Gaussian 09 GINC-KIMIK2075 CBGUSER 000237896 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.58019999999993 0 1 AuxInfo=1/0/N:15,14,12,10,8,7,6,4,13,11,9,5,1,3,2/rA:38ClOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s6;s7;s2;s8;s3s9;s10;s1s9;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11002.inp" -scrdir="/scratch/" chk=000237896.chk nprocshared=4 mem=3GB #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 000237896 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 35 16 16 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 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 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 R37 R38 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 13 5 9 5 11 5 6 16 17 18 7 19 20 8 21 22 10 23 24 11 13 25 12 26 27 28 29 14 30 31 32 33 15 34 35 36 37 38 1.7815 1.4402 1.4419 1.445 1.4466 1.5279 1.532 1.1079 1.1072 1.1054 1.5331 1.1071 1.1128 1.5348 1.1071 1.1069 1.5346 1.1077 1.1071 1.5456 1.5276 1.1124 1.5345 1.107 1.107 1.1027 1.1007 1.5352 1.1071 1.1069 1.1091 1.1049 1.5271 1.1076 1.1076 1.0959 1.0956 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 5 5 5 5 6 6 16 2 2 2 3 3 4 4 4 4 7 7 19 6 6 6 8 8 21 7 7 7 10 10 23 2 2 2 11 11 13 8 8 8 12 12 26 3 3 3 9 9 28 10 10 10 14 14 30 1 1 1 9 9 32 12 12 12 15 15 34 14 14 14 36 36 37 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 11 6 16 17 16 17 17 3 4 18 4 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 11 13 25 13 25 25 12 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 109.3404 109.2368 110.8673 109.1131 110.113 110.9561 110.4545 105.184 104.9102 112.5871 106.0479 109.9838 107.0913 115.5361 111.5605 110.0532 109.1792 110.0666 110.3465 105.4541 111.209 109.9946 110.0085 109.894 109.7503 105.8454 111.46 109.817 109.9254 109.8958 109.8808 105.7019 104.164 109.3201 103.5643 113.0837 114.0068 111.8531 111.3939 109.8756 109.8908 109.8417 109.8631 105.8251 105.4118 104.9032 107.1181 113.5762 114.6861 110.3229 111.5059 109.9475 109.9678 109.7892 109.79 105.6762 108.0813 107.5192 108.3583 111.7133 112.2148 108.7905 111.7068 109.8556 109.8613 109.6996 109.7044 105.8444 111.6058 111.2013 111.5992 107.4312 107.3461 107.4284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 9 9 9 5 5 5 11 11 11 5 5 5 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 2 13 13 13 25 25 25 2 2 2 11 11 11 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 12 12 12 34 34 34 35 35 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 5 5 5 9 9 9 5 5 5 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 4 18 11 13 25 2 4 18 9 28 29 2 3 18 2 3 18 2 3 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 12 26 27 12 26 27 12 26 27 3 28 29 3 28 29 3 28 29 1 32 33 1 32 33 1 32 33 14 30 31 14 30 31 14 30 31 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 38 -27.4129 92.1783 -140.5579 20.6599 -100.4699 140.1669 23.0667 -98.2497 135.4723 -10.4993 -130.6777 112.0625 49.935 166.5383 -72.1084 172.4276 -70.969 50.3843 -72.6047 43.9986 165.3519 -177.7388 59.7837 -55.5126 60.846 -61.6314 -176.9277 -55.3977 -177.8752 66.8285 179.0052 -59.0154 57.198 -58.525 63.4544 179.6678 57.453 179.4324 -64.3541 179.8361 -58.1358 57.7522 57.7982 179.8264 -64.2857 -58.2067 63.8215 179.7094 179.9109 57.9552 -58.0958 57.9283 -64.0273 179.9216 -57.9794 -179.9351 64.0138 -6.0315 108.2598 -123.5957 112.5546 -133.1542 -5.0096 -118.1915 -3.9003 124.2443 -58.5479 59.5424 -177.9687 -174.0974 -56.0072 66.4818 55.5551 173.6453 -63.8657 179.974 -58.0119 57.9451 -58.0507 63.9634 179.9203 57.9648 179.9788 -64.0642 179.9799 58.0078 -58.038 57.8746 -64.0976 179.8566 -57.8885 -179.8607 64.0935 60.0639 -179.988 -60.048 -177.8743 -57.9262 62.0138 -62.0084 57.9397 177.8797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 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= 47969 LenC2= 8389 LenP2D= 26312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.26D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00251 0.00285 0.00303 0.00308 0.00331 0.00376 0.00390 0.00401 0.00423 0.01226 0.03388 0.03413 0.03417 0.03446 0.03479 0.03539 0.03695 0.04148 0.04229 0.04647 0.04767 0.04768 0.04777 0.04797 0.04802 0.04817 0.04868 0.05107 0.05161 0.05481 0.05564 0.05795 0.05984 0.07299 0.07795 0.08300 0.08380 0.08402 0.08408 0.08433 0.08437 0.08499 0.10070 0.10723 0.11046 0.11930 0.12181 0.12252 0.12270 0.12312 0.12348 0.12368 0.13219 0.14423 0.15443 0.15947 0.15984 0.16023 0.16029 0.17678 0.19877 0.20637 0.21183 0.21790 0.21905 0.21920 0.21954 0.22238 0.23027 0.24289 0.25351 0.26452 0.28954 0.28988 0.29037 0.29151 0.29168 0.29660 0.30102 0.30991 0.31298 0.32364 0.32410 0.32709 0.32789 0.32856 0.32859 0.32881 0.32905 0.32913 0.32918 0.32922 0.32928 0.32944 0.32993 0.33073 0.33150 0.33201 0.33548 0.33852 0.34054 0.34136 0.34159 0.34263 0.35446 0.36180 0.38603 RFO step: Lambda=-6.40626830D-07. 1 2 3 0.00179775 0.00000281 0.00000000 0.00015930 0.00015929 0.00015929 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 R37 R38 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.56119 2.78307 2.79546 2.78529 2.78637 2.86993 2.92071 2.09215 2.08956 2.10886 2.91888 2.09815 2.09177 2.91988 2.09846 2.09730 2.92043 2.09744 2.09807 2.97838 2.87445 2.09321 2.92038 2.09797 2.09836 2.09234 2.08495 2.92142 2.09808 2.09818 2.07870 2.08093 2.91800 2.09617 2.09632 2.09104 2.08945 2.09104 1.84639 1.83041 1.96283 1.88370 1.88253 1.92398 1.93042 1.87754 1.82357 1.92627 1.90492 1.93097 1.90531 1.96717 1.96338 1.91211 1.90287 1.90629 1.91567 1.86069 1.97236 1.91133 1.90649 1.90721 1.90741 1.85537 1.97823 1.90640 1.90707 1.90705 1.90684 1.85416 1.81979 1.90578 1.91321 1.96140 1.93391 1.92651 1.97758 1.90690 1.90765 1.90687 1.90661 1.85416 1.83743 1.93364 1.86510 1.92807 1.98292 1.91448 1.97865 1.90800 1.90813 1.90548 1.90572 1.85370 1.94591 1.85535 1.83151 1.93879 1.94453 1.94323 1.97205 1.90473 1.90501 1.91212 1.91185 1.85436 1.93661 1.94738 1.93675 1.88144 1.87751 1.88134 0.65781 2.73402 -1.37818 -0.37716 -2.47676 1.69396 -0.67443 -2.74745 1.36129 0.42723 -1.65736 2.54099 1.16489 -3.10869 -0.96992 -2.99226 -0.98265 1.15612 -0.96843 1.04118 -3.10324 -3.11849 1.04089 -0.98926 1.06171 -1.06209 -3.09225 -1.01249 -3.13629 1.11673 -3.12309 -0.99258 1.03280 -0.99598 1.13453 -3.12327 1.03814 -3.11453 -1.08915 -3.12650 -0.99577 1.02573 1.02386 -3.12859 -1.10710 -0.99973 1.13100 -3.13069 -3.13314 1.01961 -1.00249 1.01968 -1.11076 -3.13286 -1.00205 -3.13249 1.12860 -0.03196 2.05633 -2.06682 2.02988 -2.16502 -0.00498 -2.08890 -0.00062 2.15942 -1.20481 0.86114 3.03858 3.06804 -1.14920 1.02824 0.89954 2.96549 -1.14026 -3.13606 -1.00589 1.01654 -1.00561 1.12456 -3.13620 1.01590 -3.13712 -1.11469 -3.13804 1.01332 -1.00635 1.01357 -1.11826 -3.13793 -1.00612 -3.13795 1.12557 1.04225 3.14067 -1.04413 -3.11325 -1.01483 1.08355 -1.08560 1.01282 3.11121 -0.00002 0.00008 0.00011 0.00000 0.00008 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00007 -0.00005 0.00004 -0.00005 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00009 0.00004 -0.00002 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00005 0.00000 0.00004 0.00008 -0.00001 0.00014 0.00006 0.00003 -0.00006 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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-0.00012 -0.00011 -0.00010 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 3.56112 2.78298 2.79552 2.78545 2.78649 2.86995 2.92070 2.09216 2.08957 2.10881 2.91888 2.09815 2.09177 2.91988 2.09846 2.09731 2.92043 2.09744 2.09807 2.97801 2.87446 2.09323 2.92038 2.09798 2.09835 2.09232 2.08501 2.92142 2.09808 2.09818 2.07870 2.08093 2.91800 2.09617 2.09633 2.09104 2.08945 2.09104 1.84671 1.83113 1.96293 1.88364 1.88255 1.92397 1.93041 1.87750 1.82392 1.92626 1.90491 1.93083 1.90515 1.96716 1.96333 1.91214 1.90288 1.90632 1.91567 1.86067 1.97240 1.91132 1.90648 1.90722 1.90739 1.85536 1.97820 1.90639 1.90709 1.90704 1.90686 1.85416 1.81984 1.90573 1.91310 1.96125 1.93393 1.92674 1.97761 1.90688 1.90766 1.90686 1.90662 1.85415 1.83780 1.93327 1.86525 1.92818 1.98261 1.91454 1.97864 1.90800 1.90814 1.90548 1.90573 1.85370 1.94597 1.85533 1.83156 1.93873 1.94454 1.94319 1.97206 1.90472 1.90501 1.91211 1.91186 1.85436 1.93662 1.94738 1.93675 1.88144 1.87750 1.88134 0.65658 2.73282 -1.37941 -0.37803 -2.47745 1.69309 -0.67152 -2.74465 1.36430 0.42395 -1.66078 2.53762 1.16447 -3.10877 -0.97032 -2.99268 -0.98273 1.15572 -0.96891 1.04103 -3.10370 -3.11889 1.04046 -0.98970 1.06133 -1.06250 -3.09266 -1.01282 -3.13665 1.11638 -3.12362 -0.99306 1.03229 -0.99648 1.13407 -3.12375 1.03764 -3.11500 -1.08964 -3.12658 -0.99587 1.02563 1.02375 -3.12873 -1.10723 -0.99982 1.13089 -3.13079 -3.13340 1.01937 -1.00272 1.01945 -1.11098 -3.13306 -1.00229 -3.13271 1.12839 -0.02942 2.05870 -2.06453 2.03231 -2.16276 -0.00279 -2.08627 0.00185 2.16181 -1.20542 0.86051 3.03787 3.06749 -1.14977 1.02759 0.89891 2.96483 -1.14100 -3.13608 -1.00591 1.01652 -1.00564 1.12453 -3.13623 1.01585 -3.13716 -1.11473 -3.13816 1.01320 -1.00645 1.01345 -1.11837 -3.13803 -1.00623 -3.13805 1.12547 1.04231 3.14073 -1.04407 -3.11320 -1.01478 1.08361 -1.08555 1.01287 3.11126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000029 0.009956 0.001797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023249e-06 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 R37 R38 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 13 5 9 5 11 5 6 16 17 18 7 19 20 8 21 22 10 23 24 11 13 25 12 26 27 28 29 14 30 31 32 33 15 34 35 36 37 38 1.8845 1.4727 1.4793 1.4739 1.4745 1.5187 1.5456 1.1071 1.1057 1.116 1.5446 1.1103 1.1069 1.5451 1.1105 1.1098 1.5454 1.1099 1.1103 1.5761 1.5211 1.1077 1.5454 1.1102 1.1104 1.1072 1.1033 1.5459 1.1103 1.1103 1.1 1.1012 1.5441 1.1092 1.1093 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 5 5 5 5 6 6 16 2 2 2 3 3 4 4 4 4 7 7 19 6 6 6 8 8 21 7 7 7 10 10 23 2 2 2 11 11 13 8 8 8 12 12 26 3 3 3 9 9 28 10 10 10 14 14 30 1 1 1 9 9 32 12 12 12 15 15 34 14 14 14 36 36 37 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 11 6 16 17 16 17 17 3 4 18 4 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 11 13 25 13 25 25 12 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 105.7901 104.875 112.462 107.9281 107.8612 110.2362 110.6048 107.5751 104.4828 110.3669 109.1437 110.6365 109.1661 112.7105 112.4932 109.5558 109.0265 109.2225 109.76 106.6097 113.0081 109.5112 109.2336 109.2751 109.2868 106.305 113.3441 109.2284 109.2671 109.2656 109.2541 106.2354 104.2664 109.1932 109.6188 112.3797 110.805 110.381 113.3071 109.2572 109.3005 109.2558 109.2408 106.2356 105.2769 110.7895 106.8626 110.4705 113.6132 109.6918 113.3684 109.3204 109.3276 109.1758 109.19 106.209 111.4923 106.3036 104.9379 111.0845 111.4133 111.3389 112.99 109.1328 109.1488 109.5562 109.541 106.2472 110.9597 111.5766 110.9679 107.7988 107.5732 107.793 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 9 5 5 5 11 11 11 5 5 5 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 2 13 13 13 25 25 25 2 2 2 11 11 11 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 12 12 12 34 34 34 35 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 5 5 5 9 9 9 5 5 5 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 4 18 11 13 25 2 4 18 9 28 29 2 3 18 2 3 18 2 3 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 12 26 27 12 26 27 12 26 27 3 28 29 3 28 29 3 28 29 1 32 33 1 32 33 1 32 33 14 30 31 14 30 31 14 30 31 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 37.6898 156.6479 -78.9639 -21.6098 -141.9076 97.057 -38.642 -157.4172 77.9961 24.4782 -94.9598 145.5879 66.7432 -178.1146 -55.5723 -171.4438 -56.3016 66.2407 -55.487 59.6553 -177.8024 -178.6763 59.6388 -56.6806 60.8317 -60.8532 -177.1726 -58.0115 -179.6964 63.9842 -178.94 -56.8705 59.1754 -57.0657 65.0038 -178.9504 59.481 -178.4495 -62.4037 -179.1351 -57.0533 58.7697 58.6631 -179.2551 -63.4321 -57.2803 64.8015 -179.3754 -179.5158 58.4193 -57.4386 58.4231 -63.6418 -179.4997 -57.4134 -179.4783 64.6638 -1.831 117.8188 -118.4199 116.3037 -124.0465 -0.2853 -119.6854 -0.0355 123.7257 -69.0305 49.3398 174.0978 175.7856 -65.844 58.914 51.5396 169.9099 -65.3321 -179.683 -57.633 58.2436 -57.6173 64.4327 -179.6907 58.2066 -179.7435 -63.8669 -179.7964 58.0588 -57.6597 58.0731 -64.0718 -179.7902 -57.6463 -179.7912 64.4904 59.7165 179.9471 -59.8241 -178.3763 -58.1457 62.0831 -62.2001 58.0305 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 0 0 0 211.58019999999993 AuxInfo=1/0/N:15,14,12,10,8,7,6,4,13,11,9,5,1,3,2/rA:38ClOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s6;s7;s2;s8;s3s9;s10;s1s9;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.975865 0.000000 4.784238 2.287574 0.000000 4.272016 2.469583 2.435441 0.000000 4.140241 1.440183 1.444975 1.527877 0.000000 3.981748 2.875180 3.777018 1.531980 2.519701 0.000000 4.785860 4.309619 4.954961 2.534515 3.886787 1.533149 0.000000 5.167487 5.201667 6.266159 3.896651 5.050560 2.531554 1.534813 0.000000 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5.649610 6.866393 8.178463 2.257088 9.424048 1.103310 10.735007 2.627142 11.993645 13.296360 4.694351 4.267955 3.767664 6.012365 5.660784 7.097801 6.827287 8.195607 8.432221 3.011928 9.395032 9.594335 1.807345 0.000000 9.519493 7.832930 9.082625 6.681220 7.782034 5.272633 4.254659 2.809190 9.284729 2.180885 10.015685 1.110257 9.861062 2.179494 2.804020 7.055778 6.837146 7.923208 5.435134 5.172039 4.790369 4.452572 2.584847 3.124425 9.564228 2.538027 3.096107 10.609498 10.751437 0.000000 10.259221 8.135037 9.075386 6.677628 7.792882 5.281074 4.252956 2.814101 9.574850 2.181018 10.116502 1.110310 10.386848 2.179718 2.800910 6.813784 7.051211 7.751609 5.153946 5.484638 4.441477 4.786807 3.144793 2.581369 9.792828 3.096176 2.534194 10.575208 10.930065 1.775859 0.000000 2.434173 2.629011 3.464051 4.435649 3.665010 5.295136 6.381857 7.481003 2.174296 8.673572 2.878874 9.859515 1.099998 11.095799 12.314512 5.262793 3.986077 4.499524 5.953094 4.839385 6.980613 6.077565 7.177737 7.966224 3.087365 8.447620 9.120978 3.853971 2.702335 9.635990 10.235410 0.000000 2.415323 3.414307 4.039895 5.577083 4.405678 6.430049 7.719848 8.760459 2.179307 10.078824 2.828195 11.201165 1.101181 12.527935 13.687425 6.320522 5.396399 4.910198 6.849202 5.975278 8.283566 7.592192 8.440159 9.079267 2.563502 9.976098 10.517339 3.379882 2.609971 10.955646 11.455512 1.817729 0.000000 11.213595 9.374496 10.257717 7.814903 9.160650 6.683038 5.283687 4.250724 10.849625 2.810806 11.371300 2.178186 11.346037 1.109246 2.182081 7.981506 7.756059 9.466280 7.030692 6.809296 5.473943 5.162134 4.440217 4.783829 11.317331 2.580254 3.138783 12.058770 11.967811 2.531575 3.093364 10.915919 12.440876 0.000000 11.846360 9.626162 10.248237 7.808768 9.167355 6.687433 5.279265 4.252245 11.096749 2.807968 11.457503 2.178453 11.803487 1.109327 2.181945 7.765008 7.941751 9.321215 6.814164 7.047867 5.167745 5.449192 4.786914 4.447648 11.509575 3.126693 2.581894 12.026236 12.125439 3.093405 2.534950 11.445633 12.880834 1.774707 0.000000 12.589253 10.673891 11.650628 9.225092 10.385429 7.855124 6.720812 5.316361 12.122732 4.282569 12.703756 2.842656 12.851448 2.197996 1.106532 9.331772 9.505339 10.365031 7.767562 7.999218 6.841562 7.070266 5.502095 5.195026 12.340069 4.813132 4.470575 13.184632 13.490938 3.166311 2.613660 12.654284 13.934781 3.108298 2.548293 0.000000 13.272296 11.456093 12.391515 9.930865 11.208038 8.667003 7.362435 6.099271 12.930430 4.782118 13.492073 3.540475 13.522894 2.205143 1.105689 10.039684 10.028973 11.343989 8.778856 8.797313 7.470715 7.463621 6.268230 6.263219 13.269589 4.938888 4.941065 14.080711 14.180340 3.820549 3.817953 13.193714 14.620709 2.531264 2.530343 1.787438 0.000000 11.993579 10.447559 11.660279 9.231535 10.380843 7.852714 6.725439 5.316450 11.897036 4.285367 12.626963 2.843621 12.431459 2.198099 1.106531 9.514872 9.350898 10.497934 7.960799 7.790020 7.078049 6.851080 5.202911 5.488765 12.161460 4.476020 4.816366 13.215926 13.349870 2.618101 3.162572 12.175609 13.528075 2.547838 3.108279 1.785548 1.787372 0.000000 0.9210497 0.1193042 0.1077572 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= 194 194 195 196 196 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 47969 LenC2= 7919 LenP2D= 24705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.33D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1080.29644230349 -1080.40267787170 -0.106235568207 -1080.63108704100 -0.228409169304 -1080.63082498107 0.000262059929 -1080.63693847471 -0.006113493639 -1080.63699113123 -0.000052656515 -1080.63700597378 -0.000014842552 -1080.63707697157 -0.000070997790 -1080.63707676701 0.000000204555 -1080.63707723633 -0.000000469312 -1080.63707727209 -0.000000035767 -1080.63707727686 -0.000000004768 -1080.63707727708 -0.000000000218 -1080.63707727711 -0.000000000027 -1080.63707728 14 1.076806895993e+03 -4.803626092740e+03 1.513910754027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86530329e-01 -1.96417165e-01 -7.86166249e-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 35 36 37 38 17 8 8 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 1 1 1 1 1 1 1 0.019470118 0.033296332 0.013228567 0.006932998 0.006401983 0.024341466 -0.007454722 -0.026159163 0.003280428 0.003721292 -0.003889279 0.005058362 0.002551583 -0.008857769 -0.001497701 0.000153597 0.003084304 -0.002372177 -0.000706590 0.001886058 0.005939552 0.000094590 -0.002670874 -0.005223294 -0.008017162 0.007416916 -0.002909264 -0.000430865 0.003457073 0.005437088 -0.011955284 -0.003978974 -0.003221183 0.001577496 -0.002772742 -0.005122809 -0.013652342 -0.018315025 -0.021482930 0.000955409 0.000574662 0.000402778 0.005662567 0.000441382 -0.002272711 -0.000526317 -0.000019429 0.002048865 -0.001603474 0.001051650 0.000337394 0.006565231 -0.001566753 -0.001776345 0.000806836 -0.001823146 0.000843932 0.001670277 -0.003836855 -0.001154652 0.001024708 -0.001820016 0.000673689 -0.000617375 0.001758765 -0.001594734 -0.000572653 0.000960723 -0.001162338 0.000477226 -0.001776130 0.000997419 0.000636389 -0.000360000 -0.010176460 -0.000525167 0.001646976 -0.001259990 0.000667211 -0.001740872 0.001025972 -0.002030743 0.006223348 -0.003977119 -0.001871857 0.007083980 -0.005725844 -0.000612036 0.001688118 -0.001154057 0.000594243 -0.001773374 0.001280514 -0.005572833 0.001772552 0.002301234 -0.000611282 -0.000602531 0.001691393 -0.001151416 0.000765094 -0.000641485 -0.000461532 -0.001251150 0.000736734 0.000741630 -0.002637439 0.006293700 0.006428830 -0.000060876 -0.003285085 -0.002358578 0.006402478 0.000091091 0.033296332 0.006807309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1080.65163586613 -1080.65386208073 -0.002226214598 -1080.65386625608 -0.000004175347 -1080.65387217873 -0.000005922652 -1080.65387796199 -0.000005783259 -1080.65398293588 -0.000104973889 -1080.65398317262 -0.000000236746 -1080.65398314004 0.000000032584 -1080.65398319125 -0.000000051206 -1080.65398319336 -0.000000002115 -1080.65398319344 -0.000000000077 -1080.65398319343 0.000000000011 -1080.65398319 12 1.076139190010e+03 -4.663975555572e+03 1.444567933551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -100.685558 -18.778960 -18.776611 -9.998036 -9.975810 -9.964562 -9.962746 -9.896249 -9.889058 -9.885685 -9.884155 -9.883110 -9.882251 -9.881563 -9.875974 -9.164220 -6.990210 -6.976313 -6.975969 -0.994130 -0.907076 -0.776552 -0.735561 -0.720451 -0.701449 -0.675251 -0.640730 -0.616968 -0.588069 -0.554423 -0.549158 -0.524418 -0.509630 -0.505941 -0.460297 -0.452365 -0.437843 -0.423546 -0.421848 -0.406583 -0.392884 -0.378190 -0.369597 -0.367178 -0.366304 -0.360848 -0.356786 -0.338312 -0.334194 -0.311087 -0.310439 -0.304724 -0.299340 -0.290096 -0.285155 -0.282224 -0.274351 -0.271968 -0.268277 -0.258239 -0.254095 -0.249732 -0.225921 -0.222459 -0.029780 0.028299 0.053836 0.083823 0.088168 0.091721 0.093871 0.101697 0.106646 0.112182 0.115700 0.124777 0.128445 0.134980 0.140276 0.142950 0.148913 0.151631 0.157994 0.164585 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1.076139190010D+03 PT13485.800S Tue Jan 9 14:57:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O 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 H H H H H H H 0.010759 -0.238967 -0.243061 -0.425177 -0.046024 -0.377891 -0.389102 -0.390490 -0.050729 -0.382290 -0.357717 -0.360138 -0.662820 -0.359723 -0.709855 0.229272 0.195756 0.250125 0.204559 0.241604 0.197980 0.193802 0.205350 0.198060 0.269622 0.194360 0.193996 0.229874 0.213013 0.193604 0.192161 0.269528 0.273827 0.196299 0.196128 0.213181 0.217504 0.213621 0.00000 -9.96456 -9.96275 -9.89625 -9.88906 -9.88569 -9.88415 -9.88311 -9.88225 -9.88156 -9.87597 -9.16422 -6.99021 -6.97631 -6.97597 -0.99413 -0.90708 -0.77655 -0.73556 -0.72045 -0.70145 -0.67525 -0.64073 -0.61697 -0.58807 -0.55442 -0.54916 -0.52442 -0.50963 -0.50594 -0.46030 -0.45236 -0.43784 -0.42355 -0.42185 -0.40658 -0.39288 -0.37819 -0.36960 -0.36718 -0.36630 -0.36085 -0.35679 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0.24057 0.08084 -0.06346 0.18940 0.13657 -0.07636 -0.00995 -0.40320 -0.08829 0.12200 0.03836 -0.01574 0.00464 0.00029 0.00094 -0.00012 -0.00123 -0.01638 -0.02571 0.04672 -0.00311 0.05439 0.02844 -0.07376 -0.09169 0.06735 -0.01494 -0.00450 0.00711 -0.00057 0.00041 -0.00027 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97401 1.01223 1.08296 0.92662 1.80202 1.78362 1.80173 0.22774 0.22922 0.22789 0.91016 0.67559 0.90488 0.95223 0.60553 0.96497 1.13245 0.85925 0.95062 0.92941 0.98783 1.06331 1.34451 0.24839 0.28770 0.46096 1.13246 0.85925 0.95263 0.91511 0.93606 1.18319 1.27609 0.16536 0.41123 0.41323 1.17426 0.81415 0.72706 0.61874 0.85270 0.91806 0.90902 0.04240 0.18603 0.16835 1.17464 0.81391 0.76877 0.52980 0.85013 0.68119 0.92902 0.00203 0.05596 0.18086 1.17429 0.81425 0.72257 0.62372 0.85466 0.91335 0.89008 0.05633 0.18117 0.14733 1.17431 0.81422 0.72368 0.61958 0.85910 0.90080 0.89236 0.04956 0.17532 0.17069 1.17431 0.81421 0.72345 0.61977 0.86021 0.90176 0.88967 0.05271 0.18314 0.16372 1.17447 0.81407 0.74883 0.51200 0.71135 0.88960 0.94291 -0.00117 0.02937 0.14260 1.17431 0.81422 0.72395 0.61763 0.86064 0.90045 0.89010 0.05213 0.17548 0.16374 1.17442 0.81414 0.74556 0.62579 0.79795 0.82339 0.96401 0.09843 0.09491 0.20393 1.17432 0.81424 0.72491 0.61169 0.85990 0.90050 0.88882 0.04319 0.17650 0.15893 1.17445 0.81405 0.73279 0.80108 0.94710 0.71547 0.93236 0.23427 0.08336 0.20322 1.17431 0.81428 0.72452 0.60693 0.85484 0.90211 0.89162 0.05681 0.17056 0.16072 1.17427 0.81436 0.72498 0.68412 0.88968 0.90460 0.90413 0.17968 0.21151 0.20918 0.50996 0.27484 0.50940 0.26727 0.51618 0.29265 0.51366 0.30121 0.51185 0.25646 0.51386 0.29568 0.51378 0.28676 0.51354 0.28900 0.51381 0.29480 0.51418 0.24367 0.51365 0.29547 0.51368 0.29758 0.51454 0.27489 0.51451 0.25903 0.51348 0.29747 0.51358 0.29916 0.50637 0.21525 0.50930 0.23432 0.51419 0.29052 0.51421 0.29151 0.51097 0.27962 0.51143 0.27370 0.51092 0.27889 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 36 37 38 Cl O O 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 H H H H H H H -0.049265 -0.264422 -0.244609 -0.410752 0.013698 -0.377740 -0.379621 -0.382948 0.035972 -0.372644 -0.342522 -0.352990 -0.638134 -0.356710 -0.696503 0.215202 0.223332 0.191168 0.185136 0.231695 0.190456 0.199456 0.197460 0.191389 0.242142 0.190881 0.188735 0.210573 0.226466 0.189045 0.187254 0.278380 0.256383 0.195289 0.194274 0.209407 0.214875 0.210192 0.00000 -5.10319603e-01 -7.62324226e-01 2.70337668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2971 -1.9376 0.6871 2.4309 -85.0085 -113.0651 -98.8586 5.5750 -1.8163 -2.3782 13.9689 -14.0877 0.1188 5.5750 -1.8163 -2.3782 -113.7404 -87.9407 36.2842 61.7157 -53.9622 8.8411 -0.6157 -24.2911 20.6222 2.5136 -10692.2569 -1452.5639 -275.0071 369.0731 -165.0503 366.1470 54.1303 -165.5747 34.4937 -2331.2876 -1894.5503 -286.1136 -19.9359 -90.0261 92.9995 0 -1080.6539832 7.968E-9 6.135E-5 10.3855407,-10.4738759,0.0883352,4.1448511,-1.3503542,-1.7681014 C01 [X(C12H23Cl1O2)] -0.5103196 -0.7623242 0.2703377 @ -0.000012191 -0.000015332 -0.000009753 0.000013305 -0.000004716 0.000210160 -0.000013268 -0.000150898 0.000281312 -0.000012643 0.000030039 0.000005402 0.000202725 -0.000070038 -0.000217422 0.000002460 -0.000009752 -0.000007097 0.000001346 0.000003296 0.000003227 -0.000001469 -0.000001830 -0.000003547 -0.000241512 0.000003109 -0.000060879 0.000001659 -0.000000795 0.000005760 -0.000015281 0.000246825 -0.000175513 -0.000000608 0.000001148 -0.000008149 0.000011111 -0.000033182 -0.000058451 0.000003351 0.000001232 0.000007654 -0.000007587 0.000002298 -0.000010893 -0.000008195 -0.000003829 0.000006330 0.000012222 -0.000001457 -0.000006194 -0.000027696 -0.000001744 -0.000018095 0.000000115 0.000004545 0.000000491 0.000003117 0.000007669 0.000000439 0.000000656 -0.000001675 0.000004268 -0.000001015 -0.000004066 -0.000000964 -0.000000282 0.000003829 -0.000001827 0.000001295 0.000003573 0.000001217 0.000027404 -0.000044307 0.000043116 -0.000002077 -0.000002319 -0.000003391 0.000001277 -0.000000295 0.000002060 0.000099389 -0.000049633 0.000046916 -0.000039044 0.000075883 -0.000008595 0.000000043 0.000003048 -0.000002956 0.000000308 0.000003245 0.000001730 0.000000128 0.000009017 -0.000004717 -0.000001877 -0.000009225 -0.000011363 -0.000001338 -0.000001201 -0.000005422 -0.000000370 -0.000000498 0.000000295 0.000002791 0.000004041 0.000002045 0.000002665 0.000000157 -0.000003049 -0.000000916 0.000003835 -0.000004147 211.58019999999993 AuxInfo=1/0/N:15,14,12,10,8,7,6,4,13,11,9,5,1,3,2/rA:38ClOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s6;s7;s2;s8;s3s9;s10;s1s9;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000237896 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:15,14,12,10,8,7,6,4,13,11,9,5,1,3,2/rA:38ClOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s6;s7;s2;s8;s3s9;s10;s1s9;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13547.inp" -scrdir="/scratch/" chk=000237896-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237896 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 35 16 16 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 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 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| 0.000281 0.000071 0.077406 0.027596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.6145261898 204 464 204 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 38 38 38 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 0 0 0 211.58019999999993 AuxInfo=1/0/N:15,14,12,10,8,7,6,4,13,11,9,5,1,3,2/rA:38ClOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s6;s7;s2;s8;s3s9;s10;s1s9;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248306 0.000000 5.057418 2.329615 0.000000 5.576805 2.456064 2.461033 0.000000 4.689992 1.472739 1.473911 1.518700 0.000000 5.867502 3.043469 3.845874 1.545573 2.547329 0.000000 7.069744 4.434407 5.030284 2.569285 3.923241 1.544602 0.000000 7.763163 5.446136 6.380571 3.953438 5.123865 2.576606 1.545132 0.000000 2.822321 1.479294 2.425450 3.681450 2.354343 4.468129 5.879893 6.912834 0.000000 9.073471 6.833345 7.612532 5.151561 6.469465 3.961467 2.582280 1.545422 8.308667 0.000000 4.266251 2.412777 1.474484 3.673141 2.337159 4.855579 6.186138 7.422440 1.576093 8.745607 0.000000 9.968395 7.961413 8.945430 6.498565 7.705795 5.158545 3.965080 2.581954 9.431008 1.545396 9.999212 0.000000 1.884499 2.445715 3.499308 4.658200 3.597415 5.417271 6.679803 7.690855 1.521091 9.000246 2.573589 10.112610 0.000000 11.316064 9.331935 10.195808 7.734857 9.037018 6.507436 5.165580 3.966095 10.810075 2.583302 11.316526 1.545949 11.435289 0.000000 12.313549 10.502897 11.513296 9.060083 10.282408 7.735151 6.506585 5.158580 11.970050 3.961695 12.572709 2.576635 12.591819 1.544141 0.000000 6.579698 3.393929 2.656943 1.107115 2.137122 2.190485 2.831647 4.262388 4.430791 5.304053 4.063501 6.702683 5.495311 7.848233 9.216916 0.000000 5.407378 2.643122 2.682358 1.105748 2.135241 2.194161 2.814557 4.264194 3.814015 5.287749 3.831239 6.701352 4.458768 7.833329 9.213714 1.785410 0.000000 5.154613 2.119499 2.120803 2.204646 1.115961 2.808764 4.263519 5.278308 2.754329 6.698569 2.727677 7.822783 4.200561 9.214432 10.380030 2.557576 3.093668 0.000000 6.322412 3.454163 4.145008 2.184112 2.795951 1.110292 2.178946 2.796633 4.749601 4.246469 5.090668 5.267630 5.897080 6.682299 7.804966 2.530958 3.106584 2.598227 0.000000 5.057245 2.680309 4.139141 2.174748 2.763133 1.106916 2.183375 2.822673 4.141693 4.257964 4.876551 5.292958 4.914140 6.696591 7.829257 3.096245 2.546724 3.088271 1.777817 0.000000 7.893552 5.025257 5.138097 2.790145 4.214189 2.182807 1.110458 2.180215 6.391570 2.817091 6.440893 4.254671 7.296201 5.289715 6.689315 2.597514 3.118923 4.482126 2.543704 3.098955 0.000000 6.925404 4.538085 5.157650 2.803791 4.207667 2.178758 1.109845 2.179911 5.965945 2.806214 6.293181 4.252500 6.541282 5.279672 6.685966 3.176135 2.594014 4.790976 3.094048 2.527960 1.776764 0.000000 7.174318 5.253740 6.567946 4.243087 5.235619 2.796625 2.179208 1.109918 6.709368 2.179945 7.441581 2.814386 7.352666 4.254484 5.279293 4.795185 4.467672 5.426565 3.103941 2.587240 3.095109 2.539035 0.000000 8.126045 5.692768 6.562006 4.241646 5.252606 2.810855 2.179960 1.110252 7.103991 2.180044 7.578524 2.806434 8.043565 4.252465 5.271659 4.438334 4.795670 5.170601 2.572646 3.160589 2.530613 3.095334 1.775848 0.000000 2.938342 2.124997 3.180319 4.335010 2.920898 4.894853 6.393672 7.270461 1.107681 8.741725 2.225132 9.751138 2.171229 11.194326 12.266711 5.055687 4.664514 2.909659 4.958396 4.513402 6.926627 6.621820 7.017230 7.321445 0.000000 8.952465 6.897032 7.698594 5.274473 6.645368 4.248655 2.814866 2.180046 8.365607 1.110199 8.820601 2.180004 8.892427 2.809523 4.250419 5.501205 5.175871 7.045369 4.780617 4.439676 3.150128 2.581895 2.531700 3.095476 8.904685 0.000000 9.729731 7.232629 7.685416 5.265327 6.652632 4.253396 2.807957 2.180757 8.680737 1.110402 8.929731 2.179961 9.466902 2.813978 4.251159 5.183265 5.452044 6.845656 4.451677 4.794229 2.585876 3.120966 3.095861 2.539405 9.143380 1.776195 0.000000 4.892052 3.152520 2.135172 4.323427 2.898194 5.417617 6.811496 7.985830 2.220495 9.356993 1.107220 10.563354 3.339473 11.919033 13.137013 4.570018 4.685078 2.869098 5.439594 5.501846 6.994000 7.059989 8.045239 8.000484 2.356752 9.538522 9.494770 0.000000 4.493893 3.183340 2.082114 4.351986 3.216731 5.649609 6.866392 8.178462 2.257088 9.424048 1.103310 10.735007 2.627142 11.993644 13.296360 4.694351 4.267955 3.767664 6.012364 5.660783 7.097801 6.827287 8.195607 8.432221 3.011928 9.395032 9.594334 1.807345 0.000000 9.519493 7.832930 9.082625 6.681221 7.782034 5.272634 4.254659 2.809191 9.284729 2.180886 10.015685 1.110257 9.861062 2.179493 2.804020 7.055779 6.837147 7.923209 5.435134 5.172040 4.790369 4.452572 2.584847 3.124424 9.564228 2.538027 3.096107 10.609498 10.751437 0.000000 10.259221 8.135037 9.075386 6.677628 7.792883 5.281074 4.252956 2.814101 9.574850 2.181018 10.116502 1.110311 10.386848 2.179717 2.800910 6.813784 7.051211 7.751610 5.153946 5.484639 4.441476 4.786807 3.144794 2.581369 9.792828 3.096176 2.534194 10.575208 10.930065 1.775858 0.000000 2.434172 2.629012 3.464051 4.435650 3.665010 5.295136 6.381857 7.481004 2.174297 8.673573 2.878874 9.859515 1.099998 11.095799 12.314513 5.262794 3.986077 4.499525 5.953094 4.839385 6.980614 6.077566 7.177737 7.966225 3.087366 8.447620 9.120978 3.853971 2.702335 9.635991 10.235411 0.000000 2.415323 3.414307 4.039894 5.577082 4.405677 6.430048 7.719847 8.760459 2.179307 10.078824 2.828195 11.201164 1.101182 12.527935 13.687425 6.320522 5.396398 4.910198 6.849202 5.975277 8.283566 7.592192 8.440159 9.079267 2.563502 9.976097 10.517338 3.379881 2.609971 10.955646 11.455512 1.817729 0.000000 11.213595 9.374496 10.257717 7.814903 9.160650 6.683038 5.283687 4.250724 10.849624 2.810806 11.371300 2.178186 11.346036 1.109247 2.182082 7.981505 7.756059 9.466280 7.030691 6.809296 5.473943 5.162134 4.440217 4.783828 11.317330 2.580254 3.138783 12.058770 11.967810 2.531574 3.093364 10.915919 12.440876 0.000000 11.846359 9.626161 10.248237 7.808767 9.167355 6.687433 5.279265 4.252244 11.096748 2.807968 11.457502 2.178453 11.803486 1.109327 2.181945 7.765008 7.941751 9.321215 6.814163 7.047867 5.167744 5.449192 4.786913 4.447646 11.509574 3.126693 2.581894 12.026236 12.125438 3.093404 2.534949 11.445633 12.880833 1.774708 0.000000 12.589253 10.673890 11.650628 9.225091 10.385429 7.855124 6.720811 5.316361 12.122731 4.282569 12.703756 2.842656 12.851448 2.197995 1.106532 9.331772 9.505339 10.365031 7.767561 7.999218 6.841561 7.070266 5.502095 5.195025 12.340068 4.813133 4.470576 13.184632 13.490937 3.166310 2.613659 12.654284 13.934780 3.108299 2.548293 0.000000 13.272295 11.456093 12.391514 9.930865 11.208038 8.667003 7.362434 6.099270 12.930430 4.782118 13.492073 3.540475 13.522893 2.205143 1.105689 10.039684 10.028973 11.343988 8.778855 8.797313 7.470715 7.463620 6.268230 6.263218 13.269588 4.938888 4.941065 14.080711 14.180340 3.820548 3.817952 13.193714 14.620708 2.531264 2.530343 1.787439 0.000000 11.993579 10.447559 11.660279 9.231535 10.380843 7.852713 6.725439 5.316450 11.897036 4.285367 12.626962 2.843621 12.431458 2.198098 1.106531 9.514872 9.350898 10.497934 7.960799 7.790020 7.078049 6.851080 5.202911 5.488764 12.161459 4.476020 4.816366 13.215926 13.349869 2.618100 3.162572 12.175609 13.528075 2.547838 3.108279 1.785547 1.787371 0.000000 C12H23ClO2 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 0 0 0 211.58019999999993 AuxInfo=1/0/N:15,14,12,10,8,7,6,4,13,11,9,5,1,3,2/rA:38ClOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s6;s7;s2;s8;s3s9;s10;s1s9;s12;s14;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9210500 0.1193042 0.1077572 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= 47969 LenC2= 7919 LenP2D= 24705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.33D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1080.32913851793 -1080.42408412904 -0.094945611102 -1080.64223729573 -0.218153166697 -1080.64497930721 -0.002742011481 -1080.65374941227 -0.008770105061 -1080.65385432605 -0.000104913773 -1080.65387053533 -0.000016209282 -1080.65394702824 -0.000076492915 -1080.65394690966 0.000000118581 -1080.65394742036 -0.000000510696 -1080.65394751385 -0.000000093493 -1080.65394752221 -0.000000008360 -1080.65394752293 -0.000000000714 -1080.65394752298 -0.000000000050 -1080.65394752296 0.000000000015 -1080.65394752 15 1.076139271739e+03 -4.663975951861e+03 1.444568206410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943146. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 1.39D+02 2.88D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 1.95D+01 7.72D-01. 114 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 7.80D-02 2.79D-02. 113 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 3.60D-05 6.07D-04. 51 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 1.82D-09 5.59D-06. 3 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 1.49D-13 3.41D-08. 1 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 9.92D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 510 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.209 3.377 141.672 0.765 3.156 114.867 217.788 2.052 238.438 1.572 7.497 193.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1690.800S Tue Jan 9 15:05:01 2018 -100.68555 -18.77895 -18.77661 -9.99803 -9.97581 -9.96456 -9.96275 -9.89625 -9.88906 -9.88569 -9.88415 -9.88311 -9.88225 -9.88156 -9.87597 -9.16422 -6.99021 -6.97631 -6.97596 -0.99413 -0.90707 -0.77655 -0.73556 -0.72045 -0.70145 -0.67525 -0.64073 -0.61697 -0.58807 -0.55442 -0.54916 -0.52442 -0.50963 -0.50594 -0.46029 -0.45237 -0.43784 -0.42355 -0.42185 -0.40659 -0.39288 -0.37819 -0.36960 -0.36718 -0.36630 -0.36085 -0.35678 -0.33831 -0.33419 -0.31109 -0.31044 -0.30472 -0.29934 -0.29009 -0.28515 -0.28222 -0.27435 -0.27197 -0.26828 -0.25824 -0.25409 -0.24973 -0.22592 -0.22245 -0.02978 0.02831 0.05383 0.08383 0.08817 0.09172 0.09387 0.10170 0.10665 0.11218 0.11570 0.12478 0.12845 0.13499 0.14028 0.14295 0.14891 0.15164 0.15800 0.16459 0.16740 0.17428 0.17625 0.18030 0.18219 0.19217 0.19495 0.19910 0.20163 0.21045 0.21915 0.22570 0.22933 0.23693 0.24164 0.24519 0.25875 0.26128 0.26598 0.27199 0.27919 0.28247 0.30252 0.31026 0.31162 0.31746 0.31792 0.32159 0.32504 0.33159 0.33620 0.34677 0.35686 0.37418 0.37834 0.37943 0.38829 0.39561 0.40698 0.41355 0.42629 0.45035 0.45448 0.47344 0.48095 0.49211 0.49804 0.51415 0.52738 0.53697 0.54355 0.55428 0.58787 0.61839 0.68960 0.70668 0.73147 0.75659 0.78997 0.80751 0.82529 0.84062 0.85667 0.87828 0.89264 0.91032 0.92022 0.94100 0.95848 0.96696 0.97957 0.98451 0.99068 0.99885 1.00802 1.02097 1.02812 1.03663 1.05734 1.07611 1.08732 1.09964 1.11067 1.12099 1.14196 1.14726 1.15698 1.17053 1.17575 1.18303 1.20153 1.22220 1.22498 1.25580 1.28850 1.31609 1.35957 1.44679 1.54378 1.76341 1.79011 5.90600 5.91134 5.92801 8.67374 22.43683 22.47558 22.52062 22.54635 22.56840 22.59330 22.60494 22.63435 22.65972 22.67870 22.68908 22.69485 41.53340 41.54846 217.54870 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 36 37 38 Cl O O 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 H H H H H H H -0.049230 -0.264472 -0.244673 -0.410907 0.013878 -0.377708 -0.379577 -0.382922 0.035947 -0.372592 -0.342523 -0.352977 -0.638163 -0.356701 -0.696436 0.215213 0.223369 0.191189 0.185132 0.231681 0.190437 0.199441 0.197442 0.191376 0.242151 0.190862 0.188711 0.210589 0.226455 0.189030 0.187244 0.278376 0.256392 0.195279 0.194263 0.209389 0.214860 0.210177 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 Cl O O C C C C C C C C C C C C -0.049230 -0.264472 -0.244673 0.027675 0.205067 0.039105 0.010302 0.005895 0.278098 0.006981 0.094521 0.023297 -0.103396 0.032841 -0.062011 0.00000 -4.55008575e-01 -8.03308966e-01 2.49442065e-01 1.79208649e+02 3.37688700e+00 1.41671713e+02 7.65035648e-01 3.15632824e+00 1.14866533e+02 -11.1363 -4.5377 -0.0015 0.0007 0.0011 4.7877 8.0350 20.0340 26.6952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.8501 19.7149 26.4015 42.2754 48.8260 80.6442 88.8985 98.6239 112.2359 139.8035 145.4482 161.8992 175.7030 191.3014 224.2394 226.0012 299.6047 320.5487 374.7041 413.2752 431.7351 482.8334 521.0188 651.5139 667.5321 697.9010 719.9310 725.8004 740.0054 766.1622 803.5764 845.6980 869.6914 886.4191 889.0010 901.5113 944.2116 974.3033 985.2302 991.7572 1001.9439 1009.4655 1019.7272 1047.6369 1067.9931 1080.6909 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