Gaussian 09 GINC-KIMIK2028 CBGUSER 000242441 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:6,18,15,16,17,13,14,11,12,9,10,4,7,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:34OO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s5;s7;s7;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11585.inp" -scrdir="/scratch/" chk=000242441.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 000242441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 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 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 33 8 4 5 6 8 7 19 20 9 10 21 22 23 11 12 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 34 1.3821 0.9941 1.2056 1.5512 1.5253 1.5324 1.5416 1.5038 1.1133 1.11 1.4064 1.4006 1.0984 1.0996 1.0969 1.4037 1.4036 1.3952 1.0927 1.3995 1.0896 1.3976 1.0878 1.3969 1.09 1.3994 1.089 1.3965 1.0891 1.0882 1.3982 1.0887 1.3988 1.0889 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 3 7 7 19 3 3 9 3 3 3 21 21 22 4 4 11 1 1 2 5 5 13 5 5 14 7 7 16 7 7 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 33 5 6 8 6 8 8 7 19 20 19 20 20 9 10 10 21 22 23 22 23 23 11 12 12 2 3 3 13 24 24 14 25 25 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 34 34 112.4718 110.272 110.5759 109.2657 113.7628 107.0814 105.6453 113.0423 109.3139 109.1806 110.054 110.464 104.4256 119.1652 121.7167 119.1009 111.3293 111.5766 111.6812 108.1702 106.8843 106.9558 120.1439 120.3541 119.4961 118.8518 111.3254 129.8228 120.4789 119.9754 119.5458 120.2866 120.7161 118.9957 120.1319 120.1215 119.7466 120.1341 119.9123 119.9516 120.1569 119.8633 119.9798 120.3547 119.6164 120.0289 119.6196 120.136 120.2444 120.2333 119.8151 119.9516 120.2516 119.7927 119.9557 119.753 120.1319 120.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 33 33 5 5 5 6 6 6 8 8 8 4 4 6 6 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 19 19 20 20 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 5 5 24 24 5 5 25 25 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 3 7 19 20 7 19 20 7 19 20 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 11 12 11 12 11 12 13 24 13 24 14 25 14 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 34 17 34 16 34 16 34 -0.4206 179.5577 -67.8601 55.0913 168.7576 58.8297 -178.2189 -64.5527 174.7012 -62.3474 51.3189 -68.7838 109.6975 166.328 -15.1907 49.9973 -131.5214 -62.4318 176.6101 56.9597 62.2937 -58.6645 -178.3148 179.461 58.5028 -61.1476 31.1181 -148.9067 -88.3127 91.6626 150.0983 -29.9264 -100.0764 80.8101 137.3838 -41.7297 22.5942 -156.5193 179.0774 -0.9032 0.5559 -179.4247 -179.0053 0.5288 -0.5231 179.011 -179.0976 0.8237 0.0235 179.9448 179.1603 -1.3594 0.0411 179.5213 -0.2201 179.7185 179.7606 -0.3008 0.1566 -179.8574 -179.3854 0.6005 -0.0438 179.8791 -179.9654 -0.0425 -0.0859 179.9458 -179.5659 0.4658 -0.1531 179.8359 179.9084 -0.1026 0.1852 -179.8038 -179.8007 0.2103 -0.0007 179.9247 -179.9235 0.0019 0.0656 -179.8598 -179.9662 0.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9164 LenP2D= 30629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00333 0.00436 0.00611 0.00663 0.01480 0.01574 0.01918 0.02032 0.02056 0.02068 0.02077 0.02083 0.02091 0.02105 0.02107 0.02110 0.02114 0.02115 0.02117 0.02120 0.02120 0.02126 0.02140 0.04500 0.04604 0.05091 0.05369 0.05455 0.05698 0.06452 0.07458 0.09691 0.13039 0.14657 0.15238 0.15983 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16030 0.16187 0.16309 0.18458 0.21981 0.22001 0.22005 0.22039 0.22527 0.22754 0.23761 0.24199 0.24888 0.26203 0.27296 0.29052 0.29422 0.30828 0.32223 0.32594 0.33101 0.33540 0.33762 0.33901 0.33998 0.34840 0.34916 0.34929 0.34945 0.34970 0.35010 0.35046 0.35094 0.35207 0.35620 0.41602 0.41697 0.41798 0.42316 0.45217 0.45353 0.45647 0.45735 0.45920 0.45973 0.46191 0.47566 0.48243 0.49391 0.89497 RFO step: Lambda=-6.24009732D-08. 1 2 0.00070783 0.00000022 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D83 D84 D85 D86 2.66094 1.88218 2.36088 2.99122 2.94084 2.92260 2.91778 2.87651 2.08405 2.09147 2.68713 2.67683 2.08260 2.08271 2.08673 2.68283 2.68379 2.66625 2.06965 2.67207 2.06607 2.67098 2.07368 2.66986 2.07080 2.67316 2.07119 2.66815 2.07098 2.07061 2.67183 2.07127 2.67268 2.07117 2.07091 1.89393 1.92980 1.92408 1.90801 1.97007 1.86271 1.86629 1.99782 1.89007 1.87505 1.92612 1.90938 1.85981 2.09618 2.12356 2.06336 1.93181 1.94117 1.91968 1.91351 1.88133 1.87451 2.10459 2.11508 2.06340 2.10695 1.97162 2.20459 2.11119 2.08791 2.08403 2.11010 2.09891 2.07417 2.11371 2.08212 2.08733 2.10968 2.08474 2.08876 2.09958 2.08801 2.09559 2.10153 2.08606 2.09559 2.08057 2.10144 2.10117 2.09548 2.09234 2.09536 2.09958 2.08946 2.09414 2.08449 2.09897 2.09970 -0.03294 3.10247 -1.21396 0.94277 2.94528 0.97671 3.13344 -1.14724 3.02346 -1.10298 0.89952 -1.04594 2.08087 3.07275 -0.08362 1.02753 -2.12884 -1.08770 3.06381 0.98935 1.07993 -1.05174 -3.12620 3.12304 0.99137 -1.08309 0.64587 -2.50231 -1.44174 1.69325 2.72872 -0.41947 -1.73094 1.42710 2.41496 -0.71017 0.37408 -2.75106 3.11885 -0.03491 -0.00847 3.12096 -3.11707 0.01955 0.01001 -3.13656 -3.13282 0.00189 -0.00721 3.12751 3.13402 -0.00701 0.00850 -3.13253 0.00148 3.13960 -3.12797 0.01015 -0.00461 3.13681 -3.14129 0.00013 0.00117 3.13736 -3.13353 0.00267 -0.00378 -3.14019 3.13725 0.00084 0.00413 3.14092 -3.13398 0.00281 -0.00259 -3.13938 3.13917 0.00239 0.00373 3.13806 -3.13245 0.00187 -0.00244 -3.13677 3.13395 -0.00038 -0.00001 0.00002 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00002 0.00004 -0.00004 0.00012 0.00001 -0.00018 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 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0.00002 -0.00004 -0.00006 -0.00012 0.00000 -0.00002 0.00000 -0.00002 0.00010 0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00008 0.00006 -0.00003 0.00005 0.00000 0.00007 -0.00002 -0.00010 0.00004 -0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00005 0.00000 0.00002 0.00001 -0.00005 0.00004 -0.00006 -0.00006 0.00021 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00007 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00006 0.00020 -0.00003 -0.00023 0.00027 -0.00003 -0.00022 0.00008 0.00005 -0.00014 0.00004 -0.00018 0.00016 -0.00001 0.00007 -0.00006 -0.00007 0.00013 -0.00004 0.00000 -0.00001 -0.00001 -0.00009 0.00009 -0.00001 0.00019 -0.00008 -0.00011 0.00005 -0.00007 0.00002 0.00003 -0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 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-0.00020 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00008 -0.00005 -0.00008 -0.00002 -0.00004 0.00011 -0.00002 0.00009 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00008 -0.00009 -0.00006 0.00001 -0.00003 0.00003 0.00003 -0.00004 0.00016 0.00009 0.00000 0.00004 0.00001 0.00005 0.00001 -0.00003 0.00002 -0.00001 2.66093 1.88221 2.36086 2.99122 2.94090 2.92255 2.91781 2.87652 2.08403 2.09148 2.68713 2.67685 2.08260 2.08267 2.08676 2.68279 2.68379 2.66624 2.06965 2.67205 2.06604 2.67095 2.07370 2.66983 2.07080 2.67312 2.07119 2.66812 2.07098 2.07061 2.67180 2.07127 2.67266 2.07117 2.07091 1.89388 1.92995 1.92408 1.90779 1.97041 1.86272 1.86599 1.99791 1.89003 1.87493 1.92615 1.90926 1.85996 2.09617 2.12366 2.06325 1.93168 1.94123 1.91968 1.91357 1.88138 1.87449 2.10453 2.11517 2.06337 2.10701 1.97163 2.20453 2.11125 2.08784 2.08403 2.11015 2.09890 2.07413 2.11374 2.08209 2.08734 2.10968 2.08475 2.08875 2.09959 2.08802 2.09557 2.10155 2.08606 2.09558 2.08054 2.10144 2.10119 2.09546 2.09234 2.09537 2.09959 2.08944 2.09414 2.08449 2.09898 2.09970 -0.03297 3.10229 -1.21433 0.94247 2.94509 0.97688 3.13368 -1.14689 3.02313 -1.10325 0.89937 -1.04524 2.08119 3.07309 -0.08366 1.02804 -2.12871 -1.08811 3.06338 0.98891 1.07996 -1.05174 -3.12620 3.12308 0.99139 -1.08308 0.64505 -2.50330 -1.44262 1.69222 2.72760 -0.42075 -1.73146 1.42661 2.41442 -0.71070 0.37340 -2.75171 3.11867 -0.03512 -0.00828 3.12111 -3.11691 0.01972 0.00979 -3.13676 -3.13281 0.00193 -0.00722 3.12752 3.13401 -0.00696 0.00852 -3.13245 0.00142 3.13952 -3.12799 0.01011 -0.00449 3.13680 -3.14120 0.00009 0.00117 3.13736 -3.13356 0.00263 -0.00380 -3.14022 3.13717 0.00075 0.00408 3.14093 -3.13401 0.00284 -0.00257 -3.13942 3.13933 0.00248 0.00373 3.13810 -3.13244 0.00192 -0.00243 -3.13680 3.13397 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.002573 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.080933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 33 8 4 5 6 8 7 19 20 9 10 21 22 23 11 12 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 34 1.4081 0.996 1.2493 1.5829 1.5562 1.5466 1.544 1.5222 1.1028 1.1068 1.422 1.4165 1.1021 1.1021 1.1043 1.4197 1.4202 1.4109 1.0952 1.414 1.0933 1.4134 1.0973 1.4128 1.0958 1.4146 1.096 1.4119 1.0959 1.0957 1.4139 1.0961 1.4143 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 4 5 5 6 3 3 3 7 7 19 3 3 9 3 3 3 21 21 22 4 4 11 1 1 2 5 5 13 5 5 14 7 7 16 7 7 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 3 3 3 3 3 3 4 4 4 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 33 5 6 8 6 8 8 7 19 20 19 20 20 9 10 10 21 22 23 22 23 23 11 12 12 2 3 3 13 24 24 14 25 25 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 34 34 108.5143 110.5696 110.2416 109.3211 112.8766 106.7255 106.9306 114.4668 108.293 107.4322 110.3585 109.3995 106.559 120.1023 121.6708 118.2217 110.6847 111.2208 109.9895 109.636 107.7923 107.4018 120.5843 121.1852 118.224 120.7195 112.9657 126.3138 120.9621 119.6282 119.4061 120.8997 120.2586 118.841 121.1067 119.297 119.5952 120.8759 119.4467 119.6773 120.2971 119.6344 120.0682 120.409 119.5227 120.0684 119.2079 120.4034 120.3882 120.062 119.8821 120.0552 120.2969 119.7172 119.9852 119.4327 120.2622 120.3038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 33 33 5 5 5 6 6 6 8 8 8 4 4 6 6 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 19 19 20 20 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 5 5 24 24 5 5 25 25 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 2 3 7 19 20 7 19 20 7 19 20 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 11 12 11 12 11 12 13 24 13 24 14 25 14 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 34 17 34 16 34 16 -1.8872 177.7586 -69.5551 54.0169 168.752 55.9611 179.533 -65.7318 173.2318 -63.1963 51.5388 -59.928 119.2251 176.0559 -4.7911 58.8732 -121.9738 -62.3207 175.5433 56.6855 61.8757 -60.2603 -179.1181 178.9372 56.8012 -62.0566 37.0059 -143.372 -82.6058 97.0163 156.3442 -24.0337 -99.1758 81.767 138.3672 -40.69 21.4334 -157.6239 178.6969 -2.0004 -0.4851 178.8176 -178.5948 1.12 0.5737 -179.7115 -179.4976 0.1085 -0.4129 179.1932 179.566 -0.4019 0.4871 -179.4807 0.0846 179.8859 -179.2196 0.5817 -0.2639 179.726 -179.9827 0.0073 0.0668 179.7576 -179.5381 0.1527 -0.2168 -179.9194 179.7509 0.0484 0.2368 179.9613 -179.5637 0.1609 -0.1487 -179.8732 179.8614 0.1369 0.2139 179.7977 -179.4764 0.1074 -0.1398 -179.7235 179.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:6,18,15,16,17,13,14,11,12,9,10,4,7,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:34OO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s5;s7;s7;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229718 0.000000 2.415884 2.492077 0.000000 2.665931 3.647860 1.551161 0.000000 3.143891 3.269298 1.525255 2.524277 0.000000 3.628819 2.846546 1.532422 2.534802 2.560934 0.000000 4.153787 4.934550 2.548227 1.503778 3.096628 3.015206 0.000000 1.382100 1.205567 1.541622 2.522045 2.466644 2.449309 3.880374 0.000000 3.033489 3.739748 2.528868 3.143895 1.406412 3.849783 3.872166 2.906391 0.000000 4.508114 4.214819 2.556230 3.541189 1.400616 2.906959 3.612483 3.645113 2.419872 0.000000 5.117725 5.646254 3.470722 2.520234 4.265861 3.373073 1.403661 4.733599 5.204650 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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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85943 0.94701 0.88668 1.17343 1.20106 1.09502 0.39221 0.44683 0.30302 1.13244 0.85921 0.97446 0.82821 1.10287 1.07417 1.23682 0.26476 0.34168 0.36574 1.17431 0.81381 0.72742 0.55331 0.84434 0.86687 0.89613 0.01006 0.00503 -0.00165 1.17424 0.81405 0.71897 0.72394 0.86410 0.91604 0.90263 0.06748 0.25755 0.20037 1.17436 0.81381 0.75374 0.40207 0.80676 0.88698 0.90520 0.13182 -0.14170 -0.17309 1.17418 0.81425 0.72092 0.73373 0.93874 0.92717 0.86790 0.22672 0.24415 0.15627 1.17436 0.81388 0.75532 0.37754 0.88969 0.90797 0.80293 -0.09624 -0.23219 0.09463 1.17463 0.81373 0.80669 0.23991 0.87992 0.78197 0.78706 0.15401 0.17164 0.06774 1.17433 0.81398 0.74969 0.55462 0.79649 0.93671 0.90631 0.20221 0.08021 0.18240 1.17434 0.81396 0.75212 0.55087 0.80012 0.92002 0.91354 0.22320 0.01649 0.21610 1.17436 0.81400 0.75240 0.53848 0.90169 0.92365 0.80538 0.07697 0.23794 0.21266 1.17436 0.81396 0.75388 0.54305 0.91345 0.90992 0.80692 0.13139 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-69.1408 -94.4785 0.8949 90.7103 75.4417 57.1593 -808.6373 -638.0188 -402.6486 47.4670 -45.7889 -13.6104 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 0 224.1699999999999 AuxInfo=1/0/N:6,18,15,16,17,13,14,11,12,9,10,4,7,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:34OO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s5;s7;s7;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311033 0.000000 2.462394 2.495902 0.000000 2.769216 3.679784 1.582884 0.000000 3.140544 3.326204 1.556227 2.580372 0.000000 3.722237 2.820999 1.546573 2.567363 2.585540 0.000000 4.272740 4.976607 2.611203 1.522185 3.201612 3.054207 0.000000 1.408107 1.249323 1.544022 2.550839 2.487742 2.483283 3.933591 0.000000 3.068759 3.972197 2.581393 3.141059 1.421970 3.909206 3.867136 3.030465 0.000000 4.482587 4.152304 2.596760 3.681232 1.416516 2.911521 3.868105 3.613736 2.435882 0.000000 5.261243 5.660533 3.541424 2.555711 4.382021 3.423882 1.419691 4.789365 5.223647 4.855296 0.000000 5.023438 5.879936 3.396621 2.563752 3.330303 3.986308 1.420203 4.785359 3.719405 3.755770 2.437119 0.000000 4.367963 5.150600 3.886995 4.447247 2.465167 5.048674 4.916584 4.349645 1.410921 2.817975 6.279445 4.415504 0.000000 5.457324 5.293213 3.898640 4.845178 2.462336 4.323598 4.917645 4.776683 2.815391 1.414001 5.976845 4.445385 2.437992 0.000000 5.419901 5.724261 4.412057 5.165194 2.856114 5.224013 5.372950 5.083738 2.450605 2.452352 6.613948 4.744962 1.414573 1.411926 0.000000 6.614344 6.980043 4.775426 3.860759 5.370637 4.529538 2.467114 6.124912 6.191084 5.587743 1.413421 2.821867 7.062109 6.539246 7.222928 0.000000 6.424780 7.157561 4.666395 3.863849 4.548787 4.966680 2.464236 6.119805 4.982621 4.659168 2.816919 1.412829 5.465656 5.170960 5.556091 2.442254 0.000000 7.115912 7.642127 5.242012 4.377285 5.443628 5.200057 2.855152 6.697003 6.094951 5.506228 2.449271 2.452037 6.718020 6.187649 6.764249 1.413872 1.414319 0.000000 2.477099 4.030335 2.194903 1.102832 2.748849 3.508928 2.168251 2.792231 2.765116 4.023970 3.370339 2.759770 4.028726 4.979037 4.989496 4.563207 4.129946 4.871542 0.000000 2.828437 3.653617 2.186339 1.106760 3.509039 2.821565 2.158962 2.684434 4.086298 4.603533 2.651707 3.435589 5.447499 5.847251 6.208083 4.051084 4.601793 4.852980 1.771126 0.000000 4.590062 3.905201 2.193289 2.830866 2.860237 1.102063 2.726506 3.461317 4.225276 2.834275 2.912855 3.488651 5.215556 4.169385 5.200929 3.768848 4.227705 4.351428 3.822753 3.236042 0.000000 4.089843 2.602146 2.200113 3.538260 2.855666 1.102121 4.098086 2.704106 4.188156 2.880885 4.489146 4.889466 5.189731 4.207270 5.206324 5.513395 5.842168 6.118809 4.363994 3.800918 1.801537 0.000000 3.872314 2.923953 2.186063 2.774686 3.536130 1.104250 3.325984 2.730674 4.747092 4.009134 3.357199 4.514482 5.987584 5.422712 6.277218 4.540031 5.451292 5.467693 3.782821 2.579267 1.782592 1.778198 0.000000 2.406345 3.911911 2.772399 2.992692 2.182043 4.280562 3.973838 2.861189 1.095214 3.431351 5.336533 3.993565 2.169707 3.910488 3.438070 6.412412 5.342538 6.419690 2.311105 3.780647 4.736088 4.671013 4.924634 0.000000 4.995576 4.251586 2.810429 3.946950 2.182351 2.504009 3.975638 3.901497 3.434676 1.093318 4.675990 4.047349 3.911103 2.164768 3.433230 5.329829 4.783638 5.379711 4.541392 4.732149 2.227929 2.331902 3.583426 4.346794 0.000000 5.170958 5.381175 3.647353 2.753931 4.795379 3.323666 2.178154 4.653392 5.710948 5.356483 1.097345 3.432856 6.894788 6.605045 7.291084 2.175757 3.914225 3.440628 3.668606 2.415752 3.030928 4.370071 2.905272 5.728071 5.085529 0.000000 4.733710 5.785744 3.393273 2.769084 2.922578 4.296373 2.178989 4.647239 2.942159 3.435818 3.432377 1.095823 3.468005 3.894572 3.914903 3.917662 2.174855 3.441784 2.609715 3.788433 3.966423 5.076143 4.966001 3.241557 4.008065 4.341344 0.000000 4.782914 5.859175 4.753706 5.141346 3.453086 6.028543 5.658348 5.040079 2.172846 3.913954 7.060955 5.087778 1.096028 3.434136 2.180803 7.836525 6.112877 7.430156 4.525247 6.097957 6.238388 6.198181 6.910888 2.490633 5.007111 7.687834 4.050793 0.000000 6.477197 6.082614 4.769886 5.744760 3.448939 4.921794 5.657015 5.687891 3.911268 2.174314 6.573077 5.130306 3.434463 1.095916 2.178328 6.977334 5.633112 6.553730 5.976059 6.723798 4.626378 4.686737 6.021860 5.006375 2.481433 7.217502 4.687757 4.345078 0.000000 6.418468 6.739778 5.507748 6.220281 3.951831 6.286646 6.351464 6.141438 3.444827 3.446520 7.582050 5.588125 2.184135 2.181587 1.095717 8.089856 6.253245 7.501074 5.990101 7.275594 6.213967 6.221061 7.351861 4.343269 4.336650 8.310227 4.718141 2.518246 2.515294 0.000000 7.427440 7.646091 5.608162 4.732640 6.326974 5.157296 3.455884 6.887562 7.219808 6.495535 2.177800 3.917900 8.122360 7.485652 8.247378 1.096070 3.437785 2.180066 5.495349 4.737013 4.392629 6.100114 4.996997 7.426624 6.116124 2.501451 5.013693 8.916412 7.856937 9.114891 0.000000 7.126182 7.933370 5.442862 4.737927 5.052284 5.829805 3.452743 6.880185 5.301086 5.025581 3.912909 2.175446 5.512204 5.245550 5.487355 3.437197 1.096017 2.179674 4.848345 5.561427 5.081648 6.622339 6.416864 5.725725 5.250868 5.010207 2.498704 6.059704 5.617480 6.016504 4.346409 0.000000 0.996007 2.366361 3.318206 3.728972 3.952131 4.419402 5.244203 1.966085 3.807471 5.224356 6.168800 6.019335 4.992130 6.144276 6.055931 7.544116 7.420654 8.094505 3.439194 3.644900 5.377398 4.625286 4.475315 3.117801 5.718654 5.982563 5.707694 5.307592 7.144776 7.006334 8.316191 8.117144 0.000000 8.209379 8.697972 6.304443 5.473148 6.435116 6.179284 3.951026 7.775752 7.071007 6.368440 3.443749 3.445883 7.583471 6.931462 7.521666 2.182126 2.182974 1.095877 5.946524 5.927134 5.262557 7.050807 6.439579 7.436194 6.191285 4.346661 4.347053 8.272625 7.176615 8.168097 2.515098 2.515048 9.189315 0.000000 0.5494038 0.3449231 0.2563781 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9126 LenP2D= 30340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.384302677088 -768.432499822461 -0.048197145373 -768.628237829258 -0.195738006797 -767.772611790468 0.855626038790 -768.643092947573 -0.870481157105 -768.733973381827 -0.090880434254 -768.735148732561 -0.001175350734 -768.735389783280 -0.000241050719 -768.735435476731 -0.000045693451 -768.735439955931 -0.000004479200 -768.735457512571 -0.000017556640 -768.735457567725 -0.000000055154 -768.735457784423 -0.000000216698 -768.735457909591 -0.000000125168 -768.735457933328 -0.000000023737 -768.735457934079 -0.000000000751 -768.735457934139 -0.000000000060 -768.735457934145 -0.000000000006 -768.735457934 18 7.656794121986e+02 -4.358648753663e+03 1.540182025550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05038320e-01 2.21195163e-01 -4.01477686e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 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 1 -0.006124831 -0.002399805 -0.030301154 0.044075497 -0.019065206 0.051755649 0.007682900 -0.012828263 0.005289685 -0.001374323 -0.006662386 -0.017148333 0.000483044 -0.004754290 0.001726466 -0.001697016 0.003724244 0.009828678 0.006952931 -0.007355639 -0.003693570 -0.034501372 0.016261040 -0.032210101 0.002039987 -0.004123548 -0.007380377 -0.002659490 -0.000664079 0.007584314 -0.000793065 -0.002662767 0.001373319 0.003355831 0.004506679 -0.003042722 0.003979295 0.003035947 -0.008121823 -0.002396256 0.005818843 0.007560966 0.003019914 0.010381301 -0.001882825 -0.008080170 -0.005532618 0.005981414 -0.001488462 0.010212836 -0.002699667 -0.008486759 0.004796089 0.002244263 -0.000232399 0.000359742 0.006410115 -0.000043506 0.001902875 0.002935074 -0.002493968 0.001165190 0.000030253 0.002606453 0.000738063 0.000452552 -0.000798875 -0.004953718 -0.002028310 0.000127074 -0.001001247 -0.000669647 -0.000480502 -0.001128770 0.002184998 0.001511087 -0.005744784 0.000791459 0.002008704 0.001083476 -0.002622142 0.002170738 0.001286143 -0.004039495 -0.001028987 0.003182680 0.003205732 0.001407858 0.005024219 -0.000543963 -0.003926614 -0.002367130 0.002452888 -0.000880004 0.004648962 -0.001407976 0.001057972 0.000609087 0.004807326 -0.004992685 0.002506835 0.001176952 0.051755649 0.010128807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.745601745289 -768.745618977216 -0.000017231928 -768.745618986693 -0.000000009477 -768.745619048928 -0.000000062235 -768.745619120075 -0.000000071147 -768.745619125997 -0.000000005922 -768.745619126282 -0.000000000285 -768.745619126313 -0.000000000031 -768.745619126301 0.000000000012 -768.745619126 9 7.647847258986e+02 -4.316152779567e+03 1.519468115124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 -18.815154 -18.769775 -10.039002 -9.945042 -9.923031 -9.913320 -9.909145 -9.908832 -9.908523 -9.906485 -9.906216 -9.905003 -9.904682 -9.903939 -9.903461 -9.902779 -9.899978 -9.886542 -1.020593 -0.939272 -0.789648 -0.774235 -0.746248 -0.689551 -0.677397 -0.671144 -0.663806 -0.624067 -0.601188 -0.556462 -0.544580 -0.541954 -0.525888 -0.508065 -0.473780 -0.455862 -0.439593 -0.421772 -0.418683 -0.407419 -0.404621 -0.401157 -0.397260 -0.378894 -0.371603 -0.367627 -0.360914 -0.356308 -0.342542 -0.332130 -0.330882 -0.325370 -0.321153 -0.307719 -0.298005 -0.297317 -0.294018 -0.290135 -0.277350 -0.240685 -0.229272 -0.224653 -0.220161 -0.214527 -0.063049 -0.043629 -0.035797 -0.034162 -0.030509 0.032727 0.079663 0.088437 0.092699 0.097903 0.105905 0.114988 0.120029 0.129128 0.131711 0.134014 0.139563 0.141213 0.148291 0.150292 0.153105 0.163594 0.164540 0.178775 0.188791 0.195247 0.199961 0.205662 0.216640 0.221217 0.228288 0.236127 0.247724 0.254390 0.261470 0.269068 0.276460 0.281499 0.292434 0.292878 0.298834 0.305400 0.323823 0.324033 0.334862 0.338515 0.344727 0.354487 0.357333 0.363560 0.369753 0.372757 0.375981 0.380782 0.384823 0.395773 0.401429 0.407319 0.412297 0.418558 0.422187 0.433830 0.437984 0.439465 0.445845 0.452777 0.470448 0.479938 0.490616 0.501101 0.505082 0.519364 0.529329 0.542153 0.551871 0.561314 0.591963 0.594905 0.604047 0.616938 0.624542 0.630625 0.640190 0.645046 0.648217 0.670118 0.688209 0.695370 0.714660 0.725980 0.742348 0.778266 0.787495 0.800627 0.812251 0.844184 0.855719 0.871650 0.907818 0.915708 0.917909 0.946256 0.956298 0.961035 0.974378 0.995758 1.021344 1.026499 1.046929 1.079020 1.090305 1.092312 1.122878 1.132851 1.148049 1.165402 1.188945 1.210616 1.216749 1.245313 1.277833 1.302225 1.342672 1.376031 1.413566 1.459878 1.509906 1.512837 1.616947 1.728728 22.298352 22.355615 22.462029 22.547291 22.556608 22.562935 22.567263 22.614403 22.640836 22.656743 22.679509 22.689142 22.694270 22.717366 22.780721 22.788060 41.456271 41.545508 29.115972 29.116750 15.956600 15.958372 15.955106 15.955400 15.955490 15.955550 15.956032 15.954299 15.956114 15.954113 15.955824 15.956037 15.955962 15.954833 15.954510 15.955526 2.505950 2.857906 1.444177 1.486591 1.470575 1.575055 1.589760 1.599881 1.625774 1.436414 1.678316 1.588854 1.483965 1.455242 1.530505 1.521613 1.065268 1.073677 1.278244 1.754929 1.573058 1.565991 1.351601 1.304844 1.371560 1.263618 1.268739 1.344563 1.405299 1.806596 1.367693 1.311201 1.239687 1.064868 1.091312 1.288333 1.498058 1.445399 1.477593 1.382135 2.297632 2.090911 1.152786 1.269657 1.238100 1.375942 2.039186 1.407258 1.420797 1.515318 1.597919 1.564773 1.274166 1.653634 1.474777 1.218264 1.228337 1.567334 1.159625 1.245694 1.295974 1.188195 1.223444 1.467735 1.407553 1.301620 1.357270 1.358033 1.204875 1.464190 1.563122 1.414275 1.090493 1.394555 1.170492 1.495465 1.227644 1.135033 1.518527 1.297479 1.311804 1.429330 1.268519 1.351496 1.566030 1.242934 1.358528 1.434959 1.741458 1.439887 1.678844 1.644178 1.696902 1.787153 1.780421 1.792796 1.724292 1.666946 1.791710 1.877616 1.734071 1.647313 1.990447 1.811091 1.786329 1.863944 1.808048 2.075898 2.143831 2.198332 2.138369 2.164309 2.370244 2.074603 1.893191 2.133460 2.084511 1.796538 2.061036 1.794160 2.197183 1.991900 2.216709 2.331196 2.390074 2.247662 3.224651 2.437239 2.561741 2.191726 1.973139 1.964285 2.414791 1.998795 2.716007 2.539440 2.594575 2.501927 2.359784 2.780851 2.661077 2.762327 2.723935 2.673733 2.883294 2.965698 2.933452 2.964717 2.958387 2.957134 2.935286 2.863974 2.988598 3.093140 3.040556 3.041330 2.883631 2.793909 2.756699 2.689401 2.625932 2.602665 2.570223 2.894823 2.665838 2.785093 2.860428 2.867611 2.793252 2.778989 2.816028 3.076422 3.006125 2.969814 4.773629 5.250344 57.407656 57.406303 57.400449 57.409812 57.408965 57.406009 57.407106 57.403754 57.399531 57.397726 57.396021 57.394119 57.382489 57.399569 57.383077 57.382251 105.853562 105.840665 7.647847258986D+02 PT2884.300S 2018-01-17T09:55:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C 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 H -0.436986 -0.180360 0.110373 -0.639365 0.440025 -0.804019 0.512124 0.122699 -0.396954 -0.380755 -0.437516 -0.391529 -0.259735 -0.256345 -0.243688 -0.243581 -0.244251 -0.249380 0.252725 0.226658 0.238787 0.254433 0.224323 0.276054 0.246441 0.240208 0.262305 0.229684 0.229558 0.232818 0.227324 0.229707 0.376865 0.231353 0.00000 -9.91332 -9.90914 -9.90883 -9.90852 -9.90649 -9.90622 -9.90500 -9.90468 -9.90394 -9.90346 -9.90278 -9.89998 -9.88654 -1.02059 -0.93927 -0.78965 -0.77423 -0.74625 -0.68955 -0.67740 -0.67114 -0.66381 -0.62407 -0.60119 -0.55646 -0.54458 -0.54195 -0.52589 -0.50807 -0.47378 -0.45586 -0.43959 -0.42177 -0.41868 -0.40742 -0.40462 -0.40116 -0.39726 -0.37889 -0.37160 -0.36763 -0.36091 -0.35631 -0.34254 -0.33213 -0.33088 -0.32537 -0.32115 -0.30772 -0.29801 -0.29732 -0.29402 -0.29013 -0.27735 -0.24069 -0.22927 -0.22465 -0.22016 -0.21453 -0.06305 -0.04363 -0.03580 -0.03416 -0.03051 0.03273 0.07966 0.08844 0.09270 0.09790 0.10591 0.11499 0.12003 0.12913 0.13171 0.13401 0.13956 0.14121 0.14829 0.15029 0.15311 0.16359 0.16454 0.17877 0.18879 0.19525 0.19996 0.20566 0.21664 0.22122 0.22829 0.23613 0.24772 0.25439 0.26147 0.26907 0.27646 0.28150 0.29243 0.29288 0.29883 0.30540 0.32382 0.32403 0.33486 0.33852 0.34473 0.35449 0.35733 0.36356 0.36975 0.37276 0.37598 0.38078 0.38482 0.39577 0.40143 0.40732 0.41230 0.41856 0.42219 0.43383 0.43798 0.43947 0.44585 0.45278 0.47045 0.47994 0.49062 0.50110 0.50508 0.51936 0.52933 0.54215 0.55187 0.56131 0.59196 0.59491 0.60405 0.61694 0.62454 0.63062 0.64019 0.64505 0.64822 0.67012 0.68821 0.69537 0.71466 0.72598 0.74235 0.77827 0.78749 0.80063 0.81225 0.84418 0.85572 0.87165 0.90782 0.91571 0.91791 0.94626 0.95630 0.96103 0.97438 0.99576 1.02134 1.02650 1.04693 1.07902 1.09031 1.09231 1.12288 1.13285 1.14805 1.16540 1.18895 1.21062 1.21675 1.24531 1.27783 1.30223 1.34267 1.37603 1.41357 1.45988 1.50991 1.51284 1.61695 1.72873 22.29835 22.35561 22.46203 22.54729 22.55661 22.56293 22.56726 22.61440 22.64084 22.65674 22.67951 22.68914 22.69427 22.71737 22.78072 22.78806 41.45627 41.54551 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 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 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-0.387616 -0.252824 -0.246276 -0.240048 -0.237933 -0.234357 -0.244483 0.247800 0.218516 0.239565 0.249128 0.220839 0.268063 0.251169 0.230378 0.251491 0.226013 0.225452 0.229416 0.224080 0.224935 0.379270 0.227494 0.00000 -2.87949428e-01 3.03402166e-01 -4.12462527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7319 0.7712 -1.0484 1.4931 -106.7017 -97.2458 -103.3834 2.8377 -11.4324 3.0579 -4.2580 5.1978 -0.9398 2.8377 -11.4324 3.0579 -33.1207 30.2891 -13.4576 5.0228 13.8769 -20.4424 17.5712 12.6087 -18.0976 25.9812 -3278.8100 -1816.8056 -675.9942 -122.8865 -129.2497 -8.6232 101.6011 49.0500 65.9168 -833.3697 -683.3703 -419.4146 54.3442 -54.4615 -11.8100 0 -768.7456191 3.348E-9 1.782E-5 -3.1657553,3.8644561,-0.6987008,2.1097408,-8.4996864,2.2734535 C01 [X(C16H16O2)] -0.2879494 0.3034022 -0.4124625 @ -0.000026540 0.000001523 0.000001556 -0.000005304 0.000006778 0.000002050 -0.000044649 0.000082173 0.000024000 0.000017972 -0.000029238 -0.000031166 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-0.000008605 0.000005008 -0.000000439 0.000000946 0.000019664 -0.000011344 0.000006085 0.000002661 0.000003688 -0.000002327 224.1699999999999 AuxInfo=1/0/N:6,18,15,16,17,13,14,11,12,9,10,4,7,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:34OO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s5;s7;s7;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000242441 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:6,18,15,16,17,13,14,11,12,9,10,4,7,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:34OO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s5;s7;s7;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26867.inp" -scrdir="/scratch/" chk=000242441-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 000242441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 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 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000054 0.062176 0.019405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.140631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.1543490762 212 496 212 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:6,18,15,16,17,13,14,11,12,9,10,4,7,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:34OO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s5;s7;s7;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311033 0.000000 2.462394 2.495902 0.000000 2.769216 3.679783 1.582884 0.000000 3.140544 3.326204 1.556227 2.580373 0.000000 3.722237 2.820999 1.546572 2.567363 2.585541 0.000000 4.272740 4.976607 2.611204 1.522185 3.201612 3.054207 0.000000 1.408108 1.249323 1.544022 2.550839 2.487742 2.483282 3.933591 0.000000 3.068759 3.972197 2.581392 3.141059 1.421969 3.909205 3.867136 3.030465 0.000000 4.482588 4.152304 2.596760 3.681232 1.416516 2.911521 3.868106 3.613737 2.435882 0.000000 5.261242 5.660533 3.541424 2.555710 4.382022 3.423881 1.419690 4.789364 5.223647 4.855296 0.000000 5.023437 5.879936 3.396621 2.563752 3.330303 3.986307 1.420203 4.785358 3.719405 3.755770 2.437119 0.000000 4.367964 5.150601 3.886995 4.447247 2.465167 5.048675 4.916585 4.349646 1.410922 2.817975 6.279445 4.415504 0.000000 5.457324 5.293213 3.898640 4.845179 2.462337 4.323598 4.917646 4.776684 2.815392 1.414001 5.976845 4.445384 2.437993 0.000000 5.419900 5.724261 4.412056 5.165194 2.856113 5.224013 5.372950 5.083737 2.450605 2.452352 6.613947 4.744962 1.414573 1.411926 0.000000 6.614344 6.980043 4.775426 3.860759 5.370638 4.529538 2.467114 6.124912 6.191084 5.587743 1.413421 2.821867 7.062109 6.539246 7.222928 0.000000 6.424779 7.157560 4.666395 3.863849 4.548787 4.966680 2.464236 6.119805 4.982621 4.659168 2.816919 1.412829 5.465657 5.170959 5.556090 2.442254 0.000000 7.115911 7.642126 5.242012 4.377285 5.443628 5.200057 2.855151 6.697002 6.094951 5.506228 2.449272 2.452036 6.718020 6.187649 6.764249 1.413872 1.414318 0.000000 2.477099 4.030334 2.194903 1.102832 2.748848 3.508928 2.168251 2.792231 2.765116 4.023970 3.370339 2.759770 4.028726 4.979037 4.989496 4.563208 4.129947 4.871542 0.000000 2.828436 3.653616 2.186339 1.106760 3.509039 2.821564 2.158962 2.684433 4.086297 4.603532 2.651707 3.435589 5.447499 5.847251 6.208082 4.051084 4.601793 4.852980 1.771126 0.000000 4.590061 3.905201 2.193289 2.830866 2.860238 1.102063 2.726506 3.461317 4.225276 2.834275 2.912854 3.488650 5.215556 4.169385 5.200929 3.768848 4.227704 4.351428 3.822753 3.236041 0.000000 4.089842 2.602146 2.200112 3.538260 2.855667 1.102121 4.098086 2.704105 4.188155 2.880885 4.489146 4.889466 5.189731 4.207270 5.206324 5.513395 5.842168 6.118809 4.363993 3.800917 1.801538 0.000000 3.872314 2.923953 2.186063 2.774686 3.536130 1.104250 3.325984 2.730674 4.747091 4.009133 3.357199 4.514482 5.987584 5.422712 6.277217 4.540031 5.451292 5.467693 3.782821 2.579267 1.782592 1.778197 0.000000 2.406345 3.911911 2.772399 2.992692 2.182042 4.280561 3.973838 2.861189 1.095213 3.431351 5.336533 3.993565 2.169707 3.910488 3.438069 6.412412 5.342538 6.419689 2.311105 3.780647 4.736088 4.671013 4.924634 0.000000 4.995575 4.251586 2.810429 3.946950 2.182351 2.504009 3.975638 3.901496 3.434675 1.093318 4.675990 4.047348 3.911103 2.164768 3.433229 5.329829 4.783637 5.379710 4.541391 4.732149 2.227930 2.331903 3.583425 4.346794 0.000000 5.170958 5.381175 3.647353 2.753931 4.795380 3.323666 2.178154 4.653392 5.710948 5.356483 1.097345 3.432856 6.894789 6.605046 7.291084 2.175757 3.914225 3.440628 3.668607 2.415752 3.030928 4.370071 2.905272 5.728071 5.085529 0.000000 4.733710 5.785744 3.393273 2.769084 2.922578 4.296373 2.178989 4.647239 2.942160 3.435818 3.432377 1.095822 3.468006 3.894573 3.914903 3.917662 2.174855 3.441783 2.609715 3.788432 3.966423 5.076143 4.966000 3.241558 4.008065 4.341344 0.000000 4.782913 5.859175 4.753705 5.141346 3.453086 6.028543 5.658348 5.040079 2.172846 3.913954 7.060954 5.087778 1.096027 3.434137 2.180803 7.836525 6.112877 7.430156 4.525246 6.097956 6.238388 6.198181 6.910887 2.490632 5.007111 7.687834 4.050793 0.000000 6.477197 6.082614 4.769886 5.744760 3.448939 4.921793 5.657016 5.687891 3.911268 2.174314 6.573077 5.130305 3.434463 1.095915 2.178328 6.977335 5.633112 6.553730 5.976059 6.723797 4.626378 4.686737 6.021860 5.006375 2.481433 7.217503 4.687757 4.345078 0.000000 6.418468 6.739778 5.507747 6.220280 3.951830 6.286646 6.351464 6.141438 3.444827 3.446520 7.582049 5.588124 2.184135 2.181587 1.095718 8.089856 6.253244 7.501073 5.990100 7.275593 6.213967 6.221061 7.351860 4.343268 4.336650 8.310227 4.718141 2.518246 2.515294 0.000000 7.427440 7.646091 5.608161 4.732640 6.326974 5.157296 3.455884 6.887562 7.219808 6.495534 2.177800 3.917900 8.122360 7.485652 8.247378 1.096069 3.437785 2.180067 5.495349 4.737013 4.392628 6.100114 4.996997 7.426623 6.116124 2.501451 5.013692 8.916411 7.856937 9.114890 0.000000 7.126182 7.933370 5.442861 4.737927 5.052284 5.829805 3.452743 6.880184 5.301086 5.025581 3.912909 2.175446 5.512204 5.245550 5.487355 3.437198 1.096017 2.179673 4.848345 5.561426 5.081648 6.622339 6.416864 5.725725 5.250868 5.010207 2.498703 6.059704 5.617480 6.016503 4.346409 0.000000 0.996007 2.366361 3.318206 3.728972 3.952131 4.419402 5.244203 1.966085 3.807471 5.224356 6.168800 6.019335 4.992131 6.144276 6.055930 7.544116 7.420654 8.094505 3.439194 3.644900 5.377398 4.625285 4.475315 3.117801 5.718653 5.982563 5.707694 5.307592 7.144776 7.006334 8.316190 8.117144 0.000000 8.209379 8.697972 6.304443 5.473148 6.435116 6.179284 3.951026 7.775752 7.071007 6.368440 3.443749 3.445883 7.583471 6.931462 7.521666 2.182126 2.182975 1.095877 5.946524 5.927134 5.262557 7.050808 6.439580 7.436194 6.191285 4.346661 4.347052 8.272625 7.176615 8.168097 2.515098 2.515048 9.189315 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:6,18,15,16,17,13,14,11,12,9,10,4,7,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1/rA:34OO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s3;s5;s5;s7;s7;s9;s10;s13s14;s11;s12;s16s17;s4;s4;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5494038 0.3449231 0.2563782 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9126 LenP2D= 30340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.406542408791 -768.412639557967 -0.006097149177 -768.600800242930 -0.188160684962 -767.990589648936 0.610210593994 -768.692928482335 -0.702338833399 -768.744356923734 -0.051428441399 -768.745594304259 -0.001237380524 -768.745660205009 -0.000065900750 -768.745678377468 -0.000018172459 -768.745681298065 -0.000002920597 -768.745616516555 0.000064781510 -768.745616713479 -0.000000196924 -768.745616763340 -0.000000049860 -768.745616944508 -0.000000181168 -768.745616976944 -0.000000032436 -768.745616978039 -0.000000001095 -768.745616978079 -0.000000000040 -768.745616978083 -0.000000000004 -768.745616978 18 7.647847794797e+02 -4.316152892729e+03 1.519468147195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736049. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.53D+02 6.80D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 7.65D+01 2.11D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.03D-01 5.48D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 7.93D-05 6.49D-04. 68 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.00D-08 1.87D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.31D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.06D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.896 2.714 189.514 -20.324 -6.061 136.257 288.164 4.324 368.935 -53.874 -20.233 284.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2731S 2018-01-17T10:07:10.000+01:00 -18.81516 -18.76978 -10.03900 -9.94504 -9.92304 -9.91331 -9.90915 -9.90883 -9.90852 -9.90649 -9.90621 -9.90501 -9.90468 -9.90394 -9.90346 -9.90277 -9.89997 -9.88654 -1.02059 -0.93927 -0.78965 -0.77424 -0.74625 -0.68955 -0.67740 -0.67114 -0.66381 -0.62406 -0.60119 -0.55646 -0.54459 -0.54195 -0.52589 -0.50806 -0.47378 -0.45586 -0.43959 -0.42177 -0.41868 -0.40742 -0.40462 -0.40116 -0.39726 -0.37890 -0.37160 -0.36763 -0.36091 -0.35631 -0.34254 -0.33213 -0.33088 -0.32537 -0.32115 -0.30772 -0.29801 -0.29732 -0.29402 -0.29013 -0.27735 -0.24068 -0.22928 -0.22465 -0.22016 -0.21452 -0.06304 -0.04364 -0.03579 -0.03416 -0.03051 0.03273 0.07966 0.08844 0.09271 0.09790 0.10591 0.11499 0.12003 0.12914 0.13172 0.13402 0.13957 0.14122 0.14829 0.15030 0.15311 0.16360 0.16454 0.17879 0.18880 0.19525 0.19996 0.20566 0.21665 0.22125 0.22830 0.23614 0.24774 0.25438 0.26148 0.26907 0.27650 0.28151 0.29246 0.29290 0.29885 0.30543 0.32383 0.32402 0.33489 0.33852 0.34474 0.35449 0.35735 0.36354 0.36975 0.37276 0.37598 0.38077 0.38481 0.39579 0.40143 0.40731 0.41230 0.41855 0.42219 0.43382 0.43798 0.43947 0.44586 0.45277 0.47044 0.47994 0.49065 0.50110 0.50507 0.51936 0.52934 0.54216 0.55191 0.56132 0.59197 0.59491 0.60403 0.61693 0.62455 0.63063 0.64019 0.64503 0.64821 0.67012 0.68823 0.69534 0.71465 0.72599 0.74235 0.77829 0.78751 0.80062 0.81231 0.84417 0.85575 0.87167 0.90783 0.91571 0.91792 0.94627 0.95629 0.96104 0.97439 0.99575 1.02134 1.02651 1.04692 1.07904 1.09030 1.09232 1.12288 1.13286 1.14805 1.16541 1.18894 1.21060 1.21676 1.24532 1.27783 1.30222 1.34267 1.37603 1.41357 1.45989 1.50991 1.51283 1.61697 1.72872 22.29835 22.35562 22.46203 22.54730 22.55661 22.56294 22.56726 22.61440 22.64084 22.65674 22.67951 22.68914 22.69427 22.71737 22.78072 22.78806 41.45627 41.54550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C 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 H -0.432452 -0.214400 0.082869 -0.612507 0.431639 -0.782452 0.502338 0.152296 -0.387610 -0.386477 -0.423366 -0.387537 -0.252817 -0.246222 -0.240064 -0.237967 -0.234389 -0.244437 0.247768 0.218479 0.239532 0.249120 0.220816 0.268180 0.251250 0.230325 0.251423 0.226023 0.225439 0.229430 0.224087 0.224954 0.379263 0.227468 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 O O C C C C C C C C C C C C C C C C -0.053190 -0.214400 0.082869 -0.146260 0.431639 -0.072984 0.502338 0.152296 -0.119430 -0.135227 -0.193041 -0.136113 -0.026794 -0.020784 -0.010634 -0.013880 -0.009435 -0.016969 0.00000 -2.51224296e-01 3.43052086e-01 -4.05250595e-01 1.76896311e+02 2.71414582e+00 1.89514057e+02 -2.03241027e+01 -6.06092840e+00 1.36257426e+02 -9.1211 -2.3615 -0.0007 -0.0005 -0.0004 5.5542 25.5530 41.7845 53.5247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1579 41.6003 53.5010 55.6684 81.0770 114.2443 158.7963 198.5658 227.8054 243.4108 280.3363 292.7874 330.0027 350.1287 377.9905 404.0431 405.9253 442.6138 473.8680 498.5245 526.7236 565.4832 611.1746 617.0125 617.5460 618.7059 689.4633 704.2325 705.3615 712.0848 756.9892 775.3464 799.8222 838.4409 853.6624 856.8667 895.3416 915.9265 927.2059 935.2786 976.5739 982.0334 990.5245 991.0652 994.5135 998.0904 1022.8554 1026.8401 1028.4310 1060.9710 1083.0908 1090.3901 1129.2461 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