Gaussian 09 GINC-KIMIK2020 CBGUSER 000178110 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.60429999999985 0 1 AuxInfo=1/0/N:9,7,8,18,16,15,10,17,6,12,14,13,11,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7s8;s4;s2s4;s11;s3s5s10;s5s12;s12;s14;s1s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15359.inp" -scrdir="/scratch/" chk=000178110.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178110 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 15 15 16 16 17 18 17 11 13 6 10 11 13 14 28 7 8 19 9 20 21 9 22 23 24 25 13 26 27 12 14 15 16 17 29 18 30 18 31 1.7208 1.2316 1.232 1.4326 1.4458 1.3906 1.3775 1.4122 1.0172 1.5429 1.5429 1.0978 1.5428 1.0934 1.097 1.5431 1.0934 1.0932 1.0927 1.0962 1.5028 1.0945 1.0953 1.4899 1.4068 1.4068 1.4056 1.3943 1.0888 1.3945 1.0885 1.389 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 13 13 14 4 4 4 7 7 8 6 6 6 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 13 13 26 2 2 4 11 11 14 3 3 5 5 5 12 12 12 17 14 14 18 1 1 15 16 16 17 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 14 28 28 7 8 19 8 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 13 26 27 26 27 27 4 12 12 14 15 15 5 10 10 12 16 16 17 29 29 18 30 30 15 18 18 17 31 31 116.9928 120.4785 122.4454 127.6543 115.8491 116.2363 114.6261 114.6315 112.1885 87.1652 113.0144 113.0491 87.1661 116.135 115.8543 114.8734 112.3321 109.1576 87.1566 116.8665 116.0076 111.0569 115.2302 109.1361 87.1629 115.892 113.7587 115.9412 113.7468 109.1078 106.3406 111.5044 110.4915 110.5541 110.4896 107.4963 123.8469 117.4718 118.6564 124.3113 115.7925 119.3186 122.57 121.0297 116.2766 125.4846 115.5583 118.9427 120.8742 120.1045 119.0134 121.0869 120.4315 118.4579 120.0916 120.0517 119.8453 119.8366 119.2098 120.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 14 14 28 28 13 13 28 28 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 26 26 27 27 2 2 4 4 11 11 15 15 11 11 14 14 5 5 12 12 12 12 29 29 14 14 30 30 1 1 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 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 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 19 7 8 19 13 26 27 13 26 27 2 12 2 12 3 10 3 10 12 16 12 16 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 3 5 3 5 3 5 14 15 14 15 5 16 5 16 17 29 17 29 18 30 18 30 1 18 1 18 17 31 17 31 16 31 16 31 142.5675 43.922 -86.7828 -40.6717 -139.3171 89.9781 -105.4674 15.114 134.5999 77.8406 -161.578 -42.0921 -5.3792 172.7568 171.2005 -10.6636 -175.6401 8.3682 10.4879 -165.5038 26.9002 -154.5032 -159.2481 19.3484 -140.9597 102.6296 -27.4586 -25.0888 -141.4995 88.4123 88.7939 -27.6168 -157.705 140.9503 28.734 -102.2652 25.0844 -87.1319 141.869 -88.7649 159.0188 28.0196 25.086 142.654 -89.6671 142.6779 -99.7541 27.9248 -91.766 25.802 153.4809 -25.0862 -142.6084 89.6782 92.6709 -24.8513 -152.5646 -142.5977 99.8801 -27.8332 111.3865 -72.5554 -9.8056 166.2525 -128.6796 47.3785 139.4604 -31.7344 -38.7947 150.0104 10.894 -167.6592 -178.201 3.2458 170.6885 -8.281 -0.9735 -179.943 177.9917 -0.2107 -3.3141 178.4834 179.8909 -1.339 -1.1285 177.6416 1.0272 -178.7163 179.2643 -0.4793 -179.9132 -0.1743 1.3162 -178.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8588 LenP2D= 28440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00408 0.00703 0.01316 0.01369 0.01517 0.01711 0.01840 0.01913 0.02074 0.02090 0.02104 0.02187 0.02189 0.02226 0.02233 0.02263 0.02300 0.03153 0.03401 0.04247 0.04542 0.04726 0.04758 0.04786 0.04977 0.05840 0.06314 0.06391 0.06500 0.06623 0.07492 0.07904 0.08239 0.08298 0.09752 0.10992 0.11220 0.15420 0.15873 0.15997 0.16000 0.18696 0.20226 0.20731 0.21010 0.22423 0.23225 0.23803 0.24447 0.24891 0.24991 0.25277 0.25392 0.25870 0.26270 0.27626 0.28167 0.29075 0.31324 0.32971 0.33981 0.34059 0.34210 0.34249 0.34372 0.34447 0.34481 0.34537 0.34895 0.34989 0.35066 0.35193 0.37257 0.40316 0.41273 0.41787 0.42294 0.44228 0.44802 0.45694 0.46091 0.46936 0.47361 0.48688 0.88546 0.90652 RFO step: Lambda=-7.46240552D-08. 1 2 0.00094552 0.00000044 0.00000071 0.00000065 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 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 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 3.43900 2.40878 2.38642 2.80454 2.78650 2.62190 2.63946 2.69184 1.93793 2.95882 2.95659 2.09229 2.96356 2.07588 2.08640 2.96798 2.08742 2.08319 2.08017 2.08554 2.89385 2.07474 2.09201 2.85909 2.70413 2.68552 2.68939 2.64431 2.06682 2.65478 2.07151 2.66648 2.06639 2.10477 2.05351 2.11733 2.23860 1.99307 2.04238 2.06853 2.07075 1.89675 1.55317 1.91048 1.94186 1.53133 2.03360 1.93764 2.07567 1.95018 1.90962 1.53061 1.95444 2.05186 1.93202 2.06030 1.90932 1.54784 2.04700 1.95659 2.03289 1.95693 1.90286 1.93220 1.91400 1.92721 1.87858 1.91937 1.89139 2.11698 2.09910 2.06711 2.20423 2.00104 2.07131 2.12189 2.16844 1.99280 2.16553 2.03407 2.08243 2.10585 2.05361 2.12279 2.12033 2.08089 2.08189 2.08736 2.07795 2.11781 2.06838 2.10707 2.10773 2.23516 0.38687 -1.85366 -1.03664 -2.88494 1.15773 -1.89003 0.18028 2.26332 1.38658 -2.82629 -0.74324 -0.10699 3.03160 2.90340 -0.24120 3.07625 -0.07600 0.08540 -3.06686 0.65688 -2.53678 -2.63909 0.45044 -2.48064 1.68339 -0.51801 -0.34405 -2.46320 1.61858 1.61482 -0.50433 -2.70573 2.47821 0.53356 -1.69919 0.34353 -1.60112 2.44931 -1.58561 2.75293 0.52017 0.34272 2.42552 -1.63662 2.42408 -1.77630 0.44475 -1.60783 0.47497 2.69602 -0.34300 -2.43833 1.63602 1.62329 -0.47205 -2.68088 -2.44120 1.74665 -0.46218 1.97535 -1.15525 -0.11632 3.03626 -2.17342 0.97917 2.54779 -0.46810 -0.59084 2.67646 0.09130 -2.99687 3.10265 0.01447 3.02981 -0.06596 0.00365 -3.09211 -3.10900 0.04602 -0.01686 3.13816 3.13402 -0.02029 -0.05524 3.07364 0.00077 -3.13609 3.12892 -0.00793 -3.13630 0.00055 0.01794 -3.12840 0.00006 -0.00006 -0.00006 -0.00004 0.00001 -0.00002 -0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00043 0.00004 -0.00004 -0.00005 0.00006 -0.00006 -0.00007 0.00002 -0.00002 -0.00006 -0.00003 -0.00002 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0.00054 0.00079 0.00090 -0.00033 -0.00021 -0.00035 -0.00022 0.00088 0.00087 0.00090 0.00089 -0.00036 -0.00030 -0.00040 -0.00004 0.00002 -0.00008 -0.00019 -0.00014 -0.00023 0.00015 0.00024 0.00003 0.00002 0.00012 -0.00009 0.00028 0.00038 0.00017 0.00003 -0.00005 -0.00008 0.00013 0.00006 0.00003 -0.00005 -0.00012 -0.00015 -0.00003 0.00006 0.00007 0.00018 0.00026 0.00027 0.00008 0.00017 0.00017 0.00005 -0.00008 0.00007 -0.00006 0.00003 -0.00010 -0.00028 -0.00075 -0.00039 -0.00086 -0.00067 -0.00065 -0.00018 -0.00016 0.00035 0.00023 -0.00007 -0.00019 0.00025 0.00024 0.00023 0.00022 0.00023 0.00024 0.00036 0.00036 -0.00006 0.00006 -0.00006 0.00007 -0.00017 -0.00029 -0.00017 -0.00030 3.43940 2.40876 2.38635 2.80440 2.78658 2.62183 2.63933 2.69194 1.93790 2.95877 2.95652 2.09224 2.96347 2.07593 2.08639 2.96803 2.08735 2.08321 2.08016 2.08550 2.89381 2.07469 2.09200 2.85900 2.70401 2.68557 2.68937 2.64425 2.06676 2.65481 2.07148 2.66637 2.06636 2.10489 2.05336 2.11740 2.23839 1.99323 2.04242 2.06855 2.07099 1.89677 1.55320 1.91025 1.94173 1.53132 2.03370 1.93772 2.07560 1.95014 1.90957 1.53057 1.95466 2.05180 1.93192 2.06024 1.90935 1.54783 2.04693 1.95667 2.03285 1.95701 1.90282 1.93208 1.91400 1.92718 1.87866 1.91951 1.89133 2.11685 2.09912 2.06721 2.20411 2.00118 2.07134 2.12200 2.16823 1.99290 2.16543 2.03406 2.08254 2.10563 2.05372 2.12290 2.12025 2.08090 2.08197 2.08725 2.07779 2.11807 2.06827 2.10713 2.10777 2.23431 0.38579 -1.85480 -1.03714 -2.88567 1.15694 -1.89025 0.18008 2.26303 1.38602 -2.82683 -0.74389 -0.10656 3.03214 2.90419 -0.24030 3.07592 -0.07621 0.08505 -3.06708 0.65776 -2.53591 -2.63818 0.45133 -2.48100 1.68309 -0.51841 -0.34409 -2.46318 1.61850 1.61463 -0.50446 -2.70597 2.47836 0.53381 -1.69916 0.34355 -1.60100 2.44922 -1.58532 2.75331 0.52034 0.34274 2.42547 -1.63669 2.42421 -1.77625 0.44477 -1.60788 0.47485 2.69587 -0.34302 -2.43827 1.63609 1.62347 -0.47178 -2.68060 -2.44112 1.74682 -0.46201 1.97540 -1.15533 -0.11625 3.03620 -2.17339 0.97906 2.54750 -0.46885 -0.59123 2.67560 0.09064 -2.99752 3.10247 0.01431 3.03016 -0.06573 0.00358 -3.09230 -3.10875 0.04626 -0.01663 3.13838 3.13426 -0.02005 -0.05488 3.07400 0.00070 -3.13602 3.12886 -0.00786 -3.13647 0.00025 0.01777 -3.12869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.003656 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191718e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 15 15 16 16 17 18 17 11 13 6 10 11 13 14 28 7 8 19 9 20 21 9 22 23 24 25 13 26 27 12 14 15 16 17 29 18 30 18 31 1.8198 1.2747 1.2628 1.4841 1.4746 1.3874 1.3967 1.4245 1.0255 1.5657 1.5646 1.1072 1.5682 1.0985 1.1041 1.5706 1.1046 1.1024 1.1008 1.1036 1.5314 1.0979 1.107 1.513 1.431 1.4211 1.4232 1.3993 1.0937 1.4048 1.0962 1.411 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 13 13 14 4 4 4 7 7 8 6 6 6 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 13 13 26 2 2 4 11 11 14 3 3 5 5 5 12 12 12 17 14 14 18 1 1 15 16 16 17 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 14 28 28 7 8 19 8 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 13 26 27 26 27 27 4 12 12 14 15 15 5 10 10 12 16 16 17 29 29 18 30 30 15 18 18 17 31 31 120.5945 117.6573 121.3143 128.2621 114.1943 117.02 118.518 118.645 108.6757 88.9903 109.4625 111.2603 87.7386 116.5165 111.0188 118.9273 111.737 109.413 87.6976 111.9814 117.5629 110.6966 118.0464 109.3958 88.6845 117.2845 112.1045 116.4762 112.1239 109.0256 110.7067 109.6639 110.4212 107.6348 109.9716 108.3689 121.2937 120.2696 118.4365 126.2932 114.6513 118.6773 121.5756 124.2426 114.1787 124.0758 116.5439 119.3143 120.6563 117.6632 121.6267 121.4859 119.2261 119.2836 119.5968 119.0577 121.3415 118.5094 120.726 120.764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 14 14 28 28 13 13 28 28 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 26 26 27 27 2 2 4 4 11 11 15 15 11 11 14 14 5 5 12 12 12 12 29 29 14 14 30 30 1 1 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 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 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 19 7 8 19 13 26 27 13 26 27 2 12 2 12 3 10 3 10 12 16 12 16 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 3 5 3 5 3 5 14 15 14 15 5 16 5 16 17 29 17 29 18 30 18 30 1 18 1 18 17 31 17 31 16 31 16 128.0654 22.1659 -106.2067 -59.3951 -165.2946 66.3328 -108.291 10.3293 129.6789 79.4455 -161.9343 -42.5847 -6.1302 173.6978 166.3525 -13.8195 176.2564 -4.3545 4.8931 -175.7179 37.6363 -145.3467 -151.2086 25.8083 -142.1303 96.4514 -29.68 -19.7127 -141.1311 92.7375 92.5226 -28.8957 -155.0271 141.9911 30.5709 -97.3567 19.6827 -91.7374 140.335 -90.8486 157.7313 29.8036 19.6362 138.9719 -93.7713 138.8896 -101.7748 25.4821 -92.1218 27.2139 154.4707 -19.6522 -139.7063 93.7371 93.0078 -27.0463 -153.6029 -139.8704 100.0755 -26.4811 113.1793 -66.1911 -6.6648 173.9648 -124.5275 56.1021 145.9773 -26.8203 -33.8525 153.3499 5.2312 -171.7082 177.7686 0.8292 173.5952 -3.7791 0.2092 -177.1651 -178.1326 2.6369 -0.9662 179.8034 179.5663 -1.1623 -3.165 176.1064 0.0439 -179.6845 179.274 -0.4544 -179.6969 0.0314 1.0279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60429999999985 AuxInfo=1/0/N:9,7,8,18,16,15,10,17,6,12,14,13,11,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7s8;s4;s2s4;s11;s3s5s10;s5s12;s12;s14;s1s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.199992 0.000000 8.105614 5.238660 0.000000 6.361879 2.314868 3.253080 0.000000 5.939206 4.178240 2.289597 2.961462 0.000000 7.562532 2.813184 3.831699 1.432580 4.167038 0.000000 7.878745 2.762439 4.627479 2.504962 4.814260 1.542887 0.000000 8.807732 4.176562 3.305352 2.505040 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60429999999985 AuxInfo=1/0/N:9,7,8,18,16,15,10,17,6,12,14,13,11,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7s8;s4;s2s4;s11;s3s5s10;s5s12;s12;s14;s1s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320540 0.000000 8.273211 5.484295 0.000000 6.472644 2.321004 3.429550 0.000000 6.062444 4.301711 2.322248 2.999464 0.000000 7.665151 2.750667 4.148156 1.484096 4.286631 0.000000 8.218303 3.041866 4.793115 2.621626 4.902057 1.565741 0.000000 9.073416 4.297291 3.885435 2.622328 4.841834 1.564562 2.193869 0.000000 9.624917 4.470575 4.969636 3.503867 5.735982 2.171904 1.568249 1.570590 0.000000 6.821725 3.656448 2.473093 1.474550 2.459285 2.569908 3.814466 3.029230 4.313857 0.000000 5.242642 1.274672 4.347417 1.387449 3.126793 2.457469 3.154502 3.865686 4.422561 2.495179 0.000000 4.123613 2.420347 4.415602 2.492639 2.522079 3.846636 4.536469 5.091400 5.783361 2.891964 1.512964 0.000000 7.068803 4.420180 1.262838 2.473094 1.396741 3.537362 4.348042 3.750469 4.856509 1.531361 3.213518 3.178698 0.000000 4.641596 3.696204 3.667996 3.099343 1.424459 4.531811 5.191660 5.467647 6.284103 2.920938 2.626733 1.430966 2.538529 0.000000 2.790216 2.809812 5.808300 3.691400 3.789542 4.908161 5.532124 6.291135 6.881543 4.181646 2.470267 1.421115 4.565776 2.453356 0.000000 4.095858 4.817068 4.677091 4.505462 2.422057 5.945452 6.561035 6.881734 7.690707 4.226267 3.893856 2.463170 3.698481 1.423165 2.809772 0.000000 1.819841 4.174165 6.461897 4.909744 4.243031 6.215962 6.817532 7.525991 8.164404 5.149352 3.778689 2.450619 5.270212 2.821768 1.399309 2.420112 0.000000 2.792352 5.026736 6.006214 5.262154 3.730177 6.675833 7.279144 7.802841 8.538549 5.192474 4.359170 2.858010 4.941093 2.467277 2.450122 1.404849 1.411038 0.000000 7.691235 2.768255 5.101508 2.116777 5.107486 1.107192 2.198326 2.220358 2.682649 3.187153 2.781932 4.221893 4.406238 5.135434 5.049824 6.503165 6.416803 7.063153 0.000000 8.111734 2.853628 5.797807 3.255533 5.617547 2.279049 1.098511 3.150066 2.309266 4.617024 3.400525 4.815553 5.235918 5.677382 5.576235 6.983239 6.890988 7.522931 2.477953 0.000000 8.035960 3.220106 4.328774 2.749166 4.337721 2.215989 1.104077 2.721082 2.227303 3.812061 3.158357 4.305266 3.951555 4.738548 5.383052 6.048162 6.550237 6.852524 3.087795 1.797761 0.000000 9.163834 4.728028 2.949880 2.771554 4.269646 2.227510 2.720556 1.104613 2.216577 2.787271 4.068105 5.061567 3.086262 5.143449 6.386106 6.511328 7.502826 7.578783 3.119635 3.798854 2.818557 0.000000 9.644516 5.000818 4.409402 3.277158 5.539278 2.293303 3.154632 1.102379 2.304374 3.425138 4.559545 5.754184 4.334823 6.148704 6.902964 7.541814 8.139513 8.441733 2.530010 3.977676 3.803596 1.801162 0.000000 10.373622 5.310575 5.096011 4.290123 6.092821 3.123863 2.292118 2.284734 1.100776 4.958449 5.210645 6.471619 5.214842 6.804068 7.633871 8.175388 8.855569 9.113808 3.762429 3.007863 2.526543 2.497201 2.984554 0.000000 10.148440 4.883734 5.962789 4.185932 6.689948 2.719709 2.231576 2.233899 1.103618 5.060079 5.027023 6.475662 5.797700 7.127390 7.457064 8.540735 8.797026 9.297504 2.797138 2.553362 3.116656 3.107065 2.546355 1.794918 0.000000 7.845619 4.394964 2.577435 2.114058 3.362201 2.618921 3.949170 2.542838 4.037624 1.097907 3.373995 3.964368 2.137559 3.994783 5.214799 5.265133 6.209941 6.255831 3.168698 4.844527 4.107314 2.291638 2.654114 4.656768 4.707605 0.000000 6.231665 3.880770 3.204446 2.130489 2.717629 3.353369 4.696709 3.975701 5.280798 1.107042 2.708654 2.718648 2.174550 2.786107 3.792221 3.897574 4.641087 4.710404 3.705554 5.370125 4.754034 3.842473 4.208547 6.002152 5.928515 1.788012 0.000000 6.538970 5.172324 2.483732 3.949396 1.025511 5.141307 5.590785 5.551734 6.368430 3.377481 4.063317 3.374142 2.043679 2.099533 4.521745 2.596866 4.751997 3.983037 6.031397 6.327879 4.884798 4.843946 6.280218 6.577982 7.382016 4.163140 3.660098 0.000000 2.945295 2.454543 6.517323 3.896582 4.671390 4.876633 5.445538 6.371228 6.829790 4.646828 2.593118 2.158472 5.273342 3.432936 1.093711 3.902344 2.181592 3.447563 4.806342 5.298456 5.463755 6.646689 6.941601 7.663063 7.262718 5.591060 4.293582 5.466984 0.000000 4.955992 5.785079 4.640156 5.214005 2.614822 6.635339 7.224977 7.394604 8.248897 4.720593 4.794016 3.453912 3.894115 2.179559 3.905964 1.096198 3.414409 2.163740 7.288683 7.743495 6.621896 6.878600 8.047317 8.630160 9.165356 5.674582 4.447120 2.384506 4.998483 0.000000 2.927577 6.082783 6.839428 6.343310 4.598625 7.764305 8.348888 8.865726 9.609038 6.198560 5.451178 3.951488 5.851493 3.459055 3.440518 2.176945 2.182932 1.093487 8.153408 8.583886 7.883675 8.599986 9.497677 10.156291 10.382582 7.242057 5.673959 4.682532 4.353381 2.499797 0.000000 0.7428101 0.2164319 0.1760707 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= 204 205 205 207 207 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9591 NPrTT= 48621 LenC2= 8547 LenP2D= 28044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.57D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1221.72325898491 -1221.43031654609 0.292942438814 -1221.89946414565 -0.469147599555 -1222.04783701359 -0.148372867945 -1222.09346126394 -0.045624250349 -1222.10348434899 -0.010023085046 -1222.10480211831 -0.001317769327 -1222.10503250747 -0.000230389151 -1222.10506014666 -0.000027639192 -1222.10506242401 -0.000002277354 -1222.10507670806 -0.000014284049 -1222.10507682692 -0.000000118864 -1222.10507705857 -0.000000231641 -1222.10507729566 -0.000000237097 -1222.10507738609 -0.000000090430 -1222.10507738737 -0.000000001281 -1222.10507738760 -0.000000000223 -1222.10507738764 -0.000000000041 -1222.10507738763 0.000000000002 -1222.10507739 19 1.218465565107e+03 -5.724049704965e+03 1.856559995293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33201881e-01 9.64846993e-01 -4.61315339e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036349419 -0.026049441 -0.006089468 0.009142877 -0.056221982 0.014228574 0.030653250 0.036252759 0.017723915 -0.019838069 -0.013395330 -0.007097006 -0.006087231 -0.008314968 0.004224862 -0.005879023 0.004431550 0.021644196 0.013058066 -0.031308044 0.000093793 0.027147408 0.003173496 -0.015644709 0.008353751 0.004575002 0.016264473 -0.014742594 -0.001972462 -0.006317192 -0.000591438 0.040393481 -0.016142200 0.004027876 0.001725165 -0.005466621 -0.011461972 -0.002076889 -0.020891366 -0.002452609 0.013686706 0.000532830 -0.003659713 -0.004892889 -0.002440674 -0.008460503 0.003261022 -0.000262114 0.028560947 0.009129577 0.000604356 -0.006462130 0.016008310 0.006779557 0.002834196 -0.003646320 -0.003555200 -0.005408530 -0.004331873 0.002142551 -0.004070334 0.003981896 -0.002400870 -0.007652683 0.001795787 -0.000214173 0.003123922 0.006534700 -0.004831404 0.005162714 0.000884410 0.004380133 0.001477275 -0.002863339 -0.003099824 0.003387236 0.001322880 0.002825490 -0.006281471 0.000814966 -0.005791185 0.002472371 0.004129177 0.005731354 0.004674765 -0.003033498 0.000813427 0.000575742 0.005301863 0.001304063 -0.005254674 0.000704288 0.000950432 0.056221982 0.013411622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1222.13152578702 -1222.13161091299 -0.000085125962 -1222.13161019898 0.000000714002 -1222.13165225859 -0.000042059610 -1222.13165096787 0.000001290728 -1222.13165272185 -0.000001753989 -1222.13165275420 -0.000000032349 -1222.13165277925 -0.000000025051 -1222.13165277983 -0.000000000579 -1222.13165277995 -0.000000000121 -1222.13165278000 -0.000000000048 -1222.13165278000 -0.000000000001 -1222.13165278 12 1.217202938259e+03 -5.655537127892e+03 1.823037062315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74384 1.22402 0.97467 1.01021 1.08963 0.92724 1.78970 1.79588 1.80188 0.22827 0.22781 0.22784 0.75791 0.83627 0.90732 0.70744 0.82824 0.96409 1.13252 0.85918 0.97087 0.87517 1.30435 1.02024 1.05014 0.45011 0.22827 0.38082 1.13254 0.85917 0.97644 0.85146 1.14430 1.06079 1.16711 0.33837 0.30007 0.39774 1.15922 0.83100 0.82173 0.71472 0.96855 0.96456 1.13805 0.08117 0.10438 0.38058 1.15915 0.83109 0.82507 0.74215 0.99660 1.05021 1.07331 0.12525 0.28545 0.32504 1.17442 0.81411 0.73724 0.55222 0.76887 0.88425 0.91789 -0.00074 0.09411 0.11000 1.17433 0.81423 0.73031 0.63139 0.84178 0.93911 0.86201 0.07790 0.28922 0.07927 1.17431 0.81421 0.72360 0.66779 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0.48844 0.18082 0.50438 0.19575 0.51288 0.24562 0.51061 0.22679 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 Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042242 -0.271660 -0.227986 -0.163957 -0.413313 -0.052382 -0.439560 -0.516321 -0.448801 -0.550064 0.167821 0.151989 0.126845 0.345787 -0.299533 -0.389919 -0.140352 -0.204693 0.267526 0.262777 0.212583 0.245772 0.234402 0.233219 0.217527 0.278242 0.281570 0.330740 0.299873 0.241507 0.262602 0.00000 -1.93162631e-02 9.81017265e-01 -3.13308061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0491 2.4935 -0.7963 2.6180 -109.4124 -122.8845 -108.7586 -16.8914 -6.0107 2.6100 4.2727 -9.1993 4.9266 -16.8914 -6.0107 2.6100 116.1329 28.4525 8.2492 -7.2470 18.3779 8.3674 38.7729 17.6958 3.8736 -11.7056 -5809.3730 -1726.7268 -333.6802 -314.2637 -161.9255 -240.4094 -28.6569 -103.0999 -50.5182 -1253.3311 -1032.4913 -307.1659 -3.5037 -65.9620 -38.8134 0 -1222.1316528 2.915E-9 3.104E-5 3.1766716,-6.8394694,3.6627978,-12.5583679,-4.4688355,1.9404496 C01 [X(C13H13Cl1N2O2)] -0.0193163 0.9810173 -0.3133081 @ -0.000044577 -0.000035594 -0.000004032 0.000015245 0.000057858 0.000005073 -0.000024936 -0.000042799 -0.000044133 0.000031156 -0.000050457 0.000025971 0.000079058 0.000063901 0.000018214 -0.000033650 0.000017465 -0.000038297 -0.000011262 0.000043108 -0.000015454 -0.000040245 0.000034933 0.000026787 -0.000002538 -0.000034947 -0.000011273 0.000026184 0.000063211 -0.000014248 -0.000011025 -0.000009616 -0.000001747 0.000007295 0.000022105 0.000037674 -0.000046380 -0.000012829 0.000063754 -0.000030811 -0.000080052 -0.000044559 -0.000020740 -0.000054725 -0.000017076 0.000015125 0.000029533 -0.000001702 0.000093668 0.000094724 0.000025579 -0.000037237 -0.000044822 -0.000008854 0.000015164 0.000004535 0.000020291 0.000008905 -0.000013103 0.000011086 0.000005425 -0.000009626 -0.000000162 0.000016123 -0.000018778 -0.000007656 0.000007329 -0.000007881 -0.000005554 -0.000004229 0.000001456 0.000001876 0.000000364 0.000011053 0.000014472 -0.000016527 -0.000005345 0.000000099 0.000009674 -0.000009566 -0.000010859 -0.000008058 -0.000018812 -0.000001350 -0.000006541 0.000014184 -0.000006101 0.000000268 -0.000007683 -0.000007573 0.000007770 -0.000001432 -0.000010246 251.60429999999985 AuxInfo=1/0/N:9,7,8,18,16,15,10,17,6,12,14,13,11,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7s8;s4;s2s4;s11;s3s5s10;s5s12;s12;s14;s1s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000178110 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60429999999985 0 1 AuxInfo=1/0/N:9,7,8,18,16,15,10,17,6,12,14,13,11,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7s8;s4;s2s4;s11;s3s5s10;s5s12;s12;s14;s1s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9161.inp" -scrdir="/scratch/" chk=000178110-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178110 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000188 0.000059 0.069664 0.024535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.898559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.1654573264 214 496 214 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60429999999985 AuxInfo=1/0/N:9,7,8,18,16,15,10,17,6,12,14,13,11,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7s8;s4;s2s4;s11;s3s5s10;s5s12;s12;s14;s1s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320540 0.000000 8.273211 5.484295 0.000000 6.472644 2.321004 3.429550 0.000000 6.062444 4.301712 2.322248 2.999464 0.000000 7.665151 2.750667 4.148157 1.484096 4.286632 0.000000 8.218303 3.041866 4.793115 2.621626 4.902058 1.565740 0.000000 9.073416 4.297292 3.885434 2.622328 4.841835 1.564562 2.193869 0.000000 9.624917 4.470575 4.969637 3.503867 5.735983 2.171904 1.568249 1.570590 0.000000 6.821725 3.656449 2.473093 1.474550 2.459285 2.569908 3.814466 3.029230 4.313857 0.000000 5.242642 1.274672 4.347418 1.387449 3.126794 2.457469 3.154502 3.865686 4.422561 2.495179 0.000000 4.123613 2.420347 4.415603 2.492639 2.522080 3.846635 4.536469 5.091400 5.783361 2.891964 1.512964 0.000000 7.068802 4.420180 1.262839 2.473094 1.396741 3.537362 4.348042 3.750469 4.856509 1.531360 3.213518 3.178697 0.000000 4.641595 3.696204 3.667997 3.099342 1.424459 4.531811 5.191660 5.467647 6.284103 2.920937 2.626734 1.430966 2.538529 0.000000 2.790215 2.809812 5.808301 3.691400 3.789542 4.908161 5.532124 6.291135 6.881543 4.181646 2.470267 1.421115 4.565776 2.453356 0.000000 4.095858 4.817068 4.677092 4.505462 2.422057 5.945452 6.561035 6.881734 7.690708 4.226267 3.893857 2.463170 3.698481 1.423165 2.809772 0.000000 1.819841 4.174165 6.461897 4.909744 4.243031 6.215963 6.817533 7.525992 8.164404 5.149352 3.778690 2.450619 5.270212 2.821768 1.399309 2.420111 0.000000 2.792351 5.026736 6.006214 5.262154 3.730177 6.675833 7.279143 7.802841 8.538549 5.192474 4.359170 2.858010 4.941093 2.467277 2.450121 1.404849 1.411037 0.000000 7.691234 2.768255 5.101508 2.116778 5.107486 1.107193 2.198327 2.220359 2.682649 3.187153 2.781932 4.221893 4.406237 5.135434 5.049824 6.503165 6.416803 7.063153 0.000000 8.111734 2.853628 5.797808 3.255533 5.617548 2.279049 1.098512 3.150067 2.309266 4.617024 3.400526 4.815553 5.235918 5.677382 5.576235 6.983239 6.890989 7.522931 2.477953 0.000000 8.035960 3.220106 4.328774 2.749166 4.337722 2.215989 1.104076 2.721082 2.227303 3.812062 3.158357 4.305266 3.951555 4.738549 5.383052 6.048163 6.550237 6.852524 3.087795 1.797761 0.000000 9.163835 4.728029 2.949880 2.771554 4.269647 2.227511 2.720556 1.104613 2.216576 2.787271 4.068105 5.061567 3.086263 5.143450 6.386107 6.511328 7.502827 7.578783 3.119636 3.798855 2.818557 0.000000 9.644515 5.000818 4.409401 3.277157 5.539278 2.293303 3.154631 1.102378 2.304373 3.425138 4.559545 5.754184 4.334823 6.148703 6.902964 7.541814 8.139513 8.441733 2.530009 3.977675 3.803596 1.801162 0.000000 10.373621 5.310575 5.096010 4.290123 6.092822 3.123862 2.292118 2.284734 1.100776 4.958448 5.210644 6.471618 5.214842 6.804068 7.633871 8.175388 8.855569 9.113808 3.762429 3.007863 2.526543 2.497200 2.984553 0.000000 10.148439 4.883734 5.962789 4.185932 6.689948 2.719709 2.231576 2.233900 1.103618 5.060079 5.027022 6.475662 5.797700 7.127390 7.457064 8.540735 8.797026 9.297504 2.797138 2.553361 3.116655 3.107065 2.546355 1.794918 0.000000 7.845619 4.394963 2.577435 2.114058 3.362202 2.618921 3.949170 2.542837 4.037623 1.097907 3.373995 3.964367 2.137559 3.994783 5.214800 5.265133 6.209941 6.255831 3.168697 4.844527 4.107315 2.291638 2.654113 4.656767 4.707605 0.000000 6.231665 3.880769 3.204446 2.130489 2.717630 3.353369 4.696709 3.975701 5.280798 1.107042 2.708654 2.718647 2.174550 2.786107 3.792221 3.897574 4.641087 4.710404 3.705554 5.370126 4.754034 3.842473 4.208546 6.002151 5.928515 1.788012 0.000000 6.538970 5.172324 2.483733 3.949396 1.025510 5.141307 5.590784 5.551734 6.368430 3.377481 4.063317 3.374142 2.043679 2.099533 4.521746 2.596866 4.751997 3.983037 6.031398 6.327880 4.884799 4.843946 6.280218 6.577982 7.382017 4.163141 3.660099 0.000000 2.945295 2.454543 6.517323 3.896582 4.671390 4.876633 5.445538 6.371228 6.829791 4.646828 2.593118 2.158472 5.273342 3.432936 1.093711 3.902344 2.181592 3.447563 4.806341 5.298456 5.463756 6.646689 6.941601 7.663063 7.262718 5.591059 4.293582 5.466984 0.000000 4.955992 5.785079 4.640156 5.214005 2.614822 6.635339 7.224977 7.394605 8.248897 4.720593 4.794016 3.453912 3.894115 2.179559 3.905965 1.096198 3.414409 2.163740 7.288683 7.743495 6.621896 6.878601 8.047317 8.630160 9.165356 5.674583 4.447121 2.384506 4.998483 0.000000 2.927577 6.082783 6.839428 6.343310 4.598624 7.764305 8.348888 8.865726 9.609038 6.198560 5.451178 3.951488 5.851493 3.459055 3.440517 2.176945 2.182931 1.093487 8.153408 8.583886 7.883675 8.599987 9.497677 10.156291 10.382582 7.242057 5.673959 4.682532 4.353381 2.499797 0.000000 C13H13ClN2O2 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 0 251.60429999999985 AuxInfo=1/0/N:9,7,8,18,16,15,10,17,6,12,14,13,11,1,5,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:31ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7s8;s4;s2s4;s11;s3s5s10;s5s12;s12;s14;s1s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7428100 0.2164319 0.1760707 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= 9591 NPrTT= 48621 LenC2= 8547 LenP2D= 28044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.57D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1221.76372442073 -1221.26988768060 0.493836740134 -1221.81987877171 -0.549991091107 -1222.08945058118 -0.269571809478 -1222.10505664538 -0.015606064193 -1222.12875602714 -0.023699381758 -1222.13096530701 -0.002209279874 -1222.13134979495 -0.000384487939 -1222.13141690580 -0.000067110848 -1222.13142696672 -0.000010060923 -1222.13142862655 -0.000001659830 -1222.13169845972 -0.000269833166 -1222.13169878415 -0.000000324434 -1222.13169842173 0.000000362423 -1222.13169889640 -0.000000474670 -1222.13169890982 -0.000000013428 -1222.13169891050 -0.000000000673 -1222.13169891081 -0.000000000316 -1222.13169891083 -0.000000000016 -1222.13169891082 0.000000000007 -1222.13169891 20 1.217202741026e+03 -5.655536815985e+03 1.823036918721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 4.89D+02 1.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 1.43D+02 1.82D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 6.02D-01 1.33D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 8.66D-04 3.34D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.20D-07 2.37D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.06D-11 3.05D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 2.19D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.536 -16.367 168.760 -5.180 -5.562 96.477 431.680 -66.320 361.409 -14.850 -13.993 161.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2254S 2017-09-14T04:32:58.000+02:00 -100.71244 -18.76257 -18.73884 -14.06398 -14.04935 -10.02818 -10.01001 -9.98899 -9.98134 -9.96423 -9.94999 -9.94761 -9.94320 -9.94201 -9.93537 -9.90590 -9.90001 -9.89538 -9.19142 -7.01729 -7.00342 -7.00303 -0.97757 -0.95508 -0.89113 -0.86877 -0.82337 -0.77556 -0.77264 -0.72066 -0.70062 -0.68167 -0.63444 -0.60026 -0.59496 -0.58412 -0.55784 -0.53329 -0.51079 -0.49993 -0.47577 -0.46787 -0.44959 -0.44678 -0.43652 -0.43298 -0.41220 -0.39171 -0.38790 -0.38357 -0.37596 -0.36774 -0.36167 -0.35771 -0.34598 -0.34287 -0.33535 -0.31936 -0.31518 -0.29907 -0.28719 -0.27938 -0.27796 -0.26969 -0.25697 -0.24056 -0.21990 -0.21449 -0.20539 -0.08980 -0.07590 -0.04121 -0.02521 -0.01159 0.04482 0.05855 0.06130 0.07436 0.08155 0.08493 0.09674 0.10547 0.12004 0.12703 0.12751 0.13388 0.13609 0.14282 0.15048 0.15933 0.16996 0.18107 0.18502 0.19450 0.19849 0.20179 0.21502 0.22492 0.23218 0.23872 0.24570 0.25396 0.25857 0.26797 0.27248 0.27862 0.28198 0.29054 0.29647 0.29935 0.31382 0.31944 0.32116 0.33075 0.34035 0.34137 0.35249 0.35373 0.35925 0.36590 0.37085 0.37507 0.38192 0.39731 0.39998 0.40967 0.41688 0.42574 0.43279 0.44043 0.44998 0.46604 0.47633 0.48047 0.48853 0.49762 0.49941 0.51619 0.52912 0.55639 0.57188 0.57820 0.58924 0.60294 0.61177 0.61768 0.63718 0.65453 0.68364 0.69000 0.70103 0.73999 0.74940 0.77183 0.77932 0.78594 0.80677 0.81505 0.85410 0.86008 0.88429 0.89365 0.90727 0.93554 0.94628 0.95514 0.97011 0.97835 0.99805 1.00438 1.02732 1.03869 1.06159 1.09731 1.10331 1.11664 1.12202 1.14753 1.15506 1.15786 1.17849 1.18563 1.20113 1.25767 1.29699 1.30322 1.39138 1.42136 1.44531 1.56922 1.65221 1.70994 5.86716 5.89866 5.90164 8.80725 22.25988 22.41208 22.48790 22.51104 22.54502 22.55797 22.58002 22.59318 22.60222 22.64765 22.67135 22.68048 22.75480 31.47306 31.51851 41.52670 41.56831 217.71022 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 Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042239 -0.271687 -0.228034 -0.163895 -0.413370 -0.052368 -0.439587 -0.516362 -0.448723 -0.550069 0.167727 0.152038 0.126976 0.345722 -0.299594 -0.389857 -0.140326 -0.204690 0.267536 0.262782 0.212599 0.245788 0.234402 0.233201 0.217515 0.278253 0.281527 0.330754 0.299880 0.241500 0.262601 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 Cl O O N N C C C C C C C C C C C C C -0.042239 -0.271687 -0.228034 -0.163895 -0.082617 0.215169 0.035795 -0.036172 0.001992 0.009712 0.167727 0.152038 0.126976 0.345722 0.000286 -0.148357 -0.140326 0.057910 0.00000 -3.37693722e-02 9.52044628e-01 3.91843572e-01 2.51535577e+02 -1.63667966e+01 1.68759889e+02 -5.18025950e+00 -5.56182805e+00 9.64768342e+01 -6.7278 0.0022 0.0022 0.0023 5.4869 10.9277 29.6246 50.5581 61.9341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2208 50.5474 61.9233 74.7614 116.5190 146.2961 156.2596 174.4696 178.7018 267.6287 276.5862 295.3874 320.3496 346.2521 361.4877 386.4796 405.7931 453.4066 478.2135 511.7469 532.1686 548.1588 571.0918 617.8104 660.2405 677.7988 696.9788 711.3248 757.3718 765.7239 786.4182 796.6305 819.4074 847.9318 884.2743 903.3475 914.4541 932.7528 937.1571 949.9900 950.9597 977.2921 1023.8473 1055.0048 1086.0806 1116.8913 1119.9250 1147.2346 1167.2786 1188.0611 1207.8145 1219.8340 1226.6289 1230.4405 1242.3292 1253.2022 1256.1274 1268.5926 1308.1064 1339.6680 1345.0212 1352.5258 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