Gaussian 09 GINC-KIMIK2020 CBGUSER 000151575 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:15,20,13,14,18,19,9,10,16,17,6,8,7,12,11,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s6;s3s4;s7;s7;s1s4;s11;s9;s10;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s8;s8;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7458.inp" -scrdir="/scratch/" chk=000151575.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151575 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 11 5 5 6 8 8 11 25 7 21 22 9 10 23 24 13 26 14 27 12 16 17 15 28 15 29 30 18 31 19 32 20 33 20 34 35 1.2282 1.237 1.3174 1.4696 1.4726 1.4535 1.3854 1.014 1.5056 1.0983 1.1012 1.3878 1.3878 1.0978 1.0972 1.3948 1.0862 1.395 1.0863 1.4851 1.3796 1.3795 1.3948 1.0862 1.3948 1.0861 1.0861 1.3947 1.0859 1.395 1.0849 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 6 8 8 11 2 3 3 3 7 7 21 6 6 9 3 3 3 4 4 23 7 7 13 7 7 14 1 1 4 11 11 16 9 9 15 10 10 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 11 25 25 3 7 21 22 21 22 22 9 10 10 4 23 24 23 24 24 13 26 26 14 27 27 4 12 12 16 17 17 15 28 28 15 29 29 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 111.2733 113.4735 110.4328 122.2576 116.3332 121.019 111.0263 111.8691 112.4649 111.79 106.3665 110.2872 103.6388 119.4891 119.489 121.0218 110.1047 112.0558 111.103 109.673 105.7531 107.9353 119.4922 121.1571 119.3504 119.4854 121.2644 119.2494 124.8221 119.3769 115.7937 118.8744 118.8913 122.2342 119.9997 120.005 119.9953 119.9991 120.0076 119.9933 120.0017 119.9981 120.0001 118.8861 122.0331 119.0801 118.8815 123.3813 117.7017 120.0012 120.021 119.9778 119.9975 120.0283 119.9723 119.9995 120.0049 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 5 8 8 8 5 5 5 6 6 6 11 11 11 25 25 25 8 8 25 25 3 3 21 21 22 22 6 6 10 10 6 6 9 9 7 7 26 26 7 7 27 27 1 1 4 4 11 11 17 17 11 11 16 16 9 9 28 28 10 10 29 29 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 2 7 21 22 7 21 22 4 23 24 4 23 24 3 23 24 3 23 24 1 12 1 12 9 10 9 10 9 10 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 16 17 16 17 18 31 18 31 19 32 19 32 14 30 14 30 13 30 13 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 149.9969 -84.7271 -81.576 158.7851 42.6748 151.4679 31.8291 -84.2812 171.6877 -65.961 54.8698 -62.5874 59.7638 -179.4054 154.3187 30.5714 -85.5737 -32.7892 -156.5365 87.3185 -0.0029 178.9998 -172.5678 6.4348 -90.0109 90.0056 33.1515 -146.832 144.9025 -35.081 -179.9975 0.1807 -0.0143 -179.836 -179.9997 0.3288 0.017 -179.6545 0.0056 -179.9541 179.8306 -0.129 -0.0112 -179.9248 179.667 -0.2466 26.035 -153.9392 -153.0254 27.0004 -179.9782 0.3377 -0.0049 -179.689 179.9764 2.1979 0.0031 -177.7754 0.0 179.9827 179.9597 -0.0576 0.0028 -179.9799 179.9164 -0.0663 0.0061 -179.9529 179.6997 -0.2593 -0.0025 -179.5027 177.9024 -1.5978 -0.0056 179.8993 179.9533 -0.1417 0.0038 -179.9011 179.5043 -0.4007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9750 LenP2D= 31286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00316 0.00738 0.00907 0.01018 0.01271 0.01355 0.01725 0.01921 0.02036 0.02150 0.02156 0.02156 0.02157 0.02158 0.02160 0.02162 0.02166 0.02191 0.02199 0.02209 0.02236 0.02255 0.02281 0.02331 0.02354 0.04586 0.05023 0.05198 0.06222 0.06583 0.06945 0.09361 0.10163 0.13431 0.14145 0.15636 0.15712 0.15909 0.15922 0.15982 0.15999 0.16001 0.16005 0.16013 0.16035 0.16110 0.21625 0.21939 0.21990 0.21997 0.22079 0.22584 0.23038 0.23573 0.23589 0.24729 0.24977 0.25234 0.25547 0.26752 0.27930 0.31840 0.33151 0.33706 0.33903 0.34025 0.34177 0.34771 0.35195 0.35247 0.35260 0.35264 0.35267 0.35270 0.35273 0.35295 0.35373 0.35569 0.36434 0.38024 0.40547 0.42385 0.42486 0.42938 0.43389 0.45421 0.46387 0.46505 0.46544 0.46774 0.47538 0.47700 0.48138 0.48942 0.50470 0.55547 0.82688 0.90617 RFO step: Lambda=-1.66720799D-08. 1 2 0.00118909 0.00000040 0.00000014 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.40719 2.44897 2.60157 2.81253 2.81285 2.75133 2.62821 1.92893 2.88470 2.08595 2.08594 2.67757 2.68015 2.07992 2.08642 2.67084 2.07180 2.66863 2.07278 2.84267 2.68073 2.68373 2.67154 2.06988 2.67403 2.07072 2.07081 2.66411 2.06895 2.66780 2.07233 2.67449 2.07001 2.67269 2.06984 2.07047 2.02196 2.09797 2.16218 2.12228 2.03549 2.12537 1.98383 1.98744 1.87327 1.84541 1.93621 1.92442 1.89258 2.11327 2.08773 2.08218 1.98840 1.88652 1.86115 1.88209 1.90957 1.93670 2.09899 2.09673 2.08715 2.10209 2.08671 2.09437 2.11618 2.13174 2.03511 2.04923 2.15130 2.08247 2.09810 2.08768 2.09739 2.09485 2.09267 2.09566 2.09013 2.09690 2.09615 2.10144 2.06158 2.12016 2.09801 2.11286 2.07153 2.09569 2.09261 2.09488 2.09728 2.09033 2.09553 2.09130 2.09717 2.09468 3.03301 -0.06055 -1.56130 2.57178 0.55415 1.53029 -0.61982 -2.63744 1.25984 -2.93189 -0.84850 -1.82968 0.26177 2.34516 1.87903 -0.21491 -2.32308 -1.27297 2.91627 0.80810 0.06227 -3.09791 -3.06837 0.05463 -1.61713 1.52315 0.49829 -2.64461 2.59521 -0.54770 -3.13976 0.02898 0.00314 -3.11130 3.13789 -0.00778 -0.00499 3.13252 0.00180 -3.13515 3.11639 -0.02056 0.00189 -3.13744 -3.13560 0.00826 0.31039 -2.81025 -2.81243 0.35011 -3.14051 -0.00299 -0.01901 3.11851 3.13510 0.03646 0.01483 -3.08381 -0.00492 3.13862 3.13200 -0.00764 0.00308 -3.14047 -3.14078 -0.00114 0.00830 -3.13467 -3.12908 0.01113 0.00001 -3.13186 3.09966 -0.03221 0.00671 3.13911 -3.13349 -0.00110 -0.01085 3.13992 3.12099 -0.01142 0.00001 -0.00004 0.00005 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 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 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00002 -0.00002 0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00006 -0.00002 0.00001 0.00004 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00009 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00018 0.00013 0.00017 0.00020 0.00020 -0.00016 -0.00013 -0.00013 0.00032 0.00022 0.00023 0.00066 0.00057 0.00057 -0.00022 -0.00018 -0.00016 -0.00005 -0.00002 0.00000 0.00009 0.00014 -0.00009 -0.00004 -0.00011 -0.00013 -0.00018 -0.00019 -0.00011 -0.00013 -0.00005 -0.00005 -0.00004 -0.00003 0.00002 0.00005 0.00000 0.00003 0.00003 0.00006 0.00003 0.00006 0.00004 0.00002 0.00001 -0.00001 0.00018 0.00018 0.00013 0.00013 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00004 0.00004 0.00001 0.00001 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-0.00001 0.00002 0.00004 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00000 -0.00004 0.00001 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00033 0.00011 0.00068 0.00072 0.00076 0.00022 0.00027 0.00030 0.00033 0.00032 0.00035 0.00081 0.00080 0.00083 -0.00056 -0.00055 -0.00053 0.00005 0.00006 0.00008 0.00034 0.00045 -0.00031 -0.00020 -0.00029 -0.00036 -0.00035 -0.00043 -0.00037 -0.00044 -0.00005 -0.00008 0.00002 -0.00001 0.00006 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00004 0.00010 0.00011 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00003 -0.00004 2.40722 2.44887 2.60173 2.81257 2.81282 2.75140 2.62816 1.92893 2.88469 2.08594 2.08594 2.67757 2.68014 2.07993 2.08640 2.67084 2.07179 2.66863 2.07277 2.84265 2.68074 2.68369 2.67153 2.06988 2.67403 2.07072 2.07081 2.66411 2.06895 2.66781 2.07233 2.67450 2.07001 2.67268 2.06984 2.07046 2.02188 2.09802 2.16219 2.12228 2.03547 2.12539 1.98387 1.98746 1.87322 1.84545 1.93620 1.92446 1.89255 2.11324 2.08776 2.08218 1.98835 1.88653 1.86121 1.88210 1.90954 1.93669 2.09900 2.09672 2.08716 2.10208 2.08671 2.09438 2.11618 2.13171 2.03514 2.04926 2.15126 2.08248 2.09810 2.08769 2.09739 2.09486 2.09267 2.09565 2.09013 2.09691 2.09614 2.10143 2.06159 2.12016 2.09802 2.11287 2.07152 2.09570 2.09260 2.09488 2.09728 2.09032 2.09554 2.09130 2.09717 2.09468 3.03268 -0.06045 -1.56062 2.57250 0.55491 1.53052 -0.61955 -2.63714 1.26018 -2.93157 -0.84815 -1.82887 0.26257 2.34599 1.87847 -0.21547 -2.32361 -1.27292 2.91633 0.80818 0.06261 -3.09746 -3.06868 0.05444 -1.61742 1.52279 0.49794 -2.64504 2.59483 -0.54814 -3.13981 0.02890 0.00316 -3.11131 3.13796 -0.00775 -0.00499 3.13249 0.00179 -3.13514 3.11641 -0.02053 0.00188 -3.13742 -3.13558 0.00830 0.31049 -2.81014 -2.81244 0.35011 -3.14050 -0.00298 -0.01900 3.11851 3.13507 0.03650 0.01482 -3.08376 -0.00493 3.13864 3.13198 -0.00764 0.00309 -3.14047 -3.14079 -0.00117 0.00831 -3.13468 -3.12907 0.01113 0.00003 -3.13183 3.09962 -0.03224 0.00672 3.13913 -3.13348 -0.00107 -0.01087 3.13989 3.12096 -0.01146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.003538 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.851221e-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 R33 R34 R35 R36 1 2 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 11 5 5 6 8 8 11 25 7 21 22 9 10 23 24 13 26 14 27 12 16 17 15 28 15 29 30 18 31 19 32 20 33 20 34 35 1.2738 1.2959 1.3767 1.4883 1.4885 1.4559 1.3908 1.0207 1.5265 1.1038 1.1038 1.4169 1.4183 1.1006 1.1041 1.4133 1.0963 1.4122 1.0969 1.5043 1.4186 1.4202 1.4137 1.0953 1.415 1.0958 1.0958 1.4098 1.0948 1.4117 1.0966 1.4153 1.0954 1.4143 1.0953 1.0956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 6 8 8 11 2 3 3 3 7 7 21 6 6 9 3 3 3 4 4 23 7 7 13 7 7 14 1 1 4 11 11 16 9 9 15 10 10 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 11 25 25 3 7 21 22 21 22 22 9 10 10 4 23 24 23 24 24 13 26 26 14 27 27 4 12 12 16 17 17 15 28 28 15 29 29 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 115.8497 120.2048 123.8836 121.5978 116.6248 121.7746 113.6649 113.8721 107.3306 105.7344 110.9367 110.2611 108.4366 121.0817 119.6182 119.3001 113.9267 108.0897 106.636 107.836 109.4101 110.9645 120.2634 120.1335 119.5849 120.441 119.5597 119.9988 121.2481 122.1395 116.6035 117.412 123.2606 119.3166 120.2124 119.6153 120.1717 120.0262 119.9013 120.0724 119.7559 120.1434 120.1006 120.4036 118.1198 121.4761 120.2073 121.0581 118.69 120.0745 119.8976 120.0279 120.1655 119.7672 120.065 119.8227 120.1588 120.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 5 5 5 8 8 8 5 5 5 6 6 6 11 11 11 25 25 25 8 8 25 25 3 3 21 21 22 22 6 6 10 10 6 6 9 9 7 7 26 26 7 7 27 27 1 1 4 4 11 11 17 17 11 11 16 16 9 9 28 28 10 10 29 29 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 2 7 21 22 7 21 22 4 23 24 4 23 24 3 23 24 3 23 24 1 12 1 12 9 10 9 10 9 10 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 16 17 16 17 18 31 18 31 19 32 19 32 14 30 14 30 13 30 13 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 173.7787 -3.4694 -89.4558 147.352 31.7506 87.6793 -35.5129 -151.1143 72.1837 -167.985 -48.6155 -104.833 14.9984 134.3679 107.6607 -12.3136 -133.1025 -72.9359 167.0898 46.3009 3.5679 -177.4972 -175.8047 3.1301 -92.6547 87.2701 28.5502 -151.5249 148.6943 -31.3808 -179.8951 1.6606 0.1798 -178.2645 179.7881 -0.4458 -0.2857 179.4804 0.1032 -179.6308 178.5561 -1.178 0.1083 -179.7618 -179.6567 0.4731 17.7841 -161.0157 -161.1405 20.0597 -179.938 -0.1715 -1.089 178.6775 179.6279 2.0888 0.8499 -176.6892 -0.2821 179.8298 179.4505 -0.4376 0.1764 -179.9354 -179.9536 -0.0655 0.4758 -179.6036 -179.2828 0.6378 0.0007 -179.4426 177.5976 -1.8457 0.3845 179.8576 -179.5359 -0.0628 -0.6219 179.9042 178.8198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:15,20,13,14,18,19,9,10,16,17,6,8,7,12,11,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s6;s3s4;s7;s7;s1s4;s11;s9;s10;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s8;s8;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.706311 0.000000 4.229300 2.105988 0.000000 2.317601 4.073706 2.398442 0.000000 5.130805 1.236998 1.317420 3.580784 0.000000 4.537063 3.348389 1.469589 2.864460 2.302209 0.000000 5.881957 3.843104 2.464757 3.961183 3.041224 1.505638 0.000000 2.871034 2.895386 1.472594 1.453463 2.334448 2.416453 3.703946 0.000000 6.191519 4.710686 3.287335 4.133370 4.114607 2.499992 1.387765 4.319396 0.000000 7.034526 4.060523 3.287293 5.196133 3.325910 2.499996 1.387772 4.673518 2.415965 0.000000 1.228224 5.311677 3.672903 1.385423 4.778818 3.944534 5.118711 2.486251 5.225726 6.376546 0.000000 2.345977 6.482889 4.783374 2.432173 6.001474 4.872898 5.790416 3.803502 5.551135 7.143529 1.485096 0.000000 7.567493 5.606988 4.515001 5.474553 5.151695 3.781724 2.403588 5.648764 1.394802 2.789753 6.566408 6.769745 0.000000 8.271550 5.073083 4.515057 6.315610 4.546692 3.781828 2.403650 5.924045 2.789693 1.394964 7.514745 8.126857 2.415952 0.000000 8.503452 5.762903 5.017444 6.432087 5.330206 4.281062 2.775424 6.334589 2.415903 2.416022 7.596001 7.965219 1.394846 1.394830 0.000000 2.804426 7.617249 6.036669 3.645093 7.194658 6.197089 7.164506 4.908249 6.918267 8.510979 2.467289 1.379595 8.110965 9.505991 9.329437 0.000000 3.537234 6.649743 4.851242 2.813712 6.155362 4.713697 5.300120 4.250208 4.764788 6.687078 2.467431 1.379509 5.839003 7.490582 7.127179 2.415896 0.000000 4.182275 8.767848 7.151100 4.787107 8.367786 7.208928 8.005627 6.144014 7.552120 9.383706 3.746257 2.389054 8.614757 10.258418 9.915356 1.394735 2.789683 0.000000 4.705327 7.941947 6.183318 4.189036 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1.096628 3.923352 2.163802 3.433348 6.020555 6.155504 4.709363 4.468881 2.070697 5.404489 5.688515 5.961470 6.217322 6.348787 4.345342 0.000000 4.920510 8.515207 8.063189 5.852381 8.757009 8.562992 7.956123 7.134486 7.081602 8.568228 4.671821 3.445460 6.874501 8.400310 7.582380 2.174145 3.923007 1.095400 3.441539 2.180488 8.658653 9.608933 7.074715 7.755063 6.014390 6.794513 9.369503 6.426169 9.100364 7.718855 2.527529 5.018656 0.000000 5.837248 6.310036 6.903962 5.004580 6.887059 7.773977 7.255685 6.414901 7.113566 7.320083 4.744111 3.445765 7.044135 7.255623 7.119771 3.920377 2.174422 3.441800 1.095313 2.179954 8.372770 8.530713 7.012504 6.843993 4.445809 7.330164 7.702143 7.229591 7.599979 7.367193 5.014761 2.482209 4.348010 0.000000 6.172650 8.266437 8.397650 6.223629 8.715201 9.094118 8.446852 7.666518 7.892560 8.720221 5.435435 3.932611 7.622351 8.479294 7.933586 3.440643 3.441551 2.182095 2.179706 1.095644 9.472521 10.011801 7.957892 8.192300 5.983848 7.901221 9.338415 7.437540 8.942092 8.002144 4.359141 4.333641 2.513893 2.511174 0.000000 0.4358342 0.2353178 0.1910007 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10124 LenP2D= 32518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.02D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.654354532796 -893.075314457421 0.579040075375 -891.285491089387 1.789823368034 -893.875103166392 -2.589612077005 -894.000874751924 -0.125771585533 -894.008072124117 -0.007197372192 -894.013790040929 -0.005717916812 -894.014106032413 -0.000315991485 -894.014188904280 -0.000082871867 -894.014192976990 -0.000004072710 -894.014189265646 0.000003711345 -894.014144341385 0.000044924261 -894.014192933565 -0.000048592180 -894.014195550633 -0.000002617068 -894.014195811676 -0.000000261042 -894.014195836387 -0.000000024712 -894.014195851146 -0.000000014758 -894.014195851559 -0.000000000413 -894.014195851637 -0.000000000077 -894.014195851612 0.000000000024 -894.014195852 20 8.913222410994e+02 -4.935666631768e+03 1.724385144850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58478727e-01 -1.86405666e+00 -6.49568936e-03 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006453266 0.054599385 -0.029398952 -0.007429358 0.044938637 0.051779982 0.078553570 -0.065636893 -0.033767589 -0.004175784 -0.000810219 -0.007343040 -0.078222057 0.024740430 -0.021763874 -0.003729592 -0.013783665 -0.023379891 0.012681499 0.020628190 -0.007480963 0.026245465 0.005670140 0.023936771 0.004571882 -0.010697950 0.005888082 -0.014934717 0.003061012 -0.003036784 -0.005540584 -0.034010548 0.020845175 -0.028955162 0.019235864 0.001220551 0.004988692 -0.011109854 0.005677659 -0.012156040 0.001764101 -0.002008458 -0.008473976 -0.009283409 0.003489365 0.025045121 0.004520457 -0.000417114 -0.002115730 -0.027544739 0.004718852 0.011659616 0.002614572 -0.000373059 -0.005244101 -0.013064182 0.001689949 0.007717806 -0.010829326 0.002436557 0.008822587 0.005602802 0.006499039 -0.005417700 0.007620829 -0.001103028 0.002076833 0.000928770 -0.007624062 -0.010311246 0.008636902 0.003339164 0.001240921 -0.002419588 0.006342673 0.007741587 0.000244248 0.000114164 0.000453866 0.006420279 -0.002116335 0.001870163 -0.005865737 0.002614222 -0.006445901 0.000721344 -0.000905645 -0.004221965 -0.004802748 0.001731839 -0.003343698 0.006694147 -0.002184191 -0.007486778 0.001646132 -0.001409638 0.006221882 0.000902363 0.000214547 -0.002046129 -0.006197064 0.000749636 0.003905762 -0.005134684 0.001024397 0.078553570 0.018762132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.095524499536 -894.095548328804 -0.000023829268 -894.095538913512 0.000009415292 -894.095548525009 -0.000009611497 -894.095549006875 -0.000000481867 -894.095549016586 -0.000000009710 -894.095549018879 -0.000000002293 -894.095549018966 -0.000000000087 -894.095549019007 -0.000000000041 -894.095549019 9 8.897577680194e+02 -5.000202508091e+03 1.758143023115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780683 -18.742447 -14.114431 -14.075353 -14.037892 -10.012603 -9.985334 -9.956940 -9.930891 -9.925380 -9.921834 -9.921602 -9.920877 -9.918728 -9.916821 -9.910072 -9.909782 -9.909528 -9.907978 -9.906711 -1.043898 -0.955966 -0.891225 -0.848486 -0.790503 -0.781049 -0.714189 -0.709031 -0.688847 -0.680532 -0.676399 -0.648847 -0.590238 -0.561534 -0.550304 -0.548164 -0.543666 -0.528736 -0.500379 -0.472651 -0.469634 -0.456879 -0.445383 -0.438542 -0.418574 -0.414721 -0.413952 -0.399223 -0.392473 -0.387209 -0.382280 -0.375888 -0.372284 -0.366153 -0.360772 -0.353062 -0.330274 -0.328751 -0.323365 -0.319923 -0.312200 -0.311175 -0.301053 -0.248712 -0.241777 -0.237889 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-0.00024 -0.00179 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13250 0.85920 0.96844 0.87252 1.14569 1.20672 1.02714 0.42854 0.44038 0.22754 1.13270 0.85896 0.98487 0.93299 1.16128 1.01468 1.12738 0.33792 0.38135 0.35947 1.15947 0.83076 0.85540 0.66240 0.96194 1.09841 0.93697 0.10459 0.37568 0.04286 1.15914 0.83114 0.82280 0.71212 1.07539 1.04604 0.99795 0.32078 0.22873 0.16878 1.16049 0.82962 0.96084 0.84733 1.08240 0.78243 0.82203 0.18339 0.21009 0.05667 1.17429 0.81413 0.73160 0.73567 0.88259 0.89453 0.87319 0.18872 0.10104 0.18003 1.17440 0.81404 0.75675 0.37369 0.84864 0.87915 0.85665 0.00166 -0.17301 -0.01892 1.17429 0.81429 0.73703 0.65753 0.74566 0.90577 0.97776 0.03346 0.14799 0.22920 1.17440 0.81403 0.75565 0.55414 0.83766 0.92500 0.84667 0.17076 0.06187 0.20687 1.17440 0.81406 0.75389 0.55400 0.83705 0.92459 0.84772 0.20490 0.07155 0.19292 1.17454 0.81399 0.79240 0.23962 0.80150 0.82382 0.86115 0.12559 0.09365 0.04843 1.17436 0.81392 0.75462 0.46384 0.85617 0.83984 0.90942 0.02631 0.09413 -0.21186 1.17442 0.81415 0.75653 0.52496 0.83662 0.92102 0.84626 0.17105 0.03467 0.16167 1.17442 0.81416 0.75604 0.52122 0.83779 0.91822 0.84775 0.17654 0.01425 0.16572 1.17443 0.81417 0.75658 0.53276 0.82574 0.93961 0.83443 0.11307 0.14561 0.09848 1.17441 0.81402 0.75572 0.56236 0.83790 0.81479 0.95176 0.11067 0.14005 0.19053 1.17439 0.81404 0.75171 0.56165 0.86603 0.83517 0.90863 0.19673 0.18510 0.05494 1.17442 0.81415 0.75623 0.52475 0.86132 0.83109 0.91302 0.17755 0.16102 0.00691 1.17441 0.81414 0.75601 0.52295 0.84478 0.82573 0.93417 0.08322 0.12324 0.15783 1.17444 0.81416 0.75911 0.52505 0.85129 0.83159 0.91225 0.14886 0.19526 0.01298 0.51180 0.25940 0.50896 0.24711 0.50529 0.23554 0.50751 0.21329 0.48912 0.17268 0.51198 0.22697 0.51467 0.24087 0.51560 0.25081 0.51582 0.25679 0.51576 0.25434 0.51006 0.21673 0.51647 0.26054 0.51532 0.25171 0.51530 0.25206 0.51528 0.25103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.308676 -0.291597 -0.028487 -0.362863 0.064716 -0.575777 0.486949 -0.422961 -0.347045 -0.375086 0.225316 0.279251 -0.241364 -0.226093 -0.234886 -0.352216 -0.348379 -0.220454 -0.236507 -0.225014 0.228796 0.243926 0.259171 0.279200 0.338199 0.261049 0.244456 0.233584 0.227386 0.229903 0.273210 0.222988 0.232969 0.232642 0.233697 0.00000 3.54728120e-01 -6.45506337e-01 -1.65116517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9016 -1.6407 -0.4197 1.9186 -108.7874 -109.7262 -119.2892 -3.5888 7.7060 -10.6017 3.8135 2.8747 -6.6883 -3.5888 7.7060 -10.6017 24.3739 14.9791 2.0244 13.8158 -30.7939 10.4428 24.0008 -17.5978 -30.6757 18.1754 -4424.7990 -2240.2124 -1249.9458 176.9338 -497.0072 422.3484 -150.2722 -350.2735 -165.1233 -1025.3496 -982.8156 -622.0009 -125.9112 -69.4997 96.7481 0 -894.095549 9.91E-9 1.23E-5 2.8352655,2.1373024,-4.972568,-2.6681524,5.7292277,-7.8821013 C01 [X(C15H15N3O2)] 0.3547281 -0.6455063 -0.1651165 @ -0.000005203 0.000000188 -0.000011001 -0.000039958 -0.000017161 -0.000015857 0.000027561 0.000001220 -0.000041053 0.000027286 -0.000016407 -0.000011312 0.000013321 0.000012012 0.000072916 -0.000012439 -0.000023236 0.000005273 -0.000007414 0.000002906 0.000003693 -0.000010542 0.000013594 0.000003911 0.000006270 0.000003416 -0.000000520 0.000002709 0.000002544 -0.000008185 -0.000007029 0.000017334 0.000036009 0.000001781 -0.000007836 0.000004930 0.000003386 0.000003944 -0.000003784 0.000004754 -0.000003629 -0.000006838 0.000001715 -0.000000309 -0.000008447 0.000002592 0.000001416 0.000000360 -0.000006270 0.000010248 -0.000012880 -0.000001443 0.000006354 -0.000000851 0.000006098 -0.000008960 0.000001890 -0.000003613 0.000000815 0.000001539 -0.000000273 0.000002077 0.000003923 -0.000000817 0.000002291 -0.000004217 0.000000121 0.000006214 0.000002559 0.000000657 -0.000004123 0.000005162 -0.000011358 -0.000001476 0.000007494 -0.000000115 0.000000772 -0.000000112 -0.000000006 -0.000006889 -0.000003468 0.000003910 0.000003820 -0.000004464 0.000001330 -0.000003916 -0.000008406 0.000003350 0.000001291 -0.000007396 0.000002251 0.000004222 0.000003560 -0.000001641 -0.000004978 -0.000000996 0.000001199 0.000004575 -0.000000247 -0.000002462 -0.000003462 -0.000001836 0.000000294 0.000001131 -0.000001346 254.17939999999987 AuxInfo=1/0/N:15,20,13,14,18,19,9,10,16,17,6,8,7,12,11,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s6;s3s4;s7;s7;s1s4;s11;s9;s10;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s8;s8;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000151575 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:15,20,13,14,18,19,9,10,16,17,6,8,7,12,11,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s6;s3s4;s7;s7;s1s4;s11;s9;s10;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s8;s8;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8795.inp" -scrdir="/scratch/" chk=000151575-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 000151575 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000057 0.075896 0.029168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.066621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.2062183549 230 540 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:15,20,13,14,18,19,9,10,16,17,6,8,7,12,11,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s6;s3s4;s7;s7;s1s4;s11;s9;s10;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s8;s8;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.126052 0.000000 3.767104 2.237627 0.000000 2.322710 2.967865 2.468450 0.000000 4.912747 1.295938 1.376693 3.146333 0.000000 4.077672 3.583975 1.488328 3.549697 2.428406 0.000000 3.978475 4.353991 2.526715 3.845607 3.282548 1.526519 0.000000 2.819406 2.648641 1.488497 1.455940 2.484508 2.626959 3.457703 0.000000 3.287614 5.315277 3.414581 3.966067 4.410849 2.563427 1.416906 3.840494 0.000000 5.140143 4.641299 3.349672 4.706180 3.580509 2.545926 1.418273 4.488661 2.446634 0.000000 1.273831 4.313606 3.465143 1.390788 4.342365 4.145201 4.060806 2.485149 3.683980 5.004555 0.000000 2.433978 5.100417 4.696003 2.463921 5.325043 5.406971 5.063283 3.830540 4.600725 5.745950 1.504276 0.000000 4.047390 6.328035 4.657889 4.898714 5.486307 3.860284 2.454320 5.065364 1.413350 2.823330 4.383321 4.911828 0.000000 5.657878 5.774793 4.611467 5.516799 4.845016 3.849216 2.456675 5.573928 2.827232 1.412180 5.541563 6.000363 2.446756 0.000000 5.197210 6.530997 5.151921 5.603243 5.671041 4.365256 2.838831 5.819252 2.450928 2.448766 5.274364 5.619837 1.413717 1.415038 0.000000 2.863537 6.491849 5.911930 3.718268 6.667050 6.461616 6.006230 4.966712 5.256896 6.746819 2.498019 1.418583 5.359100 6.829087 6.184768 0.000000 3.709787 4.868981 5.018232 2.937179 5.288890 5.875779 5.489611 4.377082 5.287830 5.867881 2.573528 1.420167 5.490731 6.054110 5.876950 2.449921 0.000000 4.266536 7.469047 7.127688 4.899063 7.745512 7.707647 7.138604 6.240577 6.393319 7.710491 3.806245 2.454412 6.277322 7.617135 6.928847 1.409789 2.827610 0.000000 4.875022 6.113763 6.407048 4.337861 6.598123 7.223781 6.708759 5.784105 6.417108 6.952982 3.856773 2.455063 6.387219 6.928309 6.652281 2.825153 1.411737 2.448321 0.000000 5.101562 7.310422 7.342373 5.150526 7.719410 8.043404 7.449853 6.586558 6.907887 7.806492 4.339916 2.836968 6.746581 7.666929 7.147455 2.447501 2.449481 1.415281 1.414326 0.000000 3.891261 4.306601 2.100560 3.832211 3.269191 1.103839 2.180130 2.743010 2.715342 3.419373 4.258949 5.654152 4.105231 4.601424 4.876520 6.558961 6.348550 7.887295 7.713516 8.397946 0.000000 5.174688 3.751548 2.079562 4.444247 2.475335 1.103831 2.171576 3.436029 3.415138 2.687578 5.180380 6.401898 4.586511 4.073891 4.851379 7.511650 6.741279 8.726860 8.073614 8.978784 1.790974 0.000000 2.338590 3.715220 2.108186 2.076737 3.363044 2.683199 3.480331 1.100644 3.561244 4.736326 2.536761 4.029251 4.846938 5.766507 5.815228 4.926769 4.875063 6.294522 6.255500 6.862949 2.368892 3.607624 0.000000 3.679686 2.473576 2.091800 2.099331 2.665790 3.378379 4.423941 1.104086 4.918086 5.370851 3.268631 4.492641 6.161575 6.529545 6.873437 5.632401 4.918369 6.856121 6.285351 7.136953 3.447885 3.966942 1.816590 0.000000 3.244587 2.558688 2.879383 1.020744 3.107288 4.137232 4.420100 2.119834 4.706342 5.041399 2.114549 2.645992 5.532626 5.822238 6.044664 4.011235 2.612709 4.988104 3.954273 4.967656 4.591752 4.890949 2.976408 2.409118 0.000000 2.601834 5.522024 3.495883 3.767004 4.708744 2.778872 2.183872 3.557927 1.096350 3.443274 3.326684 4.413178 2.174760 3.923326 3.440640 4.929210 5.349186 6.179304 6.518001 6.880905 2.528829 3.760361 2.994929 4.611715 4.660654 0.000000 5.880451 4.312989 3.379836 5.066983 3.220844 2.739346 2.179340 4.718693 3.439801 1.096867 5.617558 6.379702 3.920179 2.178598 3.442770 7.501590 6.349569 8.453044 7.448712 8.434315 3.739730 2.481585 5.127153 5.436360 5.256593 4.349558 0.000000 4.086907 7.171539 5.476687 5.377504 6.405868 4.735954 3.443430 5.657410 2.174250 3.918630 4.599741 4.987556 1.095332 3.441303 2.180566 5.137821 5.716743 5.984531 6.485056 6.611772 4.807671 5.537642 5.302805 6.759989 6.067860 2.495995 5.015463 0.000000 6.673428 6.293110 5.410278 6.358544 5.413883 4.721647 3.447733 6.456063 3.923005 2.176648 6.454155 6.787460 3.440856 1.095777 2.181059 7.637017 6.658514 8.306520 7.414154 8.209877 5.550008 4.773231 6.746358 7.353012 6.538233 5.019092 2.506859 4.348947 0.000000 5.970360 7.491749 6.216159 6.490790 6.688508 5.461072 3.934656 6.829322 3.444030 3.442041 6.042690 6.180964 2.180673 2.181403 1.095827 6.589217 6.369391 7.155431 6.949583 7.329186 5.952660 5.925469 6.819875 7.889686 6.886759 4.344678 4.348391 2.514521 2.513703 0.000000 2.510490 6.923577 6.042559 3.997371 6.978250 6.448415 6.042252 5.027382 5.132708 6.948350 2.653045 2.162194 5.293361 7.069870 6.313785 1.094842 3.431213 2.190442 3.919635 3.449450 6.365075 7.538766 4.746987 5.719968 4.512579 4.608829 7.770871 4.935358 7.966633 6.744012 0.000000 4.061007 3.966867 4.437157 2.671732 4.468650 5.407720 5.127128 4.002560 5.212206 5.369965 2.829200 2.196910 5.535385 5.686922 5.768661 3.452195 1.096628 3.923352 2.163801 3.433347 6.020556 6.155503 4.709363 4.468880 2.070697 5.404489 5.688515 5.961470 6.217322 6.348787 4.345342 0.000000 4.920511 8.515208 8.063189 5.852382 8.757009 8.562992 7.956123 7.134486 7.081602 8.568228 4.671822 3.445460 6.874501 8.400310 7.582379 2.174145 3.923007 1.095400 3.441539 2.180488 8.658654 9.608933 7.074715 7.755063 6.014390 6.794513 9.369503 6.426168 9.100364 7.718855 2.527529 5.018656 0.000000 5.837248 6.310036 6.903962 5.004580 6.887058 7.773976 7.255685 6.414901 7.113567 7.320083 4.744111 3.445765 7.044135 7.255622 7.119771 3.920376 2.174422 3.441800 1.095313 2.179954 8.372770 8.530712 7.012504 6.843992 4.445809 7.330164 7.702142 7.229591 7.599979 7.367193 5.014761 2.482209 4.348010 0.000000 6.172650 8.266438 8.397650 6.223629 8.715201 9.094117 8.446853 7.666518 7.892561 8.720222 5.435435 3.932612 7.622351 8.479294 7.933586 3.440643 3.441550 2.182095 2.179706 1.095644 9.472521 10.011801 7.957892 8.192300 5.983848 7.901221 9.338415 7.437540 8.942091 8.002144 4.359141 4.333641 2.513893 2.511174 0.000000 C15H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:15,20,13,14,18,19,9,10,16,17,6,8,7,12,11,4,5,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:35O1O1NNN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s3;s6;s3s4;s7;s7;s1s4;s11;s9;s10;s13s14;s12;s12;s16;s17;s18s19;s6;s6;s8;s8;s4;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4358343 0.2353178 0.1910007 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= 11325 NPrTT= 58435 LenC2= 10124 LenP2D= 32518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.02D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.737915226253 -893.173200612162 0.564714614092 -893.502078718632 -0.328878106470 -891.748441717049 1.753637001583 -893.983045980970 -2.234604263921 -894.041787039758 -0.058741058788 -894.090340137469 -0.048553097712 -894.094915408743 -0.004575271274 -894.095456667697 -0.000541258954 -894.095545301336 -0.000088633639 -894.095562569321 -0.000017267985 -894.095483161118 0.000079408203 -894.095481986189 0.000001174930 -894.095483644685 -0.000001658496 -894.095483737157 -0.000000092472 -894.095483921959 -0.000000184803 -894.095483957662 -0.000000035703 -894.095483959419 -0.000000001757 -894.095483959477 -0.000000000057 -894.095483959514 -0.000000000037 -894.095483960 20 8.897581601856e+02 -5.000203076951e+03 1.758143214451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036391. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.09D+02 8.92D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.32D+02 2.06D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.32D-01 8.52D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.75D-04 1.67D-03. 84 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.33D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.96D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.16D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.562 -35.012 173.992 3.477 -9.247 174.921 323.634 -81.482 328.991 9.832 -60.397 419.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2985.600S Sat Sep 2 17:22:26 2017 -18.78069 -18.74244 -14.11443 -14.07535 -14.03789 -10.01260 -9.98534 -9.95694 -9.93089 -9.92539 -9.92184 -9.92158 -9.92088 -9.91873 -9.91683 -9.91006 -9.90977 -9.90952 -9.90796 -9.90669 -1.04390 -0.95597 -0.89123 -0.84849 -0.79051 -0.78104 -0.71419 -0.70903 -0.68885 -0.68053 -0.67639 -0.64884 -0.59024 -0.56154 -0.55030 -0.54816 -0.54367 -0.52873 -0.50038 -0.47265 -0.46964 -0.45688 -0.44539 -0.43855 -0.41857 -0.41472 -0.41395 -0.39922 -0.39247 -0.38721 -0.38228 -0.37588 -0.37228 -0.36615 -0.36077 -0.35306 -0.33028 -0.32875 -0.32337 -0.31992 -0.31220 -0.31117 -0.30105 -0.24871 -0.24178 -0.23789 -0.23404 -0.22799 -0.22637 -0.21595 -0.19169 -0.10078 -0.08097 -0.05072 -0.04511 -0.04060 0.00101 0.05572 0.07157 0.07798 0.09162 0.09278 0.09891 0.10520 0.10598 0.11101 0.12018 0.12731 0.13026 0.13174 0.13751 0.14375 0.15159 0.15681 0.16184 0.17498 0.17795 0.18265 0.18829 0.19322 0.20194 0.20423 0.21771 0.22410 0.23141 0.24613 0.25043 0.25776 0.26465 0.27342 0.27351 0.27807 0.28547 0.29605 0.30227 0.30914 0.32140 0.32721 0.33196 0.33625 0.34144 0.34845 0.34868 0.35649 0.36224 0.36834 0.36982 0.37339 0.37974 0.38298 0.38698 0.39457 0.39749 0.40195 0.40599 0.41250 0.41796 0.42437 0.43744 0.43986 0.45494 0.45639 0.46346 0.46708 0.47441 0.48314 0.49657 0.49940 0.51442 0.52113 0.56214 0.56656 0.57495 0.59011 0.60443 0.61080 0.61316 0.61872 0.62708 0.64528 0.65454 0.66600 0.67415 0.68525 0.69207 0.70542 0.71252 0.72605 0.74604 0.76322 0.80565 0.81536 0.84946 0.85914 0.88921 0.89676 0.90283 0.91186 0.91356 0.92574 0.94217 0.95085 0.96406 0.96874 0.98032 1.00687 1.01093 1.03597 1.04196 1.05860 1.09449 1.09802 1.11571 1.13211 1.13612 1.16197 1.17483 1.17778 1.22468 1.23476 1.25707 1.30907 1.33535 1.34599 1.37592 1.47255 1.48675 1.50769 1.66159 1.73357 22.26447 22.29817 22.48835 22.50586 22.53287 22.54218 22.55232 22.57997 22.60958 22.65017 22.65510 22.66769 22.67375 22.76272 22.77486 31.29002 31.43796 31.49829 41.48497 41.57320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.308829 -0.291623 -0.028709 -0.363183 0.064784 -0.575713 0.487054 -0.422497 -0.346939 -0.375093 0.225721 0.279161 -0.241421 -0.226000 -0.234906 -0.352181 -0.348383 -0.220483 -0.236463 -0.224998 0.228756 0.243902 0.258992 0.279183 0.338208 0.260830 0.244468 0.233580 0.227339 0.229914 0.273213 0.223010 0.232987 0.232615 0.233701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C C C C C C -0.308829 -0.291623 -0.028709 -0.024975 0.064784 -0.103055 0.487054 0.115678 -0.086110 -0.130625 0.225721 0.279161 -0.007841 0.001339 -0.004991 -0.078968 -0.125372 0.012504 -0.003847 0.008703 0.00000 -4.83836309e-01 5.75901981e-01 -6.28542530e-02 1.93561522e+02 -3.50115605e+01 1.73992178e+02 3.47650480e+00 -9.24726013e+00 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