Gaussian 09 GINC-KIMIK2022 CBGUSER 000262711 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,13,11,10,9,6,5,14,15,8,7,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,15.1,16.1/rA:31O1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6s7;s7;s8;s9;s1s3;s10s11;s12;s2s14;s15;s4;s5;s5;s6;s6;s3;s9;s10;s11;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4461.inp" -scrdir="/scratch/" chk=000262711.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 000262711 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 12 15 4 12 22 5 7 17 6 18 19 8 20 21 8 9 10 11 23 13 24 13 25 14 26 15 27 28 16 29 30 31 1.2209 1.2118 1.483 1.3859 1.0271 1.5601 1.5153 1.1236 1.5464 1.1024 1.1032 1.5025 1.1051 1.1056 1.4143 1.3872 1.3892 1.4055 1.088 1.4052 1.0862 1.396 1.0881 1.5229 1.089 1.5129 1.114 1.1141 1.4964 1.102 1.098 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 12 3 3 3 5 5 7 4 4 4 6 6 18 5 5 5 8 8 20 4 4 8 6 6 7 7 7 11 8 8 13 9 9 13 1 1 3 10 10 11 12 12 12 15 15 27 2 2 14 15 15 15 29 29 30 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 12 22 22 5 7 17 7 17 17 6 18 19 18 19 19 8 20 21 20 21 21 8 9 9 7 10 10 11 23 23 13 24 24 13 25 25 3 14 14 11 26 26 15 27 28 27 28 28 14 16 16 29 30 31 30 31 31 121.1917 116.9825 121.3033 111.5164 110.216 108.7814 104.7793 110.5517 110.9742 107.4341 109.9603 111.4796 111.0569 110.9401 106.0126 105.4319 111.3227 111.397 111.3246 111.1488 106.3161 110.9424 128.1573 120.8963 111.3993 128.0376 120.5628 118.5352 120.8612 120.6036 118.5101 121.0892 120.4007 120.6118 119.4647 119.9234 122.5595 121.1003 116.2872 120.8838 119.3203 119.7959 115.4785 108.5812 107.1361 108.8757 111.7466 104.4116 121.7247 122.4845 115.7817 111.261 112.5518 111.4463 107.3531 106.8789 107.0492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 22 22 22 4 4 22 22 3 3 3 7 7 7 17 17 17 3 3 5 5 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 4 4 9 9 4 4 8 8 6 6 7 7 7 7 23 23 8 8 24 24 9 9 25 25 1 1 1 3 3 3 12 12 27 27 28 28 2 2 2 14 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 7 17 5 7 17 1 14 1 14 6 18 19 6 18 19 6 18 19 8 9 8 9 8 9 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 11 23 11 23 13 24 13 24 13 25 13 25 11 26 11 26 10 26 10 26 15 27 28 15 27 28 2 16 2 16 2 16 29 30 31 29 30 31 -110.8769 133.186 11.307 60.936 -55.0011 -176.8801 -2.9341 179.6894 -174.3926 8.2309 -118.3032 120.7184 3.4412 0.9169 -120.0615 122.6613 120.5385 -0.4399 -117.7171 119.7662 -60.9598 -0.3246 178.9494 -119.6628 59.6112 -1.1542 -121.9997 119.5201 119.1314 -1.7141 -120.1943 -123.2348 115.9197 -2.5605 0.9927 -178.8033 121.8369 -57.9591 -119.844 60.3599 -0.4256 179.3878 -179.7604 0.053 -179.2943 0.6977 -0.0844 179.9076 179.8035 -0.2261 0.0241 179.9945 0.0403 179.9762 -179.9517 -0.0158 -0.0681 179.9795 179.9613 0.0088 0.0364 179.9886 -179.8992 0.053 135.7837 -101.6505 10.5856 -46.7986 75.7672 -171.9968 43.5975 -137.4771 -78.8115 100.1139 166.3812 -14.6934 5.2006 125.7396 -113.9811 -173.7158 -53.1768 67.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7260 LenP2D= 24086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00347 0.00553 0.00674 0.00739 0.01017 0.01273 0.01302 0.01554 0.02053 0.02084 0.02087 0.02130 0.02149 0.02164 0.02525 0.03094 0.03233 0.03419 0.04020 0.04618 0.04730 0.05122 0.05304 0.05815 0.06157 0.06823 0.07004 0.07295 0.07415 0.07684 0.08157 0.09544 0.10209 0.13616 0.14336 0.14670 0.15324 0.15997 0.16000 0.16004 0.16013 0.16055 0.16522 0.20483 0.20793 0.21671 0.22003 0.22670 0.23057 0.23599 0.24571 0.25157 0.25448 0.26223 0.27126 0.29551 0.29582 0.29812 0.31299 0.31994 0.32178 0.32246 0.32670 0.33101 0.33149 0.33410 0.33441 0.33525 0.33712 0.33923 0.34830 0.34943 0.35046 0.35147 0.35434 0.38751 0.41736 0.42836 0.43963 0.45311 0.46555 0.47129 0.49048 0.55767 0.80062 0.96325 RFO step: Lambda=-3.78768604D-08. 1 2 3 0.00206330 0.00000357 0.00000000 0.00000325 0.00000009 0.00000009 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 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.39959 2.39304 2.77639 2.59777 1.94977 2.95958 2.88761 2.09318 2.94583 2.08418 2.09160 2.88168 2.09521 2.08766 2.67862 2.66086 2.66295 2.67712 2.07133 2.67818 2.07200 2.67652 2.07103 2.92882 2.07129 2.89155 2.09944 2.08233 2.86729 2.07978 2.09014 2.09283 2.13850 2.09046 2.04659 1.98709 1.98833 1.84374 1.79458 1.92232 1.92947 1.83416 1.95472 1.89411 1.97996 1.91391 1.88531 1.79997 1.92915 1.96923 1.92333 1.97526 1.86767 1.92618 2.24507 2.11166 1.92686 2.25767 2.09849 2.07396 2.10330 2.10591 2.07813 2.10695 2.09809 2.10067 2.09344 2.08908 2.17153 2.09006 2.02086 2.10343 2.09141 2.08834 2.05893 1.86470 1.86643 1.86728 1.93752 1.85837 2.12702 2.11904 2.03709 1.92905 1.93329 1.91294 1.91985 1.90647 1.86088 -1.89715 2.33545 0.21432 1.10830 -0.94228 -3.06341 -0.04302 3.14015 -3.05170 0.13147 -2.63639 1.48965 -0.59006 -0.47682 -2.63396 1.56951 1.57979 -0.57735 -2.65706 2.46171 -0.70515 0.30297 -2.86389 -1.74859 1.36773 0.47675 -1.57877 2.61397 2.61770 0.56218 -1.52826 -1.55605 2.67161 0.58117 -0.30166 2.86007 1.75794 -1.36352 -2.43485 0.72688 -0.00202 3.12156 -3.12059 0.00299 -3.12134 0.02708 -0.00738 3.14104 3.12305 -0.02499 0.00330 3.13845 0.00555 -3.13362 3.14031 0.00114 -0.00509 3.13256 -3.14027 -0.00263 0.00065 -3.13700 3.13983 0.00218 2.55817 -1.62330 0.36114 -0.62293 1.47878 -2.81996 0.68688 -2.46340 -1.41349 1.71941 2.84883 -0.30145 0.13450 2.26693 -1.96768 -2.99845 -0.86602 1.18255 0.00002 -0.00005 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00008 0.00001 -0.00003 -0.00010 -0.00002 0.00002 -0.00009 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00013 -0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00011 0.00001 0.00026 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00012 0.00001 0.00007 0.00006 0.00009 -0.00010 -0.00005 0.00005 0.00002 -0.00003 0.00005 -0.00004 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0.00017 -0.00007 -0.00004 0.00003 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00004 0.00004 0.00010 -0.00010 0.00007 -0.00003 0.00012 -0.00001 -0.00017 0.00002 0.00013 -0.00003 -0.00010 -0.00001 -0.00007 0.00007 0.00005 -0.00005 0.00006 -0.00007 -0.00001 0.00002 0.00008 -0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00007 -0.00003 0.00010 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00003 0.00012 -0.00022 0.00012 -0.00009 0.00003 0.00136 0.00135 0.00127 0.00176 0.00176 0.00168 0.00006 0.00006 -0.00035 -0.00035 0.00043 0.00038 0.00037 0.00042 0.00036 0.00036 0.00036 0.00030 0.00030 -0.00017 -0.00020 -0.00023 -0.00026 -0.00004 -0.00007 -0.00044 -0.00036 -0.00039 -0.00039 -0.00031 -0.00034 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-0.00010 -0.00003 0.00013 0.00000 -0.00002 0.00003 -0.00003 -0.00011 0.00009 0.00003 -0.00007 0.00010 -0.00001 0.00007 -0.00006 0.00007 0.00021 -0.00035 0.00020 -0.00019 0.00005 0.00168 0.00164 0.00161 0.00347 0.00344 0.00340 0.00063 0.00058 -0.00112 -0.00117 -0.00011 -0.00016 -0.00009 -0.00010 -0.00015 -0.00008 -0.00018 -0.00023 -0.00016 0.00015 0.00000 0.00006 -0.00010 0.00023 0.00008 0.00010 0.00023 0.00020 0.00012 0.00024 0.00021 0.00012 0.00025 0.00022 -0.00006 0.00005 -0.00011 0.00000 -0.00018 -0.00007 0.00000 -0.00010 0.00014 0.00004 0.00013 0.00011 -0.00004 -0.00006 -0.00012 -0.00019 0.00000 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00001 0.00003 0.00008 0.00004 -0.00001 0.00003 -0.00001 0.00098 0.00091 0.00102 0.00102 0.00096 0.00107 0.00036 0.00077 0.00050 0.00091 0.00040 0.00081 0.00233 0.00277 0.00275 0.00192 0.00236 0.00234 2.39960 2.39300 2.77649 2.59771 1.94970 2.95951 2.88763 2.09320 2.94577 2.08420 2.09158 2.88166 2.09521 2.08767 2.67868 2.66083 2.66293 2.67713 2.07133 2.67818 2.07200 2.67649 2.07103 2.92884 2.07128 2.89165 2.09943 2.08231 2.86730 2.07977 2.09007 2.09289 2.13843 2.09057 2.04675 1.98719 1.98830 1.84382 1.79457 1.92217 1.92947 1.83417 1.95471 1.89407 1.98000 1.91393 1.88527 1.79996 1.92915 1.96931 1.92323 1.97530 1.86765 1.92615 2.24512 2.11164 1.92683 2.25769 2.09849 2.07398 2.10335 2.10584 2.07815 2.10698 2.09804 2.10067 2.09342 2.08910 2.17143 2.09003 2.02099 2.10342 2.09139 2.08836 2.05889 1.86460 1.86652 1.86731 1.93745 1.85847 2.12701 2.11911 2.03704 1.92912 1.93350 1.91259 1.92005 1.90628 1.86093 -1.89548 2.33709 0.21593 1.11177 -0.93884 -3.06000 -0.04239 3.14073 -3.05282 0.13030 -2.63650 1.48949 -0.59015 -0.47692 -2.63412 1.56943 1.57962 -0.57758 -2.65721 2.46186 -0.70515 0.30302 -2.86399 -1.74836 1.36781 0.47685 -1.57854 2.61417 2.61782 0.56242 -1.52805 -1.55593 2.67186 0.58139 -0.30172 2.86012 1.75783 -1.36352 -2.43502 0.72681 -0.00202 3.12146 -3.12045 0.00303 -3.12122 0.02718 -0.00743 3.14097 3.12293 -0.02518 0.00329 3.13837 0.00556 -3.13361 3.14033 0.00117 -0.00512 3.13256 -3.14024 -0.00255 0.00068 -3.13701 3.13986 0.00216 2.55915 -1.62239 0.36216 -0.62190 1.47974 -2.81889 0.68724 -2.46263 -1.41300 1.72032 2.84922 -0.30065 0.13682 2.26970 -1.96494 -2.99653 -0.86365 1.18489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.009306 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650373e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 12 15 4 12 22 5 7 17 6 18 19 8 20 21 8 9 10 11 23 13 24 13 25 14 26 15 27 28 16 29 30 31 1.2698 1.2663 1.4692 1.3747 1.0318 1.5661 1.5281 1.1077 1.5589 1.1029 1.1068 1.5249 1.1087 1.1047 1.4175 1.4081 1.4092 1.4167 1.0961 1.4172 1.0965 1.4164 1.0959 1.5499 1.0961 1.5301 1.111 1.1019 1.5173 1.1006 1.1061 1.1075 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 12 3 3 3 5 5 7 4 4 4 6 6 18 5 5 5 8 8 20 4 4 8 6 6 7 7 7 11 8 8 13 9 9 13 1 1 3 10 10 11 12 12 12 15 15 27 2 2 14 15 15 15 29 29 30 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 12 22 22 5 7 17 7 17 17 6 18 19 18 19 19 8 20 21 20 21 21 8 9 9 7 10 10 11 23 23 13 24 24 13 25 25 3 14 14 11 26 26 15 27 28 27 28 28 14 16 16 29 30 31 30 31 31 122.5271 119.7746 117.261 113.8519 113.923 105.6385 102.8218 110.1408 110.5506 105.0896 111.9974 108.5244 113.4433 109.6589 108.02 103.1305 110.5319 112.8286 110.1988 113.1739 107.0094 110.3621 128.6329 120.9893 110.4009 129.3547 120.2346 118.8291 120.5102 120.6595 119.0683 120.7191 120.2116 120.3595 119.9451 119.6953 124.4194 119.7517 115.7866 120.5175 119.8291 119.653 117.9677 106.8397 106.9383 106.9871 111.0116 106.4768 121.8693 121.412 116.7168 110.5265 110.7692 109.6034 109.9994 109.2328 106.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 12 22 22 22 4 4 22 22 3 3 3 7 7 7 17 17 17 3 3 5 5 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 4 4 9 9 4 4 8 8 6 6 7 7 7 7 23 23 8 8 24 24 9 9 25 25 1 1 1 3 3 3 12 12 27 27 28 28 2 2 2 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 4 4 4 4 4 4 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 5 7 17 5 7 17 1 14 1 14 6 18 19 6 18 19 6 18 19 8 9 8 9 8 9 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 11 23 11 23 13 24 13 24 13 25 13 25 11 26 11 26 10 26 10 26 15 27 28 15 27 28 2 16 2 16 2 16 29 30 31 29 30 -108.6989 133.8116 12.2799 63.5009 -53.9886 -175.5203 -2.4651 179.9172 -174.8498 7.5325 -151.0541 85.3507 -33.8078 -27.3198 -150.915 89.9265 90.5155 -33.0797 -152.2382 141.0457 -40.402 17.3587 -164.089 -100.187 78.3653 27.3155 -90.4569 149.7696 149.983 32.2107 -87.5629 -89.1553 153.0723 33.2987 -17.2838 163.8697 100.7223 -78.1242 -139.5064 41.6471 -0.1156 178.852 -178.7965 0.1712 -178.8399 1.5513 -0.4231 179.9681 178.9375 -1.4316 0.1888 179.8198 0.3183 -179.5431 179.9265 0.0651 -0.2915 179.4822 -179.9244 -0.1507 0.0372 -179.7369 179.8989 0.1248 146.5723 -93.0085 20.6919 -35.6912 84.728 -161.5716 39.3555 -141.1421 -80.9873 98.5151 163.2258 -17.2719 7.7061 129.8857 -112.74 -171.7986 -49.6191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,13,11,10,9,6,5,14,15,8,7,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,15.1,16.1/rA:31O1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6s7;s7;s8;s9;s1s3;s10s11;s12;s2s14;s15;s4;s5;s5;s6;s6;s3;s9;s10;s11;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.113806 0.000000 2.287412 2.780553 0.000000 2.821742 4.094089 1.482991 0.000000 3.846959 4.391074 2.515995 1.560086 0.000000 5.210588 5.237428 3.549877 2.504197 1.546441 0.000000 4.040597 4.844763 2.459328 1.515258 2.436378 2.410085 0.000000 5.208974 5.432332 3.453089 2.414177 2.426024 1.502515 1.414309 0.000000 4.466161 5.453623 3.158288 2.611095 3.798723 3.722823 1.387244 2.437134 0.000000 6.451439 6.469742 4.664525 3.729179 3.788606 2.599941 2.434792 1.389195 2.833026 0.000000 5.871049 6.487947 4.448265 3.854288 4.781382 4.275286 2.400587 2.784973 1.405533 2.436672 0.000000 1.220876 2.961301 1.385851 2.499728 3.525236 4.785606 3.627200 4.748736 4.092455 5.965412 5.458952 0.000000 6.717742 6.931008 5.057098 4.281527 4.775281 3.842197 2.779137 2.401692 2.433643 1.405237 1.395995 6.249929 0.000000 2.393857 2.384424 2.471679 3.864915 4.764226 5.944359 4.816268 5.892121 5.119023 7.021534 6.389217 1.522904 7.223626 0.000000 3.587335 1.211839 2.975850 4.399595 4.901936 5.973321 5.325930 6.130919 5.825256 7.241014 6.986541 2.567151 7.609292 1.512883 0.000000 4.588765 2.378112 4.412282 5.794462 6.171662 7.303503 6.803326 7.579045 7.306945 8.704865 8.473379 3.792335 9.099311 2.548950 1.496355 0.000000 2.376745 4.835908 2.129482 1.123602 2.219703 3.272183 2.185712 3.176140 2.971650 4.414281 4.266712 2.574893 4.841289 4.085521 4.897905 6.201054 0.000000 3.973827 5.190676 3.254168 2.196217 1.102407 2.198144 3.183918 3.177015 4.486153 4.480067 5.485020 3.968627 5.480555 5.303688 5.547352 6.706148 2.330923 0.000000 3.954169 3.678181 2.533697 2.216158 1.103205 2.197269 3.217006 3.205174 4.529533 4.516054 5.533515 3.443760 5.525945 4.429583 4.263852 5.421684 2.954307 1.761626 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13243 0.85927 0.96966 0.83553 1.25221 1.09881 1.06517 0.42903 0.39454 0.20122 1.13244 0.85924 0.97289 0.84184 1.24587 1.03529 1.12803 0.34087 0.32662 0.31853 1.15920 0.83109 0.82675 0.71595 0.99021 1.12139 0.99242 0.17746 0.40058 0.15633 1.17433 0.81403 0.72735 0.63433 0.81211 0.85935 0.92933 -0.00319 0.08531 0.18422 1.17429 0.81419 0.72436 0.62826 0.89188 0.85850 0.91541 0.15936 0.10941 0.21295 1.17423 0.81419 0.72290 0.64570 0.87336 0.90099 0.91637 0.14701 0.15229 0.22361 1.17437 0.81376 0.75600 0.40603 0.87631 0.92910 0.80102 -0.05859 -0.09703 0.12822 1.17439 0.81381 0.75934 0.38725 0.90293 0.89779 0.79702 -0.05834 -0.05773 0.13346 1.17434 0.81400 0.75259 0.53304 0.89797 0.93695 0.80026 0.13230 0.15302 0.21975 1.17434 0.81404 0.75100 0.53333 0.90272 0.92877 0.80772 0.11497 0.14135 0.22378 1.17438 0.81414 0.75503 0.50887 0.89029 0.93566 0.79663 0.04200 0.13400 0.18524 1.17447 0.81416 0.79070 0.22451 0.85874 0.78366 0.87544 0.07517 0.13385 0.04779 1.17439 0.81414 0.75609 0.51182 0.90760 0.91424 0.79707 0.16973 -0.02367 0.21322 1.17419 0.81409 0.72441 0.69948 0.91122 0.90319 0.90437 0.19078 0.18127 0.14222 1.17461 0.81394 0.79871 0.30119 0.92169 0.73318 0.82004 0.00405 0.10312 0.06438 1.17417 0.81427 0.72889 0.70979 0.87980 0.93232 0.94273 0.13908 0.22552 0.25054 0.50157 0.22190 0.51620 0.24683 0.51362 0.24928 0.51269 0.25315 0.51301 0.25413 0.48035 0.17714 0.51892 0.22390 0.52058 0.23222 0.51982 0.25105 0.51968 0.25189 0.49735 0.23908 0.50214 0.24148 0.50578 0.23702 0.50697 0.24461 0.50381 0.24457 -1.2068 0.2493 1.9612 2.3162 -76.0218 -85.1161 -106.3640 -5.3403 -3.0808 3.7169 13.1455 4.0512 -17.1967 -5.3403 -3.0808 3.7169 -84.9889 -21.9882 -30.3433 -1.2513 12.2111 25.3686 14.8795 -20.3031 -9.1605 -12.1271 -3911.5987 -868.7340 -719.4436 150.4018 65.6775 200.6307 1.7132 12.9412 18.8438 -816.2968 -893.1618 -261.7357 28.4821 8.2970 68.6253 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 0 202.1445999999999 AuxInfo=1/0/N:16,13,11,10,9,6,5,14,15,8,7,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,15.1,16.1/rA:31O1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6s7;s7;s8;s9;s1s3;s10s11;s12;s2s14;s15;s4;s5;s5;s6;s6;s3;s9;s10;s11;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286242 0.000000 2.339986 2.781651 0.000000 2.889177 4.082064 1.469201 0.000000 3.902292 4.524425 2.544064 1.566143 0.000000 5.152751 5.781218 3.767663 2.480727 1.558867 0.000000 4.148883 4.767470 2.512821 1.528058 2.418666 2.416928 0.000000 5.254241 5.684579 3.632378 2.418982 2.415673 1.524919 1.417464 0.000000 4.653151 5.070484 3.127494 2.646550 3.789585 3.754989 1.408065 2.459090 0.000000 6.527642 6.707858 4.861447 3.753796 3.789132 2.652629 2.450833 1.409174 2.852046 0.000000 6.054128 6.191063 4.491944 3.898796 4.779180 4.330687 2.431738 2.821138 1.416671 2.460329 0.000000 1.269809 3.051699 1.374683 2.494047 3.540440 4.874490 3.678799 4.853264 4.127677 6.101383 5.539647 0.000000 6.859304 6.920551 5.200650 4.325606 4.777882 3.903581 2.811529 2.436170 2.457904 1.417230 1.416354 6.379897 0.000000 2.442893 2.447668 2.479013 3.872810 4.805212 6.188589 4.885862 6.098047 5.101058 7.268628 6.453031 1.549862 7.412495 0.000000 3.731567 1.266343 2.975272 4.406589 5.002586 6.398629 5.323184 6.374999 5.607295 7.497623 6.853754 2.639650 7.698255 1.530140 0.000000 4.789402 2.430781 4.430849 5.830101 6.278761 7.732178 6.821360 7.827862 7.121403 8.967216 8.355705 3.903659 9.195120 2.594441 1.517307 0.000000 2.392834 4.825896 2.064665 1.107661 2.207797 2.985513 2.179490 3.022875 3.105307 4.300650 4.355978 2.519907 4.833441 4.053095 4.898972 6.256516 0.000000 3.773045 4.972956 3.041502 2.227817 1.102903 2.239299 3.362070 3.365431 4.715947 4.726050 5.764241 3.676379 5.767320 4.965114 5.245867 6.374756 2.432634 0.000000 4.351015 3.882017 2.621661 2.186167 1.106826 2.194549 2.900163 2.904101 4.141251 4.149184 5.087120 3.708097 5.089180 4.691084 4.545230 5.751750 3.066046 1.787937 0.000000 5.340732 6.654580 4.397414 2.989618 2.207204 1.108737 3.021770 2.173068 4.300861 3.106574 4.835638 5.321260 4.356762 6.752960 7.138690 8.453609 3.102907 2.453475 3.078494 0.000000 6.080744 6.169413 4.546629 3.423574 2.233122 1.104744 3.296927 2.207200 4.556820 2.950575 4.953074 5.705737 4.305186 6.910255 6.912101 8.172560 4.035198 2.803523 2.432677 1.779432 0.000000 3.229792 1.969677 1.031772 2.174545 2.923458 4.078423 2.836970 3.854517 3.305304 4.962053 4.542212 2.062437 5.236723 2.570774 2.538431 4.022260 3.007256 3.567022 2.607880 4.894158 4.672745 0.000000 4.229049 4.752514 2.958742 2.929328 4.318918 4.595085 2.179727 3.452963 1.096102 3.948139 2.189079 3.683630 3.454170 4.472552 5.118990 6.600984 3.246527 5.146315 4.627362 5.118255 5.449447 3.155737 0.000000 7.418983 7.534051 5.771992 4.601376 4.326776 2.945887 3.449003 2.183244 3.948493 1.096457 3.453287 7.025221 2.185089 8.216089 8.372494 9.807947 5.124679 5.171950 4.647942 3.257797 2.902909 5.851367 5.044589 0.000000 6.676993 6.710616 5.220705 4.814494 5.811634 5.425479 3.427844 3.917034 2.181298 3.449394 1.095943 6.152815 2.178319 6.912767 7.336962 8.806472 5.211563 6.788076 6.080824 5.910737 6.037266 5.218092 2.522682 4.353124 0.000000 7.934377 7.868628 6.276003 5.420568 5.809960 4.819515 3.907565 3.430808 3.447334 2.180664 2.177974 7.453113 1.096079 8.442828 8.690721 10.176663 5.909121 6.793083 6.083701 5.212484 5.084807 6.262542 4.355893 2.514170 2.501552 0.000000 2.954365 2.880046 2.918982 4.275848 5.432639 6.676681 5.014331 6.338191 4.916642 7.376767 6.195336 2.152665 7.306919 1.110975 2.137497 3.134958 4.438366 5.733659 5.363869 7.253141 7.447957 2.946750 4.104559 8.390313 6.488643 8.283051 0.000000 2.531287 3.325830 3.348815 4.620417 5.474098 6.916981 5.768966 6.958280 6.039961 8.184085 7.418608 2.147423 8.376679 1.101920 2.182814 2.651594 4.603943 5.434803 5.429596 7.374203 7.657676 3.584188 5.388843 9.114669 7.876886 9.421992 1.772832 0.000000 5.732159 2.567624 5.034032 6.394209 6.697788 8.089911 7.275597 8.183919 7.572543 9.253003 8.714293 4.746261 9.484958 3.526053 2.164381 1.100570 6.958689 6.865073 6.014791 8.899426 8.404042 4.439415 7.123707 10.042524 9.155537 10.420237 3.986126 3.728765 0.000000 5.074650 3.205221 5.010227 6.454532 7.089907 8.531443 7.398193 8.516009 7.538988 9.625778 8.771636 4.299852 9.732166 2.802286 2.171587 1.106055 6.779648 7.194428 6.654065 9.216514 9.051792 4.678927 6.880730 10.525798 9.115685 10.699423 3.037270 2.649573 1.807558 0.000000 4.702769 3.102408 4.683038 5.977164 6.269842 7.790724 7.146481 8.083238 7.615449 9.314191 8.910454 4.022651 9.677901 2.918354 2.157844 1.107479 6.298436 6.174297 5.792946 8.424192 8.219697 4.441273 7.155691 10.108938 9.449137 10.699285 3.699018 2.660669 1.800213 1.774994 0.000000 0.9998138 0.2626883 0.2510904 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7232 LenP2D= 23905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.325733529115 -708.287253976072 0.038479553043 -708.547158001189 -0.259904025117 -708.449602118803 0.097555882386 -708.643323353776 -0.193721234973 -708.670536304134 -0.027212950358 -708.671615590887 -0.001079286752 -708.671765184917 -0.000149594031 -708.671771611498 -0.000006426581 -708.671872940281 -0.000101328782 -708.671872314519 0.000000625761 -708.671873319241 -0.000001004721 -708.671873340100 -0.000000020859 -708.671873383648 -0.000000043548 -708.671873386400 -0.000000002751 -708.671873386495 -0.000000000095 -708.671873386516 -0.000000000021 -708.671873386520 -0.000000000004 -708.671873387 18 7.059203453672e+02 -3.750625767856e+03 1.286872075328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74782637e-01 9.80636738e-02 7.71588581e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004542350 0.001325104 -0.070489933 0.048442950 -0.037008569 0.049618073 0.002370295 0.001608294 -0.007741003 -0.006323384 0.003891178 -0.004174162 -0.003575060 -0.006942118 -0.005449405 0.002414263 -0.011245001 0.003104858 -0.001820892 -0.016699102 -0.001393046 -0.009203189 0.000308121 -0.004783221 0.000529332 0.010682564 -0.001473265 0.007151696 0.000560348 0.003758735 -0.001401811 0.011856964 -0.002539317 0.014972243 -0.004175320 0.058921297 0.011303325 -0.003437487 0.006101534 -0.010218773 0.015337845 -0.008861506 -0.039922892 0.034242629 -0.037613187 -0.016775528 -0.006757091 0.009461673 -0.005094007 0.001349230 0.013213360 0.000322528 -0.000502754 -0.001015433 -0.001319001 0.003008818 -0.000157263 0.000931253 -0.000797600 0.000118496 0.000718162 -0.000945215 0.000977497 -0.005132175 0.001746667 -0.001500549 -0.002910160 0.004057048 -0.002156813 0.003602425 -0.004976658 0.002681177 0.002543108 0.004825537 0.000292770 0.004452924 0.001581469 0.001851515 0.001328701 -0.003658004 0.001964985 0.004707522 -0.003946712 0.004357965 0.002549588 -0.000829574 0.001200711 0.000103506 0.005805845 -0.002868472 -0.000204596 -0.000266456 -0.005408071 0.070489933 0.015277959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.686986277432 -708.687009549332 -0.000023271899 -708.687009576223 -0.000000026891 -708.687009630573 -0.000000054349 -708.687009653829 -0.000000023256 -708.687009658998 -0.000000005170 -708.687009659137 -0.000000000138 -708.687009659180 -0.000000000043 -708.687009659188 -0.000000000008 -708.687009659 9 7.051741687933e+02 -3.725201891095e+03 1.274545115102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780993 -18.731783 -14.018798 -10.017200 -10.003712 -9.939630 -9.927768 -9.917562 -9.907638 -9.905276 -9.903639 -9.903036 -9.902639 -9.902377 -9.901454 -9.898286 -0.976221 -0.943689 -0.844910 -0.786433 -0.734942 -0.723202 -0.685311 -0.670650 -0.646320 -0.624971 -0.549843 -0.543972 -0.525941 -0.517647 -0.507209 -0.466112 -0.444050 -0.439552 -0.428214 -0.417456 -0.409789 -0.401137 -0.396206 -0.384342 -0.374717 -0.367708 -0.358592 -0.357493 -0.343115 -0.340096 -0.329638 -0.327287 -0.314982 -0.310195 -0.298991 -0.294361 -0.287700 -0.229204 -0.225261 -0.215562 -0.210280 -0.199160 -0.087514 -0.036955 -0.031888 -0.021055 0.070269 0.086470 0.092472 0.095003 0.099784 0.104196 0.113106 0.118107 0.125283 0.130291 0.137025 0.143853 0.144248 0.147717 0.152927 0.158549 0.168330 0.173439 0.182032 0.188762 0.204688 0.206929 0.211856 0.220292 0.226614 0.235922 0.238019 0.247325 0.254662 0.264571 0.272332 0.279398 0.284483 0.297169 0.306215 0.314083 0.319237 0.320637 0.330957 0.339393 0.349177 0.353878 0.357326 0.369322 0.374528 0.381016 0.391831 0.398347 0.406885 0.415884 0.423937 0.428809 0.435554 0.438333 0.440694 0.458098 0.462047 0.475375 0.479724 0.503713 0.505895 0.527132 0.537677 0.551229 0.566075 0.593247 0.604474 0.616149 0.631480 0.650471 0.661551 0.686663 0.708171 0.715607 0.719538 0.747680 0.773551 0.800774 0.809483 0.817479 0.852111 0.875612 0.885426 0.922682 0.925912 0.936086 0.948753 0.960893 0.968279 0.991598 0.996012 1.034279 1.040516 1.063453 1.072864 1.096606 1.103798 1.121426 1.141802 1.148593 1.176427 1.196871 1.206638 1.240033 1.289288 1.301827 1.338612 1.389543 1.463804 1.579616 1.605258 1.683370 22.315047 22.373210 22.465667 22.530464 22.579093 22.588429 22.596104 22.619616 22.641689 22.675381 22.700073 22.708611 22.800236 31.504193 41.498223 41.557226 29.117228 29.117812 22.044649 15.958059 15.958221 15.958145 15.954009 15.954726 15.953919 15.952676 15.956244 15.955733 15.955214 15.955052 15.957093 15.957501 2.611689 2.473418 2.049487 1.524649 1.490097 1.531189 1.543013 1.516953 1.587513 1.584605 1.457530 1.590744 1.453941 1.448267 1.640141 1.195778 1.247678 1.171262 1.338993 1.339582 1.262764 1.392947 1.183442 1.321430 1.362314 1.284887 1.682251 1.306373 1.440274 2.007948 1.071127 1.797146 1.413481 1.411854 1.501247 1.274190 1.302112 2.313866 1.369973 1.348945 1.979313 2.056394 2.038647 1.379901 1.495863 2.082646 1.203172 1.133689 1.260053 1.601999 1.310680 1.195070 1.362635 1.220562 1.191668 1.275762 1.224943 1.284680 1.185025 1.120235 1.298476 1.319234 1.435850 1.391257 1.297141 1.601814 1.502745 1.132678 1.188152 1.140622 1.230250 1.289207 1.725341 1.320184 1.317206 1.279546 1.419917 1.667157 1.397675 1.389333 1.598420 1.591266 1.644066 1.572309 1.732967 1.701453 2.021530 1.834630 1.926140 1.927765 1.624012 2.252655 2.440252 1.756286 1.810662 1.882157 2.164066 1.725178 2.113496 1.971439 1.885624 1.646825 2.437109 2.945203 2.153558 3.074476 1.947045 2.038452 2.312841 1.772601 2.107500 2.094762 1.989138 2.304067 3.303449 2.212621 2.210182 2.355914 2.122383 2.636218 2.370965 2.471707 2.699681 2.438891 2.594946 2.722189 2.895486 2.713478 2.950950 2.953922 2.972470 3.004103 2.957416 2.961391 2.895984 3.013611 2.874147 2.679150 2.594269 2.672774 2.761479 2.749411 2.706790 2.749721 2.762080 2.611149 2.689965 2.566490 2.626006 2.925415 3.061041 2.734819 2.790294 3.302862 2.887057 3.238832 5.111421 5.142051 57.411417 57.412881 57.402091 57.412819 57.409859 57.404679 57.380765 57.392781 57.410044 57.387692 57.392612 57.386427 57.386065 80.074833 105.846457 105.845163 7.051741687933D+02 PT4046.700S Wed Mar 7 08:03:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.237866 -0.201622 -0.371370 -0.217186 -0.488605 -0.570653 0.270825 0.250072 -0.414223 -0.392018 -0.236227 0.221525 -0.234640 -0.645232 0.265103 -0.797123 0.276534 0.236968 0.237099 0.234154 0.232851 0.342513 0.257187 0.247195 0.229124 0.228427 0.263574 0.256377 0.257200 0.248417 0.251618 0.00000 -9.93963 -9.92777 -9.91756 -9.90764 -9.90528 -9.90364 -9.90304 -9.90264 -9.90238 -9.90145 -9.89829 -0.97622 -0.94369 -0.84491 -0.78643 -0.73494 -0.72320 -0.68531 -0.67065 -0.64632 -0.62497 -0.54984 -0.54397 -0.52594 -0.51765 -0.50721 -0.46611 -0.44405 -0.43955 -0.42821 -0.41746 -0.40979 -0.40114 -0.39621 -0.38434 -0.37472 -0.36771 -0.35859 -0.35749 -0.34311 -0.34010 -0.32964 -0.32729 -0.31498 -0.31019 -0.29899 -0.29436 -0.28770 -0.22920 -0.22526 -0.21556 -0.21028 -0.19916 -0.08751 -0.03695 -0.03189 -0.02106 0.07027 0.08647 0.09247 0.09500 0.09978 0.10420 0.11311 0.11811 0.12528 0.13029 0.13702 0.14385 0.14425 0.14772 0.15293 0.15855 0.16833 0.17344 0.18203 0.18876 0.20469 0.20693 0.21186 0.22029 0.22661 0.23592 0.23802 0.24733 0.25466 0.26457 0.27233 0.27940 0.28448 0.29717 0.30621 0.31408 0.31924 0.32064 0.33096 0.33939 0.34918 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0.23198 1.17442 0.81416 0.75512 0.52211 0.88974 0.93171 0.78107 0.01492 0.12929 0.21697 1.17454 0.81419 0.79019 0.24333 0.85192 0.77093 0.85873 0.08950 0.14289 0.04231 1.17442 0.81417 0.75586 0.52326 0.91043 0.90851 0.78139 0.15467 -0.02565 0.23256 1.17422 0.81411 0.72464 0.69986 0.91027 0.90866 0.88695 0.18960 0.20286 0.11384 1.17473 0.81394 0.79919 0.34099 0.90360 0.66160 0.85427 -0.00508 0.13911 0.04537 1.17420 0.81429 0.72844 0.71770 0.86628 0.92442 0.94769 0.13426 0.21214 0.24932 0.50730 0.21809 0.51448 0.25223 0.51267 0.26591 0.51037 0.25896 0.51264 0.26070 0.47446 0.17569 0.51506 0.23812 0.51611 0.24424 0.51608 0.25917 0.51615 0.25901 0.49828 0.23552 0.50583 0.23409 0.50515 0.23441 0.50391 0.25191 0.50077 0.25045 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.273362 -0.245413 -0.378791 -0.180861 -0.470000 -0.561009 0.276223 0.279383 -0.423395 -0.415891 -0.229518 0.221484 -0.229622 -0.624999 0.272290 -0.768744 0.274613 0.233291 0.221418 0.230665 0.226665 0.349848 0.246820 0.239647 0.224750 0.224840 0.266193 0.260078 0.260433 0.244179 0.248783 0.00000 -6.30910862e-01 9.05819600e-02 7.48004162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6036 0.2302 1.9012 2.4979 -73.0479 -84.4483 -109.9053 -6.5925 -3.0744 3.0112 16.0859 4.6856 -20.7715 -6.5925 -3.0744 3.0112 -92.4111 -20.4858 -29.6184 -3.7742 11.5183 22.4278 16.6658 -20.6338 -9.5134 -1.6085 -3940.8462 -895.2689 -779.4001 186.1525 20.0701 270.5112 -58.4774 -51.8541 -52.3320 -833.0598 -925.6346 -273.1647 11.1430 9.5647 105.5922 0 -708.6870097 6.688E-9 1.687E-5 11.9594956,3.4835968,-15.4430924,-4.9013394,-2.2857387,2.238749 C01 [X(C13H15N1O2)] -0.6309109 0.090582 0.7480042 @ 0.000009709 -0.000011586 -0.000018916 -0.000033004 0.000006448 -0.000046097 -0.000038739 0.000005304 0.000035068 -0.000003629 -0.000014512 -0.000016495 0.000012900 0.000003786 -0.000015801 -0.000012494 -0.000016012 0.000025561 -0.000004445 0.000006391 0.000007088 0.000013369 0.000002635 0.000001269 -0.000006781 -0.000017415 -0.000005491 -0.000009047 0.000003136 -0.000005781 0.000012924 -0.000004195 0.000003481 0.000012359 -0.000001986 0.000037365 -0.000007162 0.000015920 0.000002603 -0.000003796 -0.000002891 -0.000042937 0.000036171 -0.000026026 0.000068374 -0.000022458 0.000050609 0.000010076 0.000011667 -0.000008225 -0.000000985 0.000004299 -0.000000320 -0.000003882 0.000002591 0.000006953 0.000010346 0.000005194 0.000002737 0.000002418 0.000001548 0.000002307 0.000008941 0.000008004 0.000015245 -0.000026830 0.000002780 0.000006801 -0.000003087 0.000003606 0.000004208 0.000010605 -0.000004580 0.000004676 -0.000005280 0.000000280 0.000001650 0.000000437 0.000001596 0.000003104 -0.000007255 -0.000002810 0.000000529 0.000005079 -0.000003374 -0.000000481 -0.000005536 0.000002373 -0.000015645 -0.000020683 0.000010949 -0.000023144 -0.000003656 202.1445999999999 AuxInfo=1/0/N:16,13,11,10,9,6,5,14,15,8,7,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,15.1,16.1/rA:31O1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6s7;s7;s8;s9;s1s3;s10s11;s12;s2s14;s15;s4;s5;s5;s6;s6;s3;s9;s10;s11;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000262711 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,13,11,10,9,6,5,14,15,8,7,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,15.1,16.1/rA:31O1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6s7;s7;s8;s9;s1s3;s10s11;s12;s2s14;s15;s4;s5;s5;s6;s6;s3;s9;s10;s11;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5435.inp" -scrdir="/scratch/" chk=000262711-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 000262711 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000043 0.116383 0.028002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.561495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.7955558261 190 444 190 58 58 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 31 31 31 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 0 202.1445999999999 AuxInfo=1/0/N:16,13,11,10,9,6,5,14,15,8,7,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,15.1,16.1/rA:31O1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6s7;s7;s8;s9;s1s3;s10s11;s12;s2s14;s15;s4;s5;s5;s6;s6;s3;s9;s10;s11;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286243 0.000000 2.339986 2.781651 0.000000 2.889176 4.082063 1.469201 0.000000 3.902292 4.524426 2.544065 1.566144 0.000000 5.152752 5.781218 3.767663 2.480728 1.558867 0.000000 4.148883 4.767469 2.512821 1.528058 2.418666 2.416928 0.000000 5.254242 5.684579 3.632378 2.418984 2.415673 1.524920 1.417465 0.000000 4.653151 5.070483 3.127494 2.646550 3.789586 3.754990 1.408065 2.459091 0.000000 6.527643 6.707857 4.861447 3.753797 3.789132 2.652630 2.450834 1.409174 2.852047 0.000000 6.054128 6.191063 4.491945 3.898796 4.779180 4.330687 2.431738 2.821137 1.416671 2.460329 0.000000 1.269809 3.051699 1.374683 2.494046 3.540441 4.874490 3.678799 4.853265 4.127677 6.101383 5.539647 0.000000 6.859304 6.920551 5.200651 4.325607 4.777883 3.903581 2.811530 2.436170 2.457904 1.417230 1.416354 6.379898 0.000000 2.442893 2.447668 2.479012 3.872809 4.805212 6.188589 4.885861 6.098047 5.101057 7.268628 6.453031 1.549861 7.412495 0.000000 3.731567 1.266344 2.975272 4.406589 5.002587 6.398630 5.323184 6.375000 5.607295 7.497624 6.853755 2.639650 7.698255 1.530140 0.000000 4.789402 2.430781 4.430849 5.830100 6.278761 7.732178 6.821360 7.827862 7.121402 8.967216 8.355704 3.903658 9.195119 2.594441 1.517306 0.000000 2.392834 4.825896 2.064664 1.107660 2.207797 2.985514 2.179489 3.022875 3.105306 4.300651 4.355977 2.519906 4.833441 4.053093 4.898971 6.256514 0.000000 3.773045 4.972957 3.041502 2.227818 1.102903 2.239299 3.362071 3.365431 4.715947 4.726051 5.764241 3.676380 5.767320 4.965114 5.245867 6.374756 2.432635 0.000000 4.351016 3.882017 2.621662 2.186168 1.106826 2.194549 2.900164 2.904101 4.141251 4.149184 5.087120 3.708098 5.089180 4.691084 4.545230 5.751749 3.066046 1.787938 0.000000 5.340732 6.654580 4.397414 2.989619 2.207203 1.108738 3.021770 2.173068 4.300861 3.106575 4.835637 5.321260 4.356763 6.752960 7.138691 8.453608 3.102907 2.453475 3.078494 0.000000 6.080745 6.169413 4.546629 3.423575 2.233121 1.104744 3.296926 2.207199 4.556820 2.950574 4.953073 5.705738 4.305186 6.910254 6.912102 8.172560 4.035199 2.803523 2.432677 1.779432 0.000000 3.229791 1.969676 1.031772 2.174545 2.923459 4.078423 2.836970 3.854517 3.305304 4.962053 4.542212 2.062437 5.236724 2.570773 2.538431 4.022259 3.007255 3.567022 2.607880 4.894158 4.672745 0.000000 4.229049 4.752513 2.958741 2.929328 4.318918 4.595085 2.179727 3.452963 1.096101 3.948139 2.189079 3.683629 3.454170 4.472551 5.118990 6.600983 3.246526 5.146315 4.627362 5.118255 5.449446 3.155737 0.000000 7.418983 7.534050 5.771991 4.601376 4.326775 2.945887 3.449003 2.183243 3.948493 1.096456 3.453286 7.025221 2.185089 8.216088 8.372494 9.807947 5.124679 5.171950 4.647942 3.257798 2.902908 5.851367 5.044589 0.000000 6.676993 6.710615 5.220705 4.814494 5.811634 5.425479 3.427844 3.917033 2.181298 3.449394 1.095943 6.152815 2.178319 6.912767 7.336961 8.806472 5.211562 6.788076 6.080824 5.910737 6.037265 5.218092 2.522683 4.353123 0.000000 7.934378 7.868628 6.276003 5.420569 5.809961 4.819516 3.907566 3.430808 3.447334 2.180664 2.177974 7.453113 1.096080 8.442828 8.690721 10.176662 5.909121 6.793083 6.083701 5.212485 5.084807 6.262542 4.355894 2.514170 2.501552 0.000000 2.954365 2.880046 2.918982 4.275847 5.432639 6.676681 5.014330 6.338191 4.916641 7.376767 6.195336 2.152664 7.306918 1.110975 2.137497 3.134958 4.438365 5.733659 5.363869 7.253141 7.447957 2.946749 4.104558 8.390313 6.488642 8.283050 0.000000 2.531288 3.325830 3.348815 4.620416 5.474098 6.916982 5.768966 6.958280 6.039960 8.184085 7.418608 2.147423 8.376679 1.101921 2.182814 2.651594 4.603943 5.434804 5.429597 7.374203 7.657676 3.584188 5.388843 9.114669 7.876886 9.421992 1.772832 0.000000 5.732160 2.567625 5.034033 6.394209 6.697789 8.089912 7.275598 8.183920 7.572543 9.253003 8.714294 4.746262 9.484958 3.526054 2.164382 1.100571 6.958689 6.865074 6.014792 8.899427 8.404043 4.439415 7.123707 10.042524 9.155537 10.420237 3.986127 3.728765 0.000000 5.074651 3.205222 5.010228 6.454532 7.089908 8.531443 7.398193 8.516010 7.538988 9.625778 8.771637 4.299852 9.732166 2.802287 2.171587 1.106055 6.779648 7.194429 6.654066 9.216515 9.051793 4.678927 6.880730 10.525798 9.115685 10.699424 3.037271 2.649574 1.807557 0.000000 4.702769 3.102408 4.683039 5.977164 6.269842 7.790725 7.146481 8.083239 7.615449 9.314191 8.910454 4.022651 9.677902 2.918355 2.157844 1.107479 6.298436 6.174298 5.792946 8.424192 8.219697 4.441273 7.155691 10.108938 9.449137 10.699285 3.699018 2.660669 1.800213 1.774994 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,13,11,10,9,6,5,14,15,8,7,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,15.1,16.1/rA:31O1O1NCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6s7;s7;s8;s9;s1s3;s10s11;s12;s2s14;s15;s4;s5;s5;s6;s6;s3;s9;s10;s11;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9998137 0.2626883 0.2510904 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= 8001 NPrTT= 40851 LenC2= 7232 LenP2D= 23905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.89D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.345668645288 -708.160876817222 0.184791828066 -708.475529245211 -0.314652427989 -708.182587098092 0.292942147119 -708.671925649458 -0.489338551366 -708.679639769069 -0.007714119611 -708.686700972016 -0.007061202946 -708.686930271415 -0.000229299400 -708.686956627833 -0.000026356418 -708.686966357526 -0.000009729692 -708.687000519099 -0.000034161573 -708.686999782961 0.000000736138 -708.687000851118 -0.000001068157 -708.687000858171 -0.000000007053 -708.687000893333 -0.000000035162 -708.687000896964 -0.000000003631 -708.687000897094 -0.000000000131 -708.687000897120 -0.000000000026 -708.687000897134 -0.000000000014 -708.687000897 19 7.051742290426e+02 -3.725202002888e+03 1.274545217123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122632. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 2.67D+02 7.13D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 6.87D+01 1.65D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 1.97D-01 5.46D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 4.95D-05 1.14D-03. 61 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 9.48D-09 1.21D-05. 5 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 7.58D-13 6.41D-08. 3 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 3.16D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.116 -7.112 139.828 -16.736 -6.335 116.407 300.483 -16.551 261.042 -59.063 -2.231 234.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1773.600S Wed Mar 7 08:11:07 2018 -18.78100 -18.73178 -14.01879 -10.01720 -10.00370 -9.93963 -9.92777 -9.91757 -9.90764 -9.90527 -9.90364 -9.90303 -9.90264 -9.90237 -9.90145 -9.89828 -0.97622 -0.94369 -0.84491 -0.78643 -0.73494 -0.72320 -0.68531 -0.67065 -0.64632 -0.62497 -0.54984 -0.54397 -0.52594 -0.51764 -0.50721 -0.46611 -0.44405 -0.43955 -0.42822 -0.41745 -0.40979 -0.40114 -0.39621 -0.38434 -0.37472 -0.36771 -0.35859 -0.35749 -0.34311 -0.34010 -0.32964 -0.32729 -0.31498 -0.31019 -0.29899 -0.29436 -0.28770 -0.22921 -0.22525 -0.21556 -0.21028 -0.19916 -0.08752 -0.03695 -0.03189 -0.02105 0.07027 0.08647 0.09248 0.09501 0.09978 0.10420 0.11310 0.11810 0.12528 0.13030 0.13703 0.14385 0.14425 0.14772 0.15294 0.15855 0.16834 0.17344 0.18204 0.18877 0.20470 0.20694 0.21185 0.22029 0.22662 0.23596 0.23802 0.24733 0.25465 0.26457 0.27233 0.27939 0.28446 0.29715 0.30622 0.31413 0.31927 0.32065 0.33096 0.33939 0.34917 0.35388 0.35734 0.36933 0.37454 0.38101 0.39183 0.39837 0.40681 0.41587 0.42395 0.42881 0.43557 0.43838 0.44070 0.45809 0.46207 0.47538 0.47973 0.50371 0.50589 0.52713 0.53767 0.55125 0.56609 0.59327 0.60451 0.61618 0.63149 0.65049 0.66160 0.68668 0.70817 0.71561 0.71952 0.74772 0.77357 0.80078 0.80947 0.81748 0.85210 0.87561 0.88545 0.92268 0.92591 0.93607 0.94875 0.96090 0.96829 0.99159 0.99602 1.03427 1.04051 1.06348 1.07285 1.09661 1.10379 1.12141 1.14182 1.14859 1.17642 1.19686 1.20664 1.24004 1.28930 1.30183 1.33862 1.38954 1.46382 1.57960 1.60526 1.68338 22.31505 22.37321 22.46567 22.53047 22.57910 22.58843 22.59610 22.61961 22.64169 22.67538 22.70008 22.70861 22.80024 31.50420 41.49822 41.55723 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.273378 -0.245419 -0.378854 -0.180869 -0.469989 -0.560995 0.276162 0.279414 -0.423302 -0.415921 -0.229540 0.221608 -0.229584 -0.625094 0.272351 -0.768724 0.274640 0.233248 0.221414 0.230648 0.226669 0.349825 0.246809 0.239673 0.224761 0.224814 0.266180 0.260072 0.260435 0.244173 0.248775 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 O O N C C C C C C C C C C C C C -0.273378 -0.245419 -0.029029 0.093771 -0.015327 -0.103679 0.276162 0.279414 -0.176493 -0.176248 -0.004779 0.221608 -0.004770 -0.098842 0.272351 -0.015341 0.00000 -6.44683825e-01 -3.53359833e-01 -6.52470907e-01 1.93115808e+02 -7.11202755e+00 1.39827586e+02 -1.67360939e+01 -6.33459147e+00 1.16406830e+02 -12.6076 -0.0010 -0.0003 0.0006 2.8394 7.6335 19.0416 31.9234 54.2959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4395 31.8485 54.2707 67.1389 78.7729 126.6031 151.6441 161.7529 212.0896 219.5703 274.6461 291.5281 352.0639 402.2456 435.5530 455.1861 459.3891 507.3072 523.1984 549.4938 564.8138 597.6780 620.2885 686.2303 723.4052 751.8611 772.4823 790.0653 818.9575 832.8834 858.4025 878.9899 888.8845 927.0249 944.3291 953.9656 972.2869 987.7402 997.8981 1021.2361 1022.2138 1046.5101 1076.5603 1115.1733 1146.8051 1159.3981 1162.2894 1168.5156 1186.3474 1190.4694 1230.0565 1234.4630 1261.1076 1279.9540 1285.7289 1305.4155 1308.3320 1335.7034 1373.9459 1389.7575 1421.4441 1441.8874 1446.1355 1452.2572 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