.562673 1.819326 0.000000 7.130689 6.798120 6.500827 8.325292 6.209070 2.133756 3.979490 2.686868 5.817349 9.281688 4.944370 6.999622 10.609194 5.048440 4.090199 2.746720 1.103053 5.589735 4.979912 9.429686 9.012069 6.853061 7.413952 7.854943 11.397697 10.618223 10.976977 6.084196 4.567324 1.795293 1.818859 0.000000 C9H15N2O4PS 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 0 263.14606099999986 AuxInfo=1/0/N:12,13,17,9,10,15,14,16,11,8,7,6,3,4,5,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.2,11.2,16.4,17.1/rA:32S1P4OOOON2N2CCC3CCC3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s3;s4;s5s7;s9;s10;s11;s14;s6s8s15;s6;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5974105 0.2102705 0.1768479 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= 9870 NPrTT= 48605 LenC2= 8482 LenP2D= 25757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.05D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1500.10605710791 -1500.08815889480 0.017898213111 -1500.39913165292 -0.310972758125 -1500.37698756931 0.022144083615 -1500.49946881592 -0.122481246617 -1500.50525658802 -0.005787772096 -1500.50768398995 -0.002427401929 -1500.50800477862 -0.000320788673 -1500.50804634191 -0.000041563283 -1500.50804989798 -0.000003556076 -1500.50803801916 0.000011878823 -1500.50803834686 -0.000000327705 -1500.50803829006 0.000000056802 -1500.50803877690 -0.000000486840 -1500.50803882333 -0.000000046423 -1500.50803882459 -0.000000001267 -1500.50803882469 -0.000000000098 -1500.50803882475 -0.000000000055 -1500.50803882471 0.000000000038 -1500.50803882 19 1.494857606009e+03 -6.584529318981e+03 2.065552577841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753420. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 3.71D+02 8.24D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 2.21D+02 3.67D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 2.35D+00 1.41D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 1.14D-03 3.73D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.76D-07 3.91D-05. 12 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 1.73D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 3.30D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.262 -7.267 169.229 1.573 6.833 128.164 364.807 -12.643 314.719 -6.929 34.074 289.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1856.300S Mon Nov 6 00:55:53 2017 -88.06219 -76.51409 -18.81525 -18.81421 -18.79896 -18.79571 -14.04975 -14.04597 -10.01507 -10.01203 -9.95827 -9.95355 -9.95228 -9.95125 -9.95056 -9.89305 -9.88495 -7.66285 -6.48215 -5.68953 -5.67533 -5.67519 -4.69869 -4.69838 -4.69791 -1.00454 -0.99565 -0.96052 -0.93399 -0.93103 -0.76822 -0.76074 -0.71002 -0.68186 -0.66998 -0.66661 -0.62128 -0.59042 -0.58266 -0.55637 -0.53891 -0.50062 -0.49337 -0.47918 -0.45829 -0.43318 -0.42667 -0.42041 -0.41621 -0.40877 -0.40246 -0.39415 -0.38304 -0.37841 -0.36539 -0.35199 -0.34842 -0.34189 -0.33621 -0.32646 -0.32191 -0.31664 -0.30125 -0.29668 -0.29031 -0.28275 -0.27474 -0.26509 -0.24874 -0.22231 -0.21924 -0.21066 -0.20405 -0.09998 -0.08491 -0.05519 -0.02070 -0.00942 0.02461 0.03399 0.06093 0.08209 0.08503 0.08882 0.09963 0.10451 0.11492 0.12046 0.12478 0.12763 0.13668 0.14169 0.16540 0.16709 0.16975 0.17082 0.17227 0.17548 0.18795 0.18951 0.19330 0.20020 0.20448 0.21257 0.22208 0.22479 0.25200 0.25393 0.25940 0.26584 0.26681 0.27222 0.27412 0.28281 0.28578 0.28797 0.30252 0.30725 0.31368 0.32202 0.33556 0.34056 0.34441 0.34927 0.35816 0.38579 0.39088 0.40425 0.41283 0.43652 0.43841 0.45446 0.46749 0.47319 0.49332 0.49721 0.51952 0.52899 0.54648 0.55717 0.57048 0.58664 0.60115 0.60570 0.61729 0.64223 0.65400 0.67986 0.69281 0.70442 0.74200 0.75900 0.78336 0.80265 0.81633 0.81894 0.82435 0.85705 0.86661 0.88743 0.89306 0.90321 0.91389 0.92910 0.94870 0.96630 0.98462 1.00808 1.03474 1.03809 1.05432 1.06022 1.07389 1.07555 1.08352 1.09529 1.11112 1.12544 1.15207 1.16394 1.19181 1.20325 1.26032 1.27533 1.34874 1.37718 1.49637 1.55861 1.61684 1.74631 1.77328 4.57931 4.68025 4.79284 5.14001 5.15724 5.20775 6.28209 7.30625 22.25521 22.45286 22.47727 22.48621 22.51210 22.54136 22.61667 22.62829 22.68986 31.44504 31.55088 41.43620 41.46890 41.53079 41.55727 166.64690 191.49787 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 S P O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H -0.223910 0.899135 -0.462449 -0.473259 -0.465818 -0.272423 -0.149118 -0.126512 -0.242016 -0.213015 0.274630 -0.648912 -0.654793 -0.252186 -0.247911 0.189641 -0.503574 0.229083 0.266098 0.226431 0.227860 0.211061 0.242959 0.229808 0.208083 0.235654 0.235421 0.270435 0.270101 0.245343 0.232058 0.242092 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 S P O O O O N N C C C C C C C C C -0.223910 0.899135 -0.462449 -0.473259 -0.465818 -0.272423 -0.149118 -0.126512 0.253166 0.241277 0.274630 0.034916 0.024365 0.018249 0.022190 0.189641 0.215919 0.00000 -8.16557568e-01 -6.51564372e-01 -2.44261164e-01 2.30261819e+02 -7.26701855e+00 1.69228807e+02 1.57257957e+00 6.83276811e+00 1.28163663e+02 -8.1018 -0.0025 -0.0024 -0.0015 0.2519 4.2716 27.8171 33.2408 42.2803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7573 33.1577 42.2612 45.4410 53.4754 66.9405 82.7809 100.8029 112.4614 135.8802 139.2510 160.4703 171.2546 208.0681 223.4251 226.7319 229.0816 247.5257 296.3558 311.3171 355.3967 358.6005 401.9319 413.6809 429.8630 463.8366 516.8114 529.2141 548.8012 593.9169 652.5533 684.8114 716.4067 736.7316 755.9934 793.4422 811.4175 820.1621 833.9537 863.4553 891.2706 957.6601 963.1567 982.3311 1002.9811 1023.3936 1088.3294 1094.6178 1106.8435 1113.2375 1134.1866 1147.1241 1148.1948 1177.2055 1234.4626 1254.4214 1259.3703 1269.5894 1325.2295 1342.6760 1355.3447 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