Gaussian 09 GINC-KIMIK2032 CBGUSER 000231386 EM64L-G09RevD.01 3-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 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,8,9,6,16,17,7,10,11,5,14,15,12,13,3,4,1,2/E:(1,2)(6,7)(12,13)(14,15)(18,19)/CRV:1.3,2.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s8;s3s9;s4s7;s1s4;s2s4;s12;s13s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11753.inp" -scrdir="/scratch/" chk=000231386.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 000231386 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 12 13 5 10 29 11 12 13 6 7 20 8 21 22 11 23 24 9 25 26 10 27 28 30 31 32 33 14 15 15 16 17 18 34 19 35 19 36 37 1.203 1.203 1.4964 1.4908 1.0271 1.4842 1.4397 1.4391 1.5484 1.5424 1.1219 1.5342 1.1048 1.1057 1.5351 1.1087 1.1072 1.5346 1.1075 1.1061 1.5397 1.1061 1.105 1.1105 1.1122 1.1146 1.1161 1.5039 1.5048 1.4229 1.3777 1.3776 1.4157 1.0906 1.4157 1.0906 1.3899 1.0911 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 11 11 12 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 11 11 23 6 6 6 9 9 25 8 8 8 10 10 27 3 3 3 9 9 30 4 4 4 7 7 32 1 1 4 2 2 4 12 12 15 13 13 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 29 29 12 13 13 6 7 20 7 20 20 8 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 9 30 31 30 31 31 7 32 33 32 33 33 4 14 14 4 15 15 15 16 16 14 17 17 18 34 34 19 35 35 19 36 36 18 37 37 111.5133 109.7561 109.4983 123.6033 123.761 112.5744 112.4355 109.3838 106.8941 110.0753 108.7545 109.2038 110.7119 110.0074 110.2166 109.9875 109.8911 105.9182 110.9843 110.7379 109.3233 109.6247 110.2004 105.8457 111.3861 109.7796 109.8373 109.7339 109.9597 106.0016 110.608 109.9477 110.177 110.0639 110.0085 105.934 113.4382 108.0326 108.0133 110.5746 110.069 106.4332 110.896 108.4152 108.6824 110.949 110.407 107.3834 124.5502 130.5667 104.8817 124.8541 130.3118 104.834 108.8259 129.9246 121.2492 108.8629 129.9075 121.2295 117.6703 121.4471 120.8826 117.6799 121.4413 120.8788 121.0841 118.8893 120.0266 121.0869 118.8896 120.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 10 10 10 29 29 29 5 5 5 29 29 29 12 12 12 13 13 13 11 11 13 13 11 11 12 12 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 4 4 2 2 4 4 12 12 16 16 12 12 15 15 13 13 14 14 14 14 34 34 15 15 35 35 16 16 36 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 20 6 7 20 9 30 31 9 30 31 7 32 33 7 32 33 1 14 1 14 2 15 2 15 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 9 25 26 9 25 26 9 25 26 4 32 33 4 32 33 4 32 33 10 27 28 10 27 28 10 27 28 3 30 31 3 30 31 3 30 31 15 16 15 16 14 17 14 17 13 17 13 17 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 54.5263 177.1385 -64.7441 -66.993 55.6192 173.7366 -54.476 -177.4291 67.818 67.1928 -55.7604 -170.5133 -103.472 18.5657 134.9882 73.4649 -164.4974 -48.0748 -1.7314 178.661 -178.9738 1.4185 1.1555 -178.7254 178.3929 -1.4881 -54.6486 -176.4232 67.1452 -176.8702 61.3552 -55.0765 63.5303 -58.2443 -174.6759 59.1572 -62.8385 -179.0802 -176.8334 61.171 -55.0708 -57.5075 -179.5032 64.2551 53.9561 -67.7922 176.0297 175.7424 53.9941 -62.184 -68.0285 170.2231 54.045 175.4954 54.9489 -63.9826 -61.8622 177.5914 58.6598 54.2468 -66.2996 174.7688 -53.3121 68.4499 -175.1578 68.4627 -169.7753 -53.383 -175.3148 -53.5528 62.8395 53.8911 175.4328 -67.2549 -67.8024 53.7393 171.0516 175.8359 -62.6224 54.6899 179.6699 -0.5035 -0.7555 179.0711 -178.9229 1.1336 0.949 -178.9945 -0.121 179.8283 -179.9654 -0.0161 -179.8494 0.1227 -0.0414 179.9307 179.9952 0.0248 0.0577 -179.9128 0.0565 -179.9796 -179.9158 0.0481 -0.0425 179.9875 179.9282 -0.0419 -0.0149 179.9549 -179.9783 -0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9638 LenP2D= 31023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.45D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00299 0.00343 0.00460 0.00523 0.00634 0.00839 0.01088 0.01202 0.01604 0.01707 0.01789 0.01986 0.02045 0.02064 0.02108 0.02130 0.02198 0.02221 0.02774 0.03038 0.03566 0.03679 0.03940 0.04116 0.04202 0.04308 0.04692 0.04828 0.04860 0.05033 0.05284 0.05539 0.05818 0.06264 0.06824 0.07891 0.07971 0.08070 0.08165 0.08532 0.08762 0.09225 0.09458 0.11924 0.11982 0.12275 0.12689 0.14687 0.15528 0.15994 0.16000 0.16003 0.16247 0.18559 0.21012 0.21974 0.21998 0.22339 0.22599 0.23908 0.24510 0.24991 0.25000 0.25001 0.25399 0.26734 0.27855 0.28171 0.28356 0.28523 0.28875 0.29642 0.30715 0.31419 0.31447 0.31995 0.32270 0.32387 0.32537 0.32562 0.32736 0.32865 0.32881 0.33017 0.33024 0.33073 0.33130 0.33218 0.34096 0.34678 0.34691 0.34740 0.34751 0.34948 0.38835 0.39473 0.40790 0.41965 0.42889 0.45917 0.47885 0.50051 0.74122 1.03288 RFO step: Lambda=-9.54719296D-07. 1 2 3 0.00167348 0.00000284 0.00000000 0.00000644 0.00000626 0.00000626 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 R39 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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.37464 2.37570 2.81766 2.80829 1.95159 2.78116 2.69485 2.69158 2.93879 2.91508 2.10259 2.92680 2.09448 2.09862 2.92000 2.09541 2.09101 2.92555 2.09802 2.09135 2.93422 2.09715 2.09395 2.08945 2.09579 2.08723 2.08468 2.83425 2.83511 2.67658 2.65021 2.65026 2.68304 2.06828 2.68317 2.06829 2.67932 2.06983 2.06987 1.97355 1.92455 1.93971 2.16544 2.16380 1.95367 1.96651 1.91386 1.85621 1.95124 1.87550 1.89644 1.93298 1.91816 1.90135 1.92471 1.91570 1.86974 1.95437 1.90794 1.90630 1.90535 1.91444 1.87367 1.93974 1.90296 1.92519 1.90320 1.92807 1.86278 1.92464 1.91237 1.92799 1.90740 1.92039 1.87017 1.98065 1.89133 1.87768 1.93679 1.90361 1.86969 1.95962 1.86819 1.90278 1.92486 1.90765 1.89955 2.18272 2.25668 1.84379 2.18302 2.25592 1.84423 1.89152 2.27143 2.12023 1.89152 2.27237 2.11929 2.05163 2.10838 2.12318 2.05185 2.10819 2.12314 2.11150 2.08862 2.08306 2.11187 2.08826 2.08306 0.92525 3.11055 -1.12514 -1.25835 0.92694 2.97444 -0.92985 -3.08946 1.17769 1.24553 -0.91408 -2.93011 -1.70629 0.40837 2.46037 1.40788 -2.76064 -0.70864 -0.01613 3.12457 -3.13321 0.00749 0.01882 -3.12653 3.13592 -0.00943 -0.93283 -3.06381 1.17579 -3.09764 1.05457 -0.98902 1.10613 -1.02484 -3.06843 1.06277 -1.05097 -3.09633 -3.02635 1.14309 -0.90227 -0.95936 -3.07311 1.16472 0.94499 -1.15341 3.08964 3.07213 0.97373 -1.06641 -1.15510 3.02969 0.98955 -3.07287 1.12852 -0.95914 -0.95764 -3.03942 1.15609 1.09091 -0.99088 -3.07855 -0.93752 1.16267 -3.06408 1.16074 -3.02226 -0.96582 -3.08050 -0.98031 1.07612 0.93084 3.06544 -1.16202 -1.17233 0.96226 3.01798 3.06190 -1.08669 0.96903 3.13832 -0.00368 -0.00233 3.13886 -3.13792 0.00252 0.00764 -3.13510 -0.00328 3.13935 3.13868 -0.00189 -3.14038 0.00049 0.00076 -3.14155 -3.13886 0.00248 0.00145 -3.14039 0.00069 -3.14141 -3.14018 0.00091 0.00000 3.14128 -3.14134 -0.00006 -0.00108 3.14082 3.14101 -0.00027 0.00003 -0.00004 -0.00011 -0.00007 -0.00001 -0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 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0.00007 0.00020 0.00014 0.00020 0.00014 0.00013 0.00005 0.00007 0.00036 0.00054 0.00067 0.00003 -0.00006 0.00001 0.00036 -0.00002 0.00008 0.00018 -0.00026 -0.00038 -0.00023 0.00014 -0.00041 0.00014 0.00006 0.00032 -0.00019 -0.00028 -0.00020 -0.00026 0.00033 0.00063 0.00011 -0.00013 -0.00003 -0.00013 0.00012 0.00004 -0.00003 -0.00009 0.00014 -0.00004 -0.00016 0.00018 -0.00005 0.00041 -0.00008 0.00002 -0.00034 0.00004 -0.00021 0.00047 -0.00025 -0.00033 0.00042 -0.00011 -0.00010 0.00012 -0.00002 -0.00019 0.00021 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00007 -0.00003 -0.00004 0.00006 0.00004 -0.00010 -0.00010 -0.00001 0.00011 -0.00009 -0.00005 0.00014 -0.00015 0.00033 -0.00009 -0.00174 -0.00126 -0.00167 0.00016 -0.00015 -0.00035 0.00168 0.00138 0.00117 0.00666 0.00644 0.00644 0.00631 0.00609 0.00609 -0.00167 -0.00023 -0.00135 0.00008 -0.00048 0.00084 -0.00079 0.00053 0.00048 0.00037 0.00014 0.00010 -0.00002 -0.00024 0.00062 0.00051 0.00028 -0.00161 -0.00097 -0.00145 -0.00103 -0.00039 -0.00087 -0.00149 -0.00084 -0.00133 -0.00044 -0.00027 -0.00024 -0.00033 -0.00016 -0.00012 0.00018 0.00035 0.00039 0.00046 0.00022 0.00030 -0.00020 -0.00043 -0.00036 0.00060 0.00037 0.00044 0.00012 0.00000 0.00025 -0.00005 -0.00017 0.00008 0.00000 -0.00012 0.00013 -0.00019 0.00033 0.00018 -0.00003 0.00049 0.00034 -0.00014 0.00038 0.00023 0.00082 0.00116 -0.00070 -0.00036 0.00043 0.00088 -0.00097 -0.00052 0.00103 0.00063 0.00072 0.00032 -0.00064 -0.00046 -0.00026 -0.00007 -0.00066 -0.00043 -0.00016 0.00007 0.00005 0.00014 -0.00014 -0.00005 -0.00005 0.00002 -0.00028 -0.00022 0.00010 0.00004 0.00002 -0.00005 -0.00035 -0.00046 -0.00069 -0.00063 -0.00025 -0.00004 0.00002 0.00021 0.00016 -0.00006 -0.00005 0.00000 0.00003 -0.00001 0.00000 0.00009 0.00000 0.00004 0.00004 0.00004 0.00013 0.00000 0.00006 0.00002 0.00003 -0.00012 -0.00004 0.00011 0.00008 0.00007 -0.00008 -0.00005 0.00008 0.00004 0.00008 0.00004 -0.00006 0.00001 0.00002 0.00037 0.00068 0.00064 -0.00008 -0.00007 0.00013 0.00009 0.00010 0.00012 0.00001 -0.00019 -0.00014 -0.00011 0.00003 -0.00006 0.00007 0.00002 0.00005 -0.00006 -0.00012 -0.00006 -0.00028 0.00044 0.00008 0.00003 -0.00003 0.00007 -0.00002 0.00007 -0.00014 -0.00005 0.00005 0.00006 0.00011 -0.00012 -0.00005 0.00000 0.00025 0.00024 -0.00012 -0.00026 -0.00010 -0.00002 0.00036 -0.00040 0.00008 -0.00020 0.00020 -0.00002 0.00011 -0.00009 -0.00002 0.00016 -0.00013 0.00004 -0.00004 0.00000 0.00005 0.00000 -0.00006 0.00007 -0.00009 0.00002 0.00007 -0.00003 -0.00004 -0.00005 0.00009 -0.00004 -0.00002 0.00005 -0.00003 -0.00013 0.00002 -0.00003 -0.00178 -0.00163 -0.00168 0.00015 0.00012 -0.00002 0.00183 0.00180 0.00167 0.00509 0.00542 0.00564 0.00405 0.00437 0.00459 -0.00415 -0.00010 -0.00322 0.00084 -0.00293 0.00133 -0.00386 0.00039 0.00026 0.00022 0.00018 0.00006 0.00002 -0.00002 0.00035 0.00031 0.00027 -0.00360 -0.00313 -0.00312 -0.00340 -0.00293 -0.00292 -0.00372 -0.00325 -0.00324 -0.00015 -0.00012 0.00002 -0.00013 -0.00011 0.00004 -0.00001 0.00001 0.00015 0.00062 0.00013 -0.00004 0.00024 -0.00025 -0.00042 0.00043 -0.00006 -0.00023 0.00007 0.00022 0.00022 0.00005 0.00019 0.00019 -0.00009 0.00005 0.00005 -0.00022 0.00002 -0.00034 -0.00032 -0.00009 -0.00045 -0.00025 -0.00002 -0.00037 0.00248 0.00325 -0.00181 -0.00104 0.00295 0.00367 -0.00155 -0.00083 0.00208 0.00143 0.00139 0.00074 -0.00137 -0.00082 -0.00051 0.00004 -0.00126 -0.00070 -0.00045 0.00010 0.00005 0.00027 -0.00051 -0.00029 -0.00002 0.00021 -0.00057 -0.00035 0.00022 -0.00001 0.00000 -0.00023 2.37429 2.37524 2.81698 2.80765 1.95134 2.78111 2.69486 2.69179 2.93895 2.91503 2.10255 2.92680 2.09451 2.09860 2.92000 2.09551 2.09100 2.92559 2.09806 2.09139 2.93435 2.09716 2.09401 2.08947 2.09582 2.08711 2.08464 2.83436 2.83519 2.67665 2.65013 2.65021 2.68313 2.06832 2.68325 2.06833 2.67926 2.06983 2.06988 1.97391 1.92522 1.94035 2.16537 2.16373 1.95379 1.96660 1.91396 1.85634 1.95125 1.87531 1.89630 1.93287 1.91819 1.90128 1.92478 1.91572 1.86979 1.95431 1.90782 1.90624 1.90507 1.91488 1.87376 1.93978 1.90293 1.92526 1.90318 1.92814 1.86264 1.92460 1.91243 1.92806 1.90751 1.92026 1.87012 1.98065 1.89158 1.87793 1.93667 1.90335 1.86959 1.95960 1.86855 1.90238 1.92494 1.90744 1.89975 2.18270 2.25678 1.84370 2.18300 2.25608 1.84410 1.89156 2.27140 2.12022 1.89158 2.27238 2.11923 2.05169 2.10829 2.12320 2.05192 2.10816 2.12311 2.11145 2.08871 2.08303 2.11185 2.08831 2.08303 0.92512 3.11057 -1.12518 -1.26013 0.92532 2.97276 -0.92971 -3.08934 1.17768 1.24736 -0.91227 -2.92844 -1.70120 0.41379 2.46601 1.41193 -2.75627 -0.70405 -0.02029 3.12447 -3.13643 0.00833 0.01589 -3.12521 3.13206 -0.00903 -0.93257 -3.06358 1.17597 -3.09758 1.05459 -0.98904 1.10648 -1.02453 -3.06817 1.05917 -1.05410 -3.09945 -3.02976 1.14016 -0.90519 -0.96308 -3.07635 1.16148 0.94485 -1.15353 3.08966 3.07200 0.97363 -1.06637 -1.15511 3.02970 0.98970 -3.07225 1.12865 -0.95918 -0.95739 -3.03968 1.15568 1.09134 -0.99095 -3.07878 -0.93744 1.16289 -3.06386 1.16079 -3.02207 -0.96563 -3.08059 -0.98026 1.07618 0.93063 3.06546 -1.16237 -1.17266 0.96218 3.01754 3.06165 -1.08670 0.96866 3.14079 -0.00043 -0.00414 3.13782 -3.13497 0.00619 0.00609 -3.13593 -0.00120 3.14078 3.14006 -0.00115 3.14143 -0.00033 0.00025 -3.14151 -3.14011 0.00178 0.00100 -3.14029 0.00073 -3.14114 -3.14069 0.00061 -0.00002 3.14149 3.14127 -0.00040 -0.00086 3.14081 3.14101 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000029 0.007883 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.979630e-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 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 12 13 5 10 29 11 12 13 6 7 20 8 21 22 11 23 24 9 25 26 10 27 28 30 31 32 33 14 15 15 16 17 18 34 19 35 19 36 37 1.2566 1.2572 1.491 1.4861 1.0327 1.4717 1.4261 1.4243 1.5551 1.5426 1.1126 1.5488 1.1084 1.1105 1.5452 1.1088 1.1065 1.5481 1.1102 1.1067 1.5527 1.1098 1.1081 1.1057 1.109 1.1045 1.1032 1.4998 1.5003 1.4164 1.4024 1.4025 1.4198 1.0945 1.4199 1.0945 1.4178 1.0953 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 11 11 12 3 3 3 6 6 7 5 5 5 8 8 21 5 5 5 11 11 23 6 6 6 9 9 25 8 8 8 10 10 27 3 3 3 9 9 30 4 4 4 7 7 32 1 1 4 2 2 4 12 12 15 13 13 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 29 29 12 13 13 6 7 20 7 20 20 8 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 9 30 31 30 31 31 7 32 33 32 33 33 4 14 14 4 15 15 15 16 16 14 17 17 18 34 34 19 35 35 19 36 36 18 37 37 113.0759 110.2683 111.1373 124.0708 123.9764 111.9368 112.6727 109.656 106.353 111.798 107.4583 108.658 110.7518 109.9025 108.9392 110.2777 109.7612 107.1282 111.9771 109.3169 109.2231 109.1686 109.6891 107.3536 111.1391 109.0315 110.3053 109.0455 110.4704 106.7292 110.274 109.571 110.4658 109.2859 110.03 107.1529 113.483 108.3651 107.5833 110.9702 109.069 107.1252 112.2779 107.0393 109.0212 110.2866 109.3001 108.8362 125.0608 129.298 105.6412 125.078 129.2548 105.6668 108.3763 130.1436 121.48 108.3763 130.1973 121.4264 117.5496 120.8013 121.649 117.5625 120.7904 121.647 120.9802 119.669 119.3508 121.0011 119.6485 119.3504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 10 29 29 29 5 5 5 29 29 29 12 12 12 13 13 13 11 11 13 13 11 11 12 12 3 3 3 7 7 7 20 20 20 3 3 3 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 4 4 2 2 4 4 12 12 16 16 12 12 15 15 13 13 14 14 14 14 34 34 15 15 35 35 16 16 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 20 6 7 20 9 30 31 9 30 31 7 32 33 7 32 33 1 14 1 14 2 15 2 15 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 9 25 26 9 25 26 9 25 26 4 32 33 4 32 33 4 32 33 10 27 28 10 27 28 10 27 28 3 30 31 3 30 31 3 30 31 15 16 15 16 14 17 14 17 13 17 13 17 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 53.0131 178.2214 -64.466 -72.0983 53.11 170.4226 -53.2766 -177.0129 67.4769 71.3636 -52.3727 -167.8829 -97.7632 23.3979 140.9689 80.6656 -158.1733 -40.6022 -0.9244 179.0246 -179.5198 0.4292 1.078 -179.1371 179.675 -0.5401 -53.4475 -175.5431 67.3676 -177.4817 60.4226 -56.6666 63.3766 -58.7191 -175.8083 60.8923 -60.2163 -177.4067 -173.3973 65.4942 -51.6963 -54.9675 -176.0761 66.7335 54.1441 -66.0853 177.0231 176.0201 55.7906 -61.1009 -66.1823 173.5883 56.6968 -176.0626 64.6597 -54.9548 -54.8685 -174.1462 66.2393 62.5043 -56.7735 -176.3879 -53.7157 66.6163 -175.5587 66.5055 -173.1626 -55.3375 -176.4996 -56.1677 61.6574 53.3334 175.6369 -66.5791 -67.1698 55.1336 172.9177 175.434 -62.2626 55.5215 179.8123 -0.2107 -0.1337 179.8433 -179.7895 0.1446 0.4379 -179.628 -0.1877 179.8713 179.8329 -0.1081 180.0694 0.0283 0.0438 -179.9973 -179.8433 0.1423 0.0833 -179.931 0.0394 -179.9896 -179.9191 0.0519 0.0 179.9822 180.0145 -0.0033 -0.062 179.9557 179.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 240.17269999999985 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1.426052 4.841249 5.931976 3.472067 7.291777 7.767691 6.918105 2.559514 0.000000 3.564240 1.257164 4.850387 1.424322 4.685458 5.785568 3.321771 7.119767 7.215314 6.323097 2.556874 2.362188 0.000000 2.493163 3.590483 6.626938 2.331608 6.060713 7.076709 4.589093 8.502532 8.915439 8.080096 3.760533 1.499822 2.365752 0.000000 3.589761 2.493635 6.303837 2.331011 5.987684 7.004968 4.522919 8.415801 8.633486 7.782682 3.759593 2.365380 1.500275 1.416384 0.000000 3.201405 4.880941 7.998551 3.708773 7.352796 8.298090 5.879238 9.746376 10.245983 9.442072 5.097309 2.632189 3.706298 1.402430 2.459173 0.000000 4.879911 3.202440 7.449275 3.708228 7.231023 8.174634 5.774979 9.593266 9.743643 8.920307 5.096269 3.705612 2.633197 2.458550 1.402455 2.879980 0.000000 4.590302 5.268923 8.933535 4.688756 8.399735 9.310752 6.888533 10.785990 11.204610 10.406418 6.147588 3.865566 4.277866 2.413412 2.799213 1.419805 2.469828 0.000000 5.267588 4.591366 8.696513 4.688396 8.347514 9.256912 6.844981 10.718253 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4.662033 5.612563 5.925365 6.697278 6.828711 2.540345 2.530993 3.004575 1.784889 0.000000 7.198617 7.451151 3.364055 6.614779 2.835422 2.180090 4.264570 1.110226 2.179691 2.828248 5.266873 7.392081 7.515427 8.712905 8.776905 9.917443 10.032589 11.051417 11.102486 2.615014 2.494446 3.098570 4.818393 4.436493 0.000000 8.078983 7.716351 3.976105 7.249642 3.518016 2.193894 4.748418 1.106697 2.195419 3.511101 6.053347 8.106074 7.925630 9.267108 9.174406 10.471515 10.305545 11.482232 11.408172 3.806474 2.546276 2.511315 4.941111 4.874360 1.778969 0.000000 8.307470 6.616723 2.855582 6.837046 3.397395 2.850218 4.596599 2.186164 1.109766 2.186499 5.641474 8.018118 7.184733 9.032436 8.602623 10.374108 9.603698 11.224763 10.882042 4.039089 3.865223 2.697436 4.476918 5.234754 3.095500 2.506590 0.000000 8.844803 7.823109 3.484701 7.683951 3.962905 3.517872 5.438210 2.196393 1.108072 2.194851 6.316132 8.766003 8.263582 9.953724 9.693349 11.282656 10.812820 12.266290 12.056149 4.138533 4.362399 3.868569 5.642332 6.004265 2.493984 2.554451 1.784583 0.000000 6.149500 3.979245 1.032738 4.325594 2.087252 2.852543 2.639171 3.424525 2.866328 2.093287 3.234648 5.645599 4.565107 6.565118 6.040919 7.953857 7.059617 8.756000 8.370010 2.965257 3.847357 2.747272 2.441339 3.652017 4.065772 4.282111 2.770189 3.861835 0.000000 7.807985 6.059319 2.113387 6.259641 3.421813 3.950018 4.591922 3.512764 2.205070 1.105690 4.954505 7.510370 6.651031 8.580074 8.143948 9.967707 9.194247 10.849725 10.507973 3.723654 4.993918 4.194301 4.719927 5.515676 3.847479 4.366629 2.507141 2.562932 2.380135 0.000000 7.022788 6.459712 2.105753 5.976509 2.770366 3.370752 4.167782 2.829731 2.183146 1.109045 4.522326 7.007512 6.729685 8.282720 8.143615 9.605582 9.361157 10.664786 10.557121 2.547773 4.184674 4.064839 4.690272 4.881277 2.661576 3.844525 3.095278 2.492412 2.974648 1.781769 0.000000 2.586940 3.981611 3.440681 2.082926 2.851020 4.240454 2.188851 5.278853 5.629937 4.630226 1.104514 2.636496 3.397245 4.049942 4.376445 5.254141 5.762169 6.453034 6.662929 2.589246 4.361680 4.783893 3.095718 2.504045 5.199336 6.253380 6.117831 6.509837 3.949480 5.288859 4.508254 0.000000 3.897983 2.760854 2.592366 2.107426 2.757822 4.242213 2.175183 5.213205 5.116169 3.940027 1.103167 3.363759 2.741295 4.380940 4.112364 5.752226 5.333965 6.679708 6.506390 3.018810 4.755992 4.492331 2.544188 3.089477 5.415451 6.213966 5.374951 6.043432 2.762239 4.301907 4.140812 1.795473 0.000000 3.060434 5.766402 8.447691 4.244942 7.675477 8.590301 6.264243 10.011998 10.625776 9.844710 5.496566 2.937081 4.539279 2.176391 3.452189 1.094486 3.974412 2.201025 3.468510 7.703883 8.283642 8.728713 6.493875 5.861052 10.079365 10.727425 10.843957 11.632978 8.517083 10.445351 9.906645 5.449393 6.250233 0.000000 5.765572 3.061580 7.512190 4.244333 7.469245 8.379440 6.091278 9.748356 9.758935 8.947636 5.495119 4.538897 2.938247 3.451685 2.176304 3.974420 1.094491 3.468737 2.201069 8.087509 8.625190 7.997351 5.532526 6.380011 10.278098 10.440758 9.513418 10.819371 6.993868 9.111821 9.486171 6.288828 5.559501 5.068813 0.000000 5.355916 6.358886 9.992568 5.726788 9.409091 10.286680 7.898297 11.771872 12.243288 11.461030 7.170476 4.791820 5.371874 3.410845 3.894379 2.180613 3.454161 1.095305 2.175393 9.649297 10.089498 10.198935 7.813808 7.634848 12.010590 12.447099 12.275765 13.303659 9.834184 11.924207 11.692760 7.405993 7.733380 2.536340 4.366005 0.000000 6.357592 5.356796 9.618154 5.726293 9.327127 10.201028 7.831546 11.662728 11.883276 11.093431 7.169657 5.370780 4.792669 3.893602 3.410926 3.453938 2.180470 2.175407 1.095328 9.802266 10.229508 9.900070 7.441416 7.836861 12.093149 12.326950 11.721007 12.961754 9.224719 11.373679 11.519809 7.725720 7.469206 4.365920 2.536050 2.491578 0.000000 1.0807365 0.1490054 0.1392374 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9621 LenP2D= 30946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.78D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 217 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.874667030541 -840.920477364651 -0.045810334111 -841.048684825135 -0.128207460483 -839.393845778171 1.654839046963 -841.165296709308 -1.771450931136 -841.054083275790 0.111213433518 -841.254941136629 -0.200857860839 -841.271102993874 -0.016161857246 -841.271386522287 -0.000283528412 -841.271672864089 -0.000286341802 -841.271685016792 -0.000012152704 -841.271687117652 -0.000002100860 -841.271555573276 0.000131544376 -841.271555780251 -0.000000206975 -841.271555733325 0.000000046926 -841.271555842461 -0.000000109137 -841.271555851901 -0.000000009440 -841.271555852106 -0.000000000205 -841.271555852145 -0.000000000039 -841.271555852179 -0.000000000034 -841.271555852 20 8.376733395855e+02 -4.691707761781e+03 1.646934429301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.38110025e-01 7.98637377e-02 -7.30749553e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016983837 -0.072898717 0.025068980 -0.034241159 0.070770621 -0.014211520 -0.004799698 -0.008452155 0.002103424 -0.000076326 -0.001246302 0.001711037 0.004619656 0.003190644 -0.002991250 0.000223868 -0.005208581 -0.000361751 -0.002473006 -0.002522324 0.001171409 -0.005905236 -0.003200202 -0.006279656 -0.006049167 0.000609495 0.000914629 0.001107688 0.005062322 0.008770417 0.008419036 0.005049984 0.006285525 0.012630971 0.075587009 -0.023941288 0.030037147 -0.074373257 0.017372584 -0.017001128 0.010614591 0.000498163 -0.014523014 -0.012469277 0.006856077 0.011712931 -0.010087598 0.000310278 0.009351631 0.011072525 -0.005487346 0.006664091 -0.015600991 0.003192194 0.003070212 0.016130139 -0.005472494 0.000575387 0.005488511 -0.003591313 0.001121132 -0.002651603 -0.000470183 0.001226317 0.003756207 0.000646609 -0.002028030 0.000876043 0.001602064 -0.000216241 -0.001584555 0.001939552 0.000652284 -0.000734341 0.001733488 -0.000875443 -0.000318153 -0.000776515 0.002237765 0.002111740 -0.000931496 -0.002071006 -0.000722034 0.001252440 0.002863804 0.004575999 -0.002505665 0.000828050 -0.001916109 -0.001044759 0.000835686 0.000990946 -0.002474889 0.003486064 0.004016131 -0.004751578 0.001094883 -0.006151538 -0.005064653 -0.000392356 -0.002691247 0.000892090 -0.001020761 0.002630985 -0.000584737 0.003031309 -0.000530309 -0.000507823 0.002866495 0.000825398 -0.000872043 0.075587009 0.016034492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.282800641235 -841.282974868929 -0.000174227694 -841.282968398073 0.000006470855 -841.282976523081 -0.000008125007 -841.283131497741 -0.000154974661 -841.283131607233 -0.000000109492 -841.283131817471 -0.000000210238 -841.283131915124 -0.000000097653 -841.283131987820 -0.000000072696 -841.283131988824 -0.000000001003 -841.283131989110 -0.000000000286 -841.283131989112 -0.000000000002 -841.283131989143 -0.000000000031 -841.283131989 13 8.371053062887e+02 -4.677032054373e+03 1.639904902127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V 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-0.13084 -0.16678 -0.78660 -0.78584 0.40681 -1.88859 -1.28751 -0.13044 -1.00059 1.71172 2.13922 0.34922 -0.08321 0.10787 1.45576 0.10084 0.68502 -0.10333 2.62203 -0.25175 0.00800 0.14228 0.01637 -0.16116 -0.04191 -0.05074 -0.02472 0.02537 0.06552 0.03871 -0.10785 0.01898 0.00589 -0.04451 0.00399 0.05793 -0.01158 -0.00241 0.03081 -0.00388 0.00423 0.00308 0.02133 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85913 0.97866 0.85543 1.29831 1.06041 1.00869 0.41995 0.23117 0.35752 1.13254 0.85913 0.97833 0.85632 1.25518 1.09266 1.01969 0.38214 0.25895 0.36804 1.15940 0.83093 0.83720 0.76918 0.97836 0.91220 1.14167 0.20393 0.09981 0.35258 1.15926 0.83094 0.82730 0.71577 0.98326 0.97385 1.11417 0.14475 0.04925 0.41928 1.17438 0.81412 0.72903 0.55819 0.87162 0.83255 0.87617 0.01434 0.05515 0.12368 1.17431 0.81419 0.72266 0.62115 0.86480 0.91484 0.87430 0.07275 0.21955 0.13753 1.17429 0.81414 0.72525 0.63768 0.86336 0.92927 0.87293 0.06578 0.26021 0.12035 1.17430 0.81425 0.72231 0.62751 0.86719 0.87832 0.90618 0.11157 0.11859 0.19294 1.17431 0.81427 0.72453 0.60796 0.89681 0.87725 0.87832 0.15658 0.12638 0.11534 1.17434 0.81426 0.73142 0.62829 0.78537 0.94600 0.89335 0.08269 0.25908 0.13993 1.17429 0.81422 0.73252 0.65165 0.73934 0.99041 0.91522 0.00729 0.19353 0.12912 1.17454 0.81389 0.79211 0.23316 0.88946 0.85121 0.74671 0.16966 0.08209 0.16510 1.17453 0.81388 0.79136 0.24040 0.90387 0.84028 0.74429 0.13929 0.10044 0.16953 1.17431 0.81377 0.75050 0.49899 0.91206 0.91419 0.79548 -0.03264 -0.20787 0.20500 1.17431 0.81377 0.75053 0.49914 0.90208 0.92170 0.79787 -0.02758 -0.21760 0.20338 1.17439 0.81402 0.75523 0.55886 0.90415 0.95306 0.75156 0.05224 0.18510 0.20698 1.17439 0.81402 0.75517 0.55839 0.90489 0.95257 0.75145 0.05598 0.18314 0.20625 1.17444 0.81415 0.75910 0.52419 0.93154 0.90929 0.75397 0.13418 -0.01124 0.22278 1.17444 0.81415 0.75909 0.52416 0.92301 0.91560 0.75606 0.09174 0.01991 0.23423 0.51630 0.27940 0.51379 0.28475 0.51250 0.29529 0.51233 0.26031 0.51296 0.26215 0.51302 0.29037 0.51548 0.27001 0.51306 0.29260 0.51322 0.29155 0.50497 0.25079 0.51652 0.26292 0.51469 0.28148 0.50962 0.25867 0.50620 0.22111 0.51099 0.21989 0.51103 0.22006 0.51437 0.24783 0.51438 0.24795 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.201807 -0.202980 -0.285256 -0.217816 -0.049230 -0.416089 -0.463254 -0.413165 -0.371743 -0.454744 -0.347594 0.082084 0.082123 0.176231 0.182400 -0.355602 -0.356244 -0.212383 -0.212397 0.204307 0.201462 0.192216 0.227365 0.224885 0.196612 0.214513 0.194339 0.195237 0.244245 0.220564 0.203827 0.231712 0.272686 0.269119 0.268909 0.237794 0.237673 0.00000 4.07296618e-01 1.24842476e-01 -7.08596179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0352 0.3173 -1.8011 2.1015 -80.6205 -120.5119 -114.8543 2.3495 -2.0842 -0.0661 24.7084 -15.1830 -9.5254 2.3495 -2.0842 -0.0661 151.2716 18.8227 9.3070 20.0374 10.1232 -20.6741 11.4531 2.7389 -8.9761 0.2857 -7962.4634 -1056.3056 -459.1877 -13.6561 -185.0060 34.4908 22.2342 -0.1184 6.6472 -1539.8579 -1624.9562 -242.8353 -32.5694 -34.5712 16.2724 0 -841.283132 3.947E-9 8.861E-5 18.3701125,-11.2882063,-7.0819063,1.7468087,-1.5495627,-0.0491461 C01 [X(C15H18N2O2)] 0.4072966 0.1248425 -0.7085962 @ 0.000029423 0.000005956 0.000206252 -0.000030703 -0.000075568 -0.000194468 -0.000072627 -0.000095679 -0.000083879 -0.000012088 -0.000018891 0.000030892 0.000023671 0.000094402 0.000031187 -0.000041308 -0.000037265 -0.000032968 0.000000969 -0.000072702 0.000032790 -0.000011387 -0.000006376 -0.000015881 -0.000038217 0.000024181 -0.000006024 0.000134364 0.000023085 0.000051855 0.000026386 0.000020605 -0.000009833 -0.000164218 -0.000059008 -0.000534846 0.000082908 0.000181284 0.000519803 0.000030646 0.000118898 0.000143676 -0.000017063 -0.000116434 -0.000130990 0.000013866 -0.000004506 0.000059759 -0.000016129 0.000006838 -0.000053715 0.000010697 -0.000029774 -0.000000507 0.000010838 0.000030305 0.000003961 -0.000004242 -0.000010013 -0.000010505 0.000001371 -0.000008272 0.000024193 0.000013298 0.000020699 -0.000008228 0.000000817 0.000022204 -0.000006662 0.000006249 -0.000004021 0.000020506 0.000006955 -0.000011184 0.000012502 0.000001017 -0.000005581 -0.000003199 0.000011678 0.000008678 -0.000021113 -0.000004127 -0.000008605 0.000001044 0.000028744 -0.000000527 0.000018838 -0.000017629 -0.000012913 -0.000029401 -0.000019519 -0.000003753 -0.000007952 -0.000034058 0.000012863 0.000013639 0.000039642 0.000010999 -0.000039528 0.000007680 -0.000009416 0.000016338 0.000006489 0.000011888 -0.000007869 -0.000001867 -0.000014448 0.000004799 -0.000002524 0.000012050 0.000005533 240.17269999999985 AuxInfo=1/0/N:18,19,8,9,6,16,17,7,10,11,5,14,15,12,13,3,4,1,2/E:(1,2)(6,7)(12,13)(14,15)(18,19)/CRV:1.3,2.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s8;s3s9;s4s7;s1s4;s2s4;s12;s13s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000231386 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,8,9,6,16,17,7,10,11,5,14,15,12,13,3,4,1,2/E:(1,2)(6,7)(12,13)(14,15)(18,19)/CRV:1.3,2.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s8;s3s9;s4s7;s1s4;s2s4;s12;s13s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32347.inp" -scrdir="/scratch/" chk=000231386-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 000231386 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000527 0.000108 0.092919 0.027950 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.685930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.7386644543 226 528 226 69 69 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 37 37 37 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,9,6,16,17,7,10,11,5,14,15,12,13,3,4,1,2/E:(1,2)(6,7)(12,13)(14,15)(18,19)/CRV:1.3,2.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s8;s3s9;s4s7;s1s4;s2s4;s12;s13s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710550 0.000000 5.831135 4.484030 0.000000 2.381486 2.380598 4.312483 0.000000 4.958064 4.652348 1.491044 3.869469 0.000000 5.992888 5.703032 2.535608 5.069952 1.555142 0.000000 3.788418 3.511991 2.479954 2.505561 1.542595 2.565092 0.000000 7.272773 6.927052 2.965177 6.391170 2.554224 1.548795 3.931770 0.000000 7.910487 6.789857 2.541325 6.666236 2.967401 2.554386 4.389214 1.548133 0.000000 7.105196 5.898627 1.486082 5.757793 2.483672 2.951683 3.830190 2.544318 1.552721 0.000000 2.978542 2.975531 2.990720 1.471724 2.559552 3.940804 1.545198 5.112772 5.341762 4.377428 0.000000 1.256605 3.565125 5.522994 1.426053 4.841250 5.931976 3.472067 7.291778 7.767692 6.918106 2.559515 0.000000 3.564241 1.257164 4.850387 1.424323 4.685458 5.785568 3.321771 7.119767 7.215315 6.323097 2.556875 2.362189 0.000000 2.493163 3.590483 6.626937 2.331608 6.060712 7.076709 4.589093 8.502532 8.915439 8.080096 3.760533 1.499822 2.365752 0.000000 3.589761 2.493635 6.303837 2.331011 5.987685 7.004968 4.522920 8.415801 8.633486 7.782683 3.759593 2.365380 1.500275 1.416383 0.000000 3.201405 4.880942 7.998551 3.708773 7.352797 8.298090 5.879238 9.746376 10.245984 9.442073 5.097309 2.632189 3.706298 1.402430 2.459173 0.000000 4.879912 3.202440 7.449275 3.708228 7.231023 8.174634 5.774979 9.593267 9.743643 8.920308 5.096269 3.705612 2.633197 2.458550 1.402455 2.879980 0.000000 4.590302 5.268923 8.933535 4.688757 8.399736 9.310753 6.888534 10.785990 11.204611 10.406419 6.147588 3.865567 4.277867 2.413413 2.799214 1.419805 2.469828 0.000000 5.267588 4.591366 8.696512 4.688396 8.347514 9.256912 6.844981 10.718253 10.981789 10.177184 6.147028 4.276753 3.866497 2.798410 2.413656 2.469515 1.419871 1.417835 0.000000 4.776985 5.331284 2.096519 4.145197 1.112646 2.166721 2.171582 2.790861 3.333698 2.728993 2.750443 4.916281 5.193228 6.284866 6.417617 7.516247 7.741719 8.678493 8.775471 0.000000 5.725034 6.169946 3.481944 5.207063 2.195548 1.108350 2.817864 2.194778 3.516716 3.950009 4.212208 5.828174 6.050187 6.995418 7.109042 8.105273 8.305217 9.175852 9.263577 2.489951 0.000000 6.386875 5.417535 2.843546 5.185025 2.184685 1.110541 2.773721 2.189780 2.849852 3.377920 4.246276 6.136333 5.648013 7.101958 6.856280 8.329138 7.900890 9.211274 9.023751 3.084404 1.785147 0.000000 4.421441 2.960644 2.723887 2.719778 2.177332 2.847990 1.108845 4.245954 4.541803 4.105858 2.177695 3.832699 3.045007 4.647683 4.285328 5.953898 5.373962 6.777879 6.534995 3.088546 3.237306 2.604239 0.000000 3.415342 4.186194 3.434407 2.785715 2.174386 2.734702 1.106513 4.198261 4.985156 4.645133 2.182685 3.325246 3.739666 4.468357 4.662032 5.612563 5.925365 6.697279 6.828711 2.540345 2.530994 3.004576 1.784889 0.000000 7.198617 7.451150 3.364055 6.614778 2.835421 2.180089 4.264570 1.110225 2.179691 2.828248 5.266872 7.392081 7.515426 8.712904 8.776904 9.917443 10.032589 11.051417 11.102485 2.615014 2.494445 3.098570 4.818393 4.436493 0.000000 8.078984 7.716351 3.976106 7.249643 3.518015 2.193894 4.748419 1.106697 2.195419 3.511101 6.053347 8.106075 7.925631 9.267108 9.174407 10.471515 10.305545 11.482232 11.408172 3.806474 2.546276 2.511316 4.941111 4.874361 1.778969 0.000000 8.307471 6.616722 2.855582 6.837046 3.397395 2.850219 4.596599 2.186164 1.109766 2.186498 5.641474 8.018118 7.184733 9.032435 8.602623 10.374108 9.603697 11.224764 10.882042 4.039089 3.865224 2.697437 4.476918 5.234754 3.095500 2.506590 0.000000 8.844803 7.823109 3.484701 7.683951 3.962904 3.517872 5.438210 2.196393 1.108071 2.194850 6.316131 8.766003 8.263582 9.953723 9.693348 11.282656 10.812820 12.266290 12.056149 4.138533 4.362398 3.868568 5.642331 6.004265 2.493984 2.554450 1.784583 0.000000 6.149501 3.979245 1.032737 4.325595 2.087252 2.852543 2.639171 3.424525 2.866328 2.093287 3.234648 5.645599 4.565108 6.565118 6.040920 7.953858 7.059617 8.756001 8.370011 2.965257 3.847357 2.747272 2.441340 3.652017 4.065771 4.282111 2.770188 3.861834 0.000000 7.807985 6.059319 2.113387 6.259641 3.421813 3.950018 4.591921 3.512764 2.205070 1.105689 4.954504 7.510370 6.651031 8.580074 8.143948 9.967707 9.194247 10.849725 10.507972 3.723654 4.993918 4.194301 4.719927 5.515676 3.847479 4.366628 2.507140 2.562932 2.380134 0.000000 7.022788 6.459711 2.105754 5.976509 2.770366 3.370752 4.167781 2.829732 2.183146 1.109046 4.522326 7.007512 6.729685 8.282720 8.143615 9.605583 9.361157 10.664787 10.557121 2.547774 4.184674 4.064840 4.690272 4.881277 2.661576 3.844526 3.095279 2.492412 2.974648 1.781769 0.000000 2.586940 3.981611 3.440680 2.082926 2.851020 4.240454 2.188851 5.278853 5.629937 4.630227 1.104514 2.636497 3.397245 4.049942 4.376445 5.254141 5.762169 6.453034 6.662930 2.589245 4.361681 4.783893 3.095718 2.504045 5.199336 6.253380 6.117831 6.509837 3.949480 5.288859 4.508254 0.000000 3.897983 2.760854 2.592365 2.107426 2.757822 4.242212 2.175182 5.213205 5.116169 3.940027 1.103167 3.363759 2.741296 4.380940 4.112365 5.752227 5.333966 6.679709 6.506390 3.018810 4.755992 4.492331 2.544188 3.089476 5.415450 6.213966 5.374950 6.043432 2.762239 4.301907 4.140811 1.795473 0.000000 3.060434 5.766402 8.447691 4.244942 7.675477 8.590301 6.264243 10.011998 10.625776 9.844711 5.496567 2.937081 4.539279 2.176392 3.452189 1.094486 3.974412 2.201025 3.468509 7.703883 8.283643 8.728713 6.493875 5.861052 10.079365 10.727425 10.843957 11.632978 8.517083 10.445351 9.906645 5.449393 6.250234 0.000000 5.765572 3.061580 7.512190 4.244333 7.469246 8.379441 6.091279 9.748356 9.758936 8.947637 5.495119 4.538897 2.938247 3.451685 2.176304 3.974420 1.094491 3.468737 2.201069 8.087510 8.625191 7.997350 5.532527 6.380011 10.278097 10.440758 9.513418 10.819371 6.993868 9.111821 9.486171 6.288829 5.559502 5.068812 0.000000 5.355916 6.358887 9.992567 5.726788 9.409091 10.286680 7.898297 11.771872 12.243288 11.461030 7.170477 4.791819 5.371874 3.410845 3.894379 2.180613 3.454160 1.095305 2.175394 9.649296 10.089498 10.198935 7.813808 7.634847 12.010590 12.447099 12.275765 13.303658 9.834184 11.924207 11.692760 7.405994 7.733380 2.536340 4.366004 0.000000 6.357592 5.356796 9.618153 5.726293 9.327127 10.201027 7.831546 11.662727 11.883276 11.093431 7.169657 5.370780 4.792669 3.893603 3.410925 3.453938 2.180470 2.175407 1.095327 9.802265 10.229508 9.900070 7.441416 7.836861 12.093149 12.326950 11.721007 12.961753 9.224719 11.373678 11.519808 7.725720 7.469206 4.365919 2.536049 2.491578 0.000000 C15H18N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,9,6,16,17,7,10,11,5,14,15,12,13,3,4,1,2/E:(1,2)(6,7)(12,13)(14,15)(18,19)/CRV:1.3,2.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:37O1O1NNCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s8;s3s9;s4s7;s1s4;s2s4;s12;s13s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0807364 0.1490054 0.1392374 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9621 LenP2D= 30946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.78D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.885264131488 -840.926540850372 -0.041276718885 -841.072163497185 -0.145622646813 -839.399103821126 1.673059676059 -841.158745059936 -1.759641238810 -839.783747159335 1.374997900601 -841.167995575030 -1.384248415696 -841.251775099149 -0.083779524119 -841.282001169909 -0.030226070760 -841.282460159023 -0.000458989113 -841.283025497072 -0.000565338049 -841.283058134064 -0.000032636992 -841.283063865570 -0.000005731506 -841.283075226605 -0.000011361034 -841.283074899157 0.000000327448 -841.283075705031 -0.000000805874 -841.283075783582 -0.000000078550 -841.283075856991 -0.000000073410 -841.283075861031 -0.000000004039 -841.283075861306 -0.000000000276 -841.283075861309 -0.000000000003 -841.283075861346 -0.000000000036 -841.283075861 22 8.371055594371e+02 -4.677032278740e+03 1.639904978987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859130. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 4.90D+02 1.52D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.84D+02 3.88D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 8.60D-01 1.13D-01. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 5.02D-04 2.84D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 4.98D-08 2.28D-05. 5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.14D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.10D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.315 2.002 179.285 17.630 -5.923 112.525 384.763 15.478 441.778 42.848 -32.181 185.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2538.400S Wed Jan 3 13:16:12 2018 -18.76756 -18.76710 -14.05363 -13.97385 -10.02456 -10.02423 -9.93990 -9.93958 -9.93615 -9.93613 -9.93531 -9.93502 -9.93189 -9.92437 -9.91290 -9.89672 -9.89124 -9.88871 -9.88822 -0.98345 -0.96574 -0.88361 -0.82482 -0.80774 -0.73921 -0.70779 -0.70361 -0.70251 -0.66078 -0.61636 -0.60996 -0.57072 -0.56080 -0.55831 -0.53216 -0.51500 -0.50632 -0.47191 -0.45273 -0.43430 -0.43135 -0.42249 -0.41672 -0.41087 -0.40565 -0.39508 -0.38564 -0.38310 -0.38074 -0.37064 -0.36343 -0.35380 -0.34605 -0.34215 -0.33454 -0.33198 -0.32762 -0.31939 -0.30437 -0.29369 -0.29259 -0.27829 -0.27293 -0.25589 -0.25450 -0.24110 -0.23435 -0.22172 -0.16284 -0.12029 -0.07620 -0.02042 0.01734 0.07173 0.08715 0.08922 0.09556 0.09989 0.10301 0.10389 0.10947 0.11158 0.11864 0.12053 0.12941 0.13372 0.13729 0.14359 0.14660 0.15581 0.16683 0.17145 0.17788 0.18237 0.18508 0.19026 0.19189 0.19580 0.19943 0.20892 0.21229 0.21851 0.22024 0.22603 0.23863 0.24862 0.25309 0.25512 0.26090 0.26575 0.27404 0.27724 0.29133 0.29463 0.29629 0.30628 0.30813 0.31762 0.32356 0.32512 0.33511 0.34254 0.34525 0.35098 0.35480 0.35783 0.36491 0.36934 0.37928 0.38428 0.38871 0.40678 0.41780 0.42220 0.42977 0.43483 0.43598 0.44203 0.44543 0.44826 0.45955 0.46618 0.48251 0.49763 0.50574 0.51529 0.52943 0.53557 0.54302 0.55034 0.58932 0.59793 0.59995 0.60729 0.62620 0.64172 0.66188 0.67205 0.68099 0.70894 0.74685 0.75163 0.77889 0.78468 0.79097 0.81334 0.83592 0.85984 0.86598 0.88120 0.89320 0.89935 0.91464 0.93791 0.95025 0.95786 0.97358 0.98565 0.99101 0.99787 1.01781 1.03918 1.04997 1.06945 1.08458 1.08599 1.10507 1.10804 1.13063 1.15157 1.15839 1.16072 1.18071 1.19027 1.20535 1.21003 1.24155 1.27764 1.29393 1.33319 1.40514 1.43880 1.44492 1.53594 1.54968 1.67159 1.72398 22.25384 22.46633 22.47796 22.54938 22.55157 22.56009 22.56737 22.60202 22.61296 22.66465 22.66945 22.67115 22.67673 22.68256 22.77053 31.49587 31.53085 41.53281 41.55439 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.201810 -0.202967 -0.285250 -0.217852 -0.049157 -0.416253 -0.463219 -0.412910 -0.371848 -0.454669 -0.347657 0.082136 0.082115 0.176228 0.182376 -0.355577 -0.356247 -0.212398 -0.212393 0.204307 0.201483 0.192243 0.227353 0.224868 0.196546 0.214482 0.194334 0.195234 0.244219 0.220560 0.203794 0.231729 0.272697 0.269112 0.268915 0.237803 0.237674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.201810 -0.202967 -0.041031 -0.217852 0.155150 -0.022527 -0.010997 -0.001882 0.017720 -0.030315 0.156769 0.082136 0.082115 0.176228 0.182376 -0.086465 -0.087333 0.025404 0.025281 0.00000 4.03205641e-01 -1.57779959e-01 7.04428147e-01 2.50314582e+02 2.00206073e+00 1.79285147e+02 1.76303094e+01 -5.92322679e+00 1.12525235e+02 -9.3122 -0.0007 -0.0003 0.0007 5.4546 8.8670 22.6166 30.7362 33.3009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7154 29.3760 32.8299 85.1967 101.4853 133.7479 137.5272 171.1154 181.3292 230.3009 236.7897 263.3807 272.6962 320.3741 334.9042 375.6421 414.8411 432.7444 444.8648 456.4319 469.1457 520.0122 523.3887 570.1254 612.9162 659.0623 671.4620 678.6756 699.3898 716.1610 769.4279 784.8340 794.6393 799.6276 832.2157 845.3552 862.7039 892.2336 905.3393 917.2555 948.6887 956.2441 972.8115 976.7524 1004.8944 1013.5381 1030.6266 1044.0286 1068.4929 1072.4604 1081.5605 1101.2583 1112.9016 1131.9999 1166.8787 1169.0331 1171.7983 1201.4265 1203.2481 1234.6178 1248.2913 1276.6001 1282.6817 1292.9085 1307.6027 1321.3754 1329.6841 1334.8231 1338.7492 1343.7157 1344.5744 1354.0947 1372.5913 1416.0909 1438.5475 1450.2066 1452.9422 1453.7513 1458.1098 1460.0384 1463.5283 1468.2892 1474.1948 1615.1199 1617.0157 1625.8663 1674.9003 2942.0113 2957.2184 2963.7901 2965.2091 2972.6743 2981.6639 3020.1458 3024.8315 3026.6979 3035.3187 3043.9289 3048.6164 3094.8869 3138.6220 3152.2424 3163.8829 3173.9407 3397.6058 5.0338 3.8292 4.5612 3.6167 3.9838 6.4925 4.9992 2.6834 5.1364 3.9425 2.0423 3.1386 4.8232 1.7948 9.4903 3.3913 3.1727 3.6413 2.7941 4.8888 2.1254 2.8431 6.3214 3.2003 4.9228 4.7845 1.9330 4.6926 5.2854 3.0516 1.3630 5.0921 1.6705 1.8248 2.1228 3.4962 1.8388 1.8789 1.3909 2.5251 2.6042 3.1287 1.4142 1.9654 1.3453 2.1250 2.5023 2.1519 1.7211 2.6292 1.9325 2.5820 2.9167 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