Gaussian 09 GINC-KIMIK2028 CBGUSER 000267742 EM64L-G09RevD.01 2-Mar-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 309.6237999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,14,17,15,11,13,10,12,16,1,9,8,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1/rA:32ClOO1O1NNNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;;;s5s8;s6s10;s3s5s6;s1s9s11;s2;s14;s2s4s7;s8s9;s15;s15;s18;s19;s20s21;s6;s7;s14;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20633.inp" -scrdir="/scratch/" chk=000267742.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 000267742 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 14 14 14 15 15 17 18 18 19 19 20 20 21 21 22 13 14 16 12 16 7 10 12 11 12 23 16 24 10 17 13 17 11 13 15 25 26 18 19 27 20 28 21 29 22 30 22 31 32 1.705 1.4727 1.3685 1.1956 1.2085 1.3919 1.4319 1.4844 1.4078 1.4321 1.0127 1.4377 1.0385 1.3468 1.3754 1.3622 1.3619 1.448 1.3978 1.4995 1.1073 1.1065 1.4022 1.4032 1.1043 1.3979 1.089 1.3967 1.0941 1.3986 1.0888 1.3991 1.0891 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 10 11 11 12 5 5 16 10 13 5 5 8 6 6 10 3 3 5 1 1 9 2 2 2 15 15 25 14 14 18 2 2 4 8 8 9 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 10 12 12 12 23 23 16 24 24 17 17 8 11 11 10 13 13 5 6 6 9 11 11 15 25 26 25 26 26 18 19 19 4 7 7 9 27 27 20 28 28 21 29 29 22 30 30 22 31 31 21 32 32 116.6208 123.6751 119.0592 108.0757 110.0537 123.8052 124.5682 117.5245 111.6792 116.8544 114.6457 118.6298 129.1335 107.1073 123.6685 108.544 134.842 116.6125 127.4943 126.744 105.2928 118.8463 120.6873 120.4662 109.4104 100.212 109.0266 113.97 113.086 110.2942 120.2018 119.871 119.927 126.4473 106.9393 126.3774 125.9732 116.7626 117.2641 119.8966 120.2752 119.8277 119.9429 119.7758 120.277 120.1231 119.8742 120.0025 120.097 119.859 120.0439 120.0103 119.995 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 10 10 12 12 7 7 12 12 7 7 10 10 12 12 23 23 11 11 23 23 5 5 24 24 17 17 10 10 17 17 13 13 5 5 8 8 6 6 10 10 2 2 25 25 26 26 14 14 19 19 14 14 18 18 15 15 28 28 15 15 29 29 18 18 30 30 19 19 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 16 16 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 10 10 17 17 13 13 17 17 11 11 11 11 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 25 26 4 7 16 24 16 24 8 11 8 11 3 6 3 6 10 13 10 13 3 5 3 5 2 4 2 4 5 11 9 27 1 11 8 27 6 13 6 13 1 9 1 9 18 19 18 19 18 19 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 32 -85.9837 153.9401 38.1604 1.8318 -172.8516 60.6491 -78.4032 -82.1726 138.775 28.9858 -154.4322 175.2303 -8.1877 -29.5721 157.9223 -177.6342 9.8603 3.0147 -177.4613 169.2586 -11.2174 179.5516 -7.8686 13.4352 -173.985 -163.0249 22.2869 -26.0744 159.2375 175.3982 -0.6759 0.2555 -179.8468 179.4452 -0.4368 0.2977 -179.5994 3.3543 -176.2682 -179.831 0.5464 0.674 -179.4462 -179.8307 0.0491 -95.4788 84.6542 15.7674 -164.0996 142.79 -37.077 -179.2345 1.0165 0.6325 -179.1165 179.324 -1.4258 -0.5434 178.7068 -0.2757 179.887 179.4744 -0.3629 0.0968 -179.9861 -179.1496 0.7675 -0.1713 179.9719 179.6658 -0.191 0.2609 -179.8822 -179.656 0.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 12246 NPrTT= 63326 LenC2= 10356 LenP2D= 32924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.00D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00671 0.00849 0.00929 0.01058 0.01263 0.01293 0.01401 0.01547 0.01621 0.01718 0.01802 0.02067 0.02086 0.02097 0.02104 0.02105 0.02112 0.02113 0.02119 0.02133 0.02157 0.02185 0.02325 0.04337 0.05193 0.06979 0.07211 0.07504 0.12079 0.14079 0.15230 0.15924 0.16000 0.16000 0.16002 0.16003 0.16006 0.16016 0.21382 0.22001 0.22006 0.22267 0.23300 0.23341 0.23579 0.23968 0.24444 0.24772 0.24813 0.24976 0.25007 0.25109 0.25338 0.25745 0.27366 0.30019 0.32897 0.33003 0.33118 0.33272 0.33631 0.34449 0.34918 0.34931 0.34939 0.34969 0.35629 0.37640 0.37862 0.39541 0.40401 0.41606 0.41685 0.41808 0.42884 0.44103 0.45322 0.45536 0.45740 0.45830 0.46796 0.48369 0.49505 0.49845 0.51713 0.54846 0.56063 0.91147 1.04156 RFO step: Lambda=-2.69831674D-07. 1 2 3 0.00173638 0.00000184 0.00000000 0.00000157 0.00000141 0.00000141 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 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 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 3.44256 2.85696 2.62720 2.35161 2.36304 2.59915 2.65226 2.74171 2.63377 2.67689 1.92584 2.64795 1.92880 2.54275 2.59312 2.54322 2.58072 2.70627 2.64224 2.85573 2.08018 2.08481 2.67975 2.68257 2.06349 2.66937 2.07325 2.66808 2.07093 2.67279 2.07040 2.67386 2.07027 2.07082 2.01551 2.19911 2.13956 1.93209 1.93994 2.20275 2.14009 2.08544 2.08440 2.11102 1.98436 2.06185 2.24839 1.85486 2.17978 1.88533 2.37865 2.01921 2.21909 2.25203 1.81192 2.08108 2.08397 2.11813 1.94825 1.78882 1.87239 1.95827 1.95663 1.93088 2.10007 2.10185 2.08126 2.22014 1.87901 2.18403 2.20302 2.04074 2.03942 2.10343 2.08707 2.09268 2.09883 2.08190 2.10240 2.09327 2.09442 2.09549 2.09758 2.09134 2.09426 2.09199 2.09514 2.09606 -1.57874 2.60525 0.57119 -0.04327 3.10368 1.50566 -1.70838 -1.45126 1.61788 0.15512 -3.00514 3.13055 -0.02970 -0.14228 3.01634 -3.12439 0.03423 0.00886 -3.13320 3.12055 -0.02151 3.13321 -0.02586 0.02026 -3.13881 3.08084 -0.05553 0.01283 -3.12354 3.12687 0.00712 -0.00569 3.13754 -3.14078 0.00168 0.00151 3.14147 0.01288 -3.12835 3.13675 -0.00448 0.00103 -3.14143 -3.14106 -0.00033 -1.62791 1.51768 0.36874 -2.76886 2.55401 -0.58358 -3.14021 0.00255 -0.00257 3.14019 -3.14114 -0.01143 0.00441 3.13412 0.00019 3.13892 3.14061 -0.00385 -0.00388 3.14061 -3.13345 0.01104 0.00038 3.14015 -3.13835 0.00142 0.00146 -3.13831 3.14015 0.00038 0.00003 0.00000 -0.00024 -0.00005 0.00001 0.00015 0.00002 0.00002 0.00004 -0.00001 0.00002 0.00005 0.00002 -0.00004 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00006 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00009 -0.00011 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00005 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00006 0.00000 0.00003 -0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00010 0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00006 0.00007 0.00000 0.00030 0.00050 -0.00007 0.00034 -0.00023 -0.00008 0.00005 0.00006 0.00019 0.00011 -0.00016 -0.00002 -0.00029 -0.00019 0.00003 -0.00009 0.00012 0.00001 0.00029 -0.00008 0.00020 -0.00043 -0.00014 0.00014 0.00043 0.00001 -0.00014 0.00029 -0.00019 0.00008 0.00001 -0.00023 0.00025 -0.00001 -0.00017 0.00012 -0.00004 -0.00019 -0.00011 0.00004 0.00012 -0.00020 -0.00014 -0.00019 -0.00013 -0.00027 -0.00022 0.00003 0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00007 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00011 -0.00006 -0.00036 0.00011 0.00013 0.00028 0.00009 0.00002 0.00016 -0.00016 0.00001 0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00010 -0.00002 -0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00021 0.00002 -0.00009 -0.00003 0.00002 0.00002 -0.00003 0.00009 -0.00045 0.00035 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00011 -0.00006 0.00004 -0.00012 0.00007 0.00005 -0.00011 0.00006 -0.00021 -0.00033 0.00010 0.00022 0.00016 0.00002 0.00010 -0.00013 0.00004 0.00000 0.00002 -0.00002 -0.00004 -0.00007 0.00012 -0.00004 -0.00001 0.00005 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00007 -0.00003 0.00006 -0.00084 -0.00064 -0.00213 -0.00239 -0.00142 -0.00168 0.00091 0.00055 0.00026 -0.00009 -0.00177 -0.00107 -0.00116 -0.00046 -0.00096 -0.00093 -0.00043 -0.00040 0.00159 0.00087 0.00108 0.00036 -0.00034 -0.00015 -0.00005 0.00015 -0.00078 -0.00037 0.00052 -0.00032 -0.00007 0.00040 -0.00055 0.00029 0.00063 0.00061 0.00029 0.00027 0.00018 -0.00030 0.00020 -0.00027 0.00238 0.00213 0.00197 0.00172 0.00229 0.00204 -0.00037 -0.00024 -0.00012 0.00001 0.00029 0.00003 0.00005 -0.00022 0.00010 0.00006 -0.00003 -0.00007 0.00005 -0.00004 0.00032 0.00022 -0.00001 -0.00014 0.00003 -0.00010 -0.00006 0.00006 0.00003 0.00016 0.00004 -0.00006 -0.00035 0.00006 0.00008 0.00026 0.00006 0.00006 0.00014 -0.00013 0.00002 0.00004 0.00003 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 -0.00007 -0.00002 -0.00004 0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00023 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00037 0.00023 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00005 -0.00006 0.00004 -0.00009 0.00004 0.00006 -0.00009 0.00004 -0.00014 -0.00033 0.00013 0.00016 0.00014 0.00000 0.00008 -0.00012 0.00004 0.00004 -0.00008 0.00004 -0.00005 -0.00004 0.00010 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00013 -0.00084 -0.00034 -0.00163 -0.00246 -0.00108 -0.00191 0.00082 0.00060 0.00032 0.00010 -0.00166 -0.00123 -0.00118 -0.00075 -0.00115 -0.00090 -0.00052 -0.00028 0.00159 0.00116 0.00100 0.00056 -0.00077 -0.00029 0.00009 0.00058 -0.00077 -0.00051 0.00081 -0.00051 0.00001 0.00041 -0.00078 0.00054 0.00062 0.00043 0.00041 0.00023 -0.00001 -0.00041 0.00024 -0.00016 0.00218 0.00199 0.00178 0.00159 0.00202 0.00182 -0.00033 -0.00022 -0.00014 -0.00002 0.00025 0.00005 0.00006 -0.00015 0.00011 0.00006 -0.00001 -0.00006 0.00005 -0.00003 0.00026 0.00019 0.00000 -0.00014 0.00005 -0.00010 -0.00008 0.00006 -0.00001 0.00014 3.44260 2.85690 2.62685 2.35167 2.36312 2.59942 2.65232 2.74177 2.63391 2.67676 1.92586 2.64799 1.92883 2.54273 2.59308 2.54327 2.58069 2.70626 2.64217 2.85572 2.08014 2.08484 2.67979 2.68255 2.06348 2.66934 2.07324 2.66811 2.07094 2.67284 2.07040 2.67387 2.07027 2.07082 2.01528 2.19911 2.13949 1.93209 1.93995 2.20275 2.14011 2.08553 2.08403 2.11125 1.98439 2.06186 2.24837 1.85484 2.17981 1.88533 2.37871 2.01915 2.21913 2.25194 1.81196 2.08114 2.08387 2.11817 1.94810 1.78849 1.87252 1.95843 1.95677 1.93088 2.10015 2.10172 2.08131 2.22017 1.87893 2.18407 2.20297 2.04070 2.03951 2.10339 2.08707 2.09272 2.09882 2.08194 2.10237 2.09328 2.09442 2.09548 2.09756 2.09134 2.09428 2.09201 2.09512 2.09606 -1.57878 2.60529 0.57132 -0.04411 3.10334 1.50403 -1.71084 -1.45234 1.61597 0.15594 -3.00453 3.13087 -0.02960 -0.14394 3.01511 -3.12557 0.03348 0.00771 -3.13411 3.12003 -0.02179 3.13480 -0.02470 0.02126 -3.13825 3.08007 -0.05582 0.01292 -3.12297 3.12610 0.00661 -0.00489 3.13703 -3.14076 0.00208 0.00073 -3.14118 0.01350 -3.12792 3.13716 -0.00426 0.00101 3.14135 -3.14082 -0.00049 -1.62573 1.51966 0.37052 -2.76727 2.55603 -0.58176 -3.14055 0.00233 -0.00271 3.14017 -3.14088 -0.01139 0.00447 3.13397 0.00030 3.13898 3.14060 -0.00390 -0.00383 3.14058 -3.13319 0.01123 0.00039 3.14001 -3.13830 0.00133 0.00138 -3.13824 3.14014 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000030 0.007555 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.360185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 14 14 14 15 15 17 18 18 19 19 20 20 21 21 22 13 14 16 12 16 7 10 12 11 12 23 16 24 10 17 13 17 11 13 15 25 26 18 19 27 20 28 21 29 22 30 22 31 32 1.8217 1.5118 1.3903 1.2444 1.2505 1.3754 1.4035 1.4509 1.3937 1.4166 1.0191 1.4012 1.0207 1.3456 1.3722 1.3458 1.3657 1.4321 1.3982 1.5112 1.1008 1.1032 1.4181 1.4196 1.092 1.4126 1.0971 1.4119 1.0959 1.4144 1.0956 1.4149 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 14 7 7 10 11 11 12 5 5 16 10 13 5 5 8 6 6 10 3 3 5 1 1 9 2 2 2 15 15 25 14 14 18 2 2 4 8 8 9 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 10 12 12 12 23 23 16 24 24 17 17 8 11 11 10 13 13 5 6 6 9 11 11 15 25 26 25 26 26 18 19 19 4 7 7 9 27 27 20 28 28 21 29 29 22 30 30 22 31 31 21 32 32 115.4805 125.9998 122.588 110.7005 111.1506 126.2082 122.6183 119.4871 119.4274 120.9525 113.6953 118.1354 128.823 106.2758 124.8921 108.0212 136.2868 115.6919 127.1446 129.0316 103.8156 119.2374 119.4025 121.3601 111.6262 102.4916 107.2803 112.2006 112.1065 110.6314 120.3251 120.4269 119.2477 127.2044 107.6594 125.1355 126.224 116.9259 116.85 120.5176 119.5806 119.9018 120.2539 119.2839 120.4587 119.9358 120.0012 120.0628 120.1826 119.8248 119.9923 119.8619 120.0425 120.0955 -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 = -0.0001|-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 = -0.0001|-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 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 16 16 16 14 14 10 10 12 12 7 7 12 12 7 7 10 10 12 12 23 23 11 11 23 23 5 5 24 24 17 17 10 10 17 17 13 13 5 5 8 8 6 6 10 10 2 2 25 25 26 26 14 14 19 19 14 14 18 18 15 15 28 28 15 15 29 29 18 18 30 30 19 19 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 16 16 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 10 10 17 17 13 13 17 17 11 11 11 11 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 25 26 4 7 16 24 16 24 8 11 8 11 3 6 3 6 10 13 10 13 3 5 3 5 2 4 2 4 5 11 9 27 1 11 8 27 6 13 6 13 1 9 1 9 18 19 18 19 18 19 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 -90.4551 149.2701 32.7266 -2.4794 177.8277 86.268 -97.883 -83.1511 92.6979 8.8876 -172.1816 179.3675 -1.7017 -8.152 172.8236 -179.0143 1.9613 0.5076 -179.5193 178.7945 -1.2325 179.5196 -1.4816 1.1607 -179.8404 176.5192 -3.1817 0.7351 -178.9658 179.1566 0.4079 -0.3261 179.7676 -179.9532 0.096 0.0864 -180.0072 0.7381 -179.2413 179.7225 -0.2568 0.0588 180.0095 -179.9697 -0.0189 -93.2727 86.9566 21.1271 -158.6437 146.3341 -33.4367 -179.9209 0.1462 -0.1474 179.9196 -179.9739 -0.6549 0.2529 179.5718 0.0109 179.8469 179.9436 -0.2203 -0.2225 179.9436 -179.5334 0.6327 0.0219 179.9175 -179.814 0.0815 0.0838 -179.8117 179.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6237999999998 AuxInfo=1/0/N:22,20,21,18,19,14,17,15,11,13,10,12,16,1,9,8,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1/rA:32ClOO1O1NNNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;;;s5s8;s6s10;s3s5s6;s1s9s11;s2;s14;s2s4s7;s8s9;s15;s15;s18;s19;s20s21;s6;s7;s14;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.977220 0.000000 5.632759 4.770841 0.000000 6.272676 2.301820 3.730410 0.000000 5.010338 3.532294 2.406939 2.841624 0.000000 3.294075 5.545564 2.351400 4.020816 2.318550 0.000000 6.306084 2.255277 2.951968 2.363994 1.391881 3.598014 0.000000 4.528342 4.337803 4.805811 3.778168 2.509670 3.607246 3.104999 0.000000 2.646459 6.543039 5.839305 5.342282 4.149278 3.770006 5.181248 2.438677 0.000000 4.015997 4.222324 3.519900 3.270654 1.431907 2.318481 2.489559 1.346792 2.739753 0.000000 2.700577 5.421569 3.481131 3.997595 2.316660 1.407829 3.614424 2.464317 2.395899 1.448007 0.000000 4.683308 4.485969 1.195608 3.286134 1.484377 1.432110 2.479465 3.679926 4.654773 2.360656 2.327146 0.000000 1.704964 6.467200 4.839017 4.998776 3.615890 2.590548 4.843667 2.823745 1.362249 2.421519 1.397761 3.711680 0.000000 8.859126 1.472736 5.834003 2.768130 4.812837 6.597034 3.634231 5.397565 7.439417 5.367715 6.466509 5.614191 7.415164 0.000000 8.859204 2.425983 6.780218 3.301752 5.378700 7.085960 4.384715 5.263383 7.165803 5.556471 6.675177 6.333704 7.384432 1.499530 0.000000 6.699111 1.368507 3.670425 1.208514 2.419468 4.229650 1.437695 3.513783 5.507435 3.111277 4.163556 3.251413 5.262577 2.418252 3.151694 0.000000 3.908956 5.592074 5.776175 4.789306 3.679679 4.102980 4.442755 1.375441 1.361868 2.291427 2.723525 4.590224 2.342700 6.513394 6.169830 4.742650 0.000000 9.883474 3.313430 7.940962 4.618592 6.362764 8.226301 5.313949 5.967713 7.945819 6.478270 7.704391 7.466038 8.337372 2.515973 1.402180 4.276089 6.818749 0.000000 8.080649 3.212380 6.788701 3.086907 5.368071 6.710758 4.679170 4.949552 6.469046 5.267731 6.192860 6.210286 6.718904 2.512652 1.403184 3.382960 5.621219 2.428622 0.000000 10.187095 4.526587 8.958063 5.510046 7.208239 8.943531 6.319388 6.356374 8.095219 7.070820 8.246787 8.356469 8.671327 3.798714 2.423672 5.304418 6.968775 1.397894 2.799020 0.000000 8.452293 4.452117 7.955443 4.309937 6.347824 7.574749 5.795403 5.412418 6.653837 5.982405 6.857774 7.257583 7.131451 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0.26954 0.08840 1.17432 0.81413 0.77226 0.27533 0.87501 0.82877 0.86591 0.16519 -0.06757 0.13755 1.17426 0.81411 0.75896 0.27355 0.88127 0.89014 0.84288 0.06642 -0.12657 0.10118 1.17444 0.81426 0.78862 0.14295 0.82066 0.86410 0.82140 0.16095 0.09312 0.13885 1.17424 0.81414 0.74863 0.58562 0.84678 0.89586 0.86872 0.06437 0.19247 0.13463 1.17439 0.81405 0.74500 0.71554 0.74135 0.94542 0.91683 0.09948 0.15687 0.20349 1.17434 0.81401 0.75854 0.34304 0.85671 0.90256 0.85383 0.04308 -0.20981 -0.01635 1.17446 0.81429 0.80537 0.12705 0.83546 0.81221 0.84563 0.04935 0.10425 0.09449 1.17446 0.81426 0.78157 0.48694 0.83412 0.85785 0.86308 0.18868 0.18183 0.17269 1.17438 0.81404 0.75535 0.53237 0.84343 0.94184 0.83928 0.15879 0.17766 0.16863 1.17437 0.81400 0.75512 0.55084 0.85795 0.91807 0.84901 0.20574 -0.00453 0.22752 1.17439 0.81413 0.75644 0.50836 0.85327 0.91879 0.85024 0.19635 -0.04234 0.19631 1.17438 0.81411 0.75634 0.51264 0.84082 0.94243 0.83895 0.10833 0.12298 0.12833 1.17440 0.81414 0.75749 0.51952 0.84126 0.93886 0.83685 0.12573 0.10365 0.12211 0.48421 0.17496 0.48024 0.17875 0.51276 0.25826 0.50879 0.24334 0.50765 0.23841 0.51925 0.24135 0.51173 0.21045 0.51909 0.24846 0.51873 0.24697 0.51887 0.24608 1.7870 0.2272 -0.8702 2.0006 -118.0338 -139.9203 -131.9128 -0.7992 -6.8320 6.9793 11.9218 -9.9647 -1.9571 -0.7992 -6.8320 6.9793 37.8618 -51.0827 -31.5564 86.2628 -37.6828 -10.6168 5.3301 -13.6001 -27.6673 -28.7712 -7859.7657 -2490.3735 -818.3104 338.9431 -185.0594 369.5815 310.8271 167.7171 234.4164 -1781.0550 -1426.4295 -530.2179 96.3673 81.4598 78.0398 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 0 309.6237999999998 AuxInfo=1/0/N:22,20,21,18,19,14,17,15,11,13,10,12,16,1,9,8,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1/rA:32ClOO1O1NNNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;;;s5s8;s6s10;s3s5s6;s1s9s11;s2;s14;s2s4s7;s8s9;s15;s15;s18;s19;s20s21;s6;s7;s14;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.417242 0.000000 5.743178 4.498998 0.000000 6.769508 2.366185 3.792859 0.000000 5.048228 3.550291 2.415351 2.804026 0.000000 3.358441 5.617675 2.403207 4.275065 2.256798 0.000000 6.391148 2.253485 2.951723 2.354558 1.375413 3.577551 0.000000 4.634006 4.738926 4.820149 3.902580 2.479576 3.582281 3.060777 0.000000 2.743152 7.004402 5.878532 5.657492 4.104947 3.756224 5.158458 2.441896 0.000000 4.094952 4.501920 3.548694 3.447024 1.403518 2.286561 2.476077 1.345564 2.723126 0.000000 2.788315 5.677612 3.527568 4.298688 2.268788 1.393730 3.603939 2.462932 2.392654 1.432098 0.000000 4.743428 4.426306 1.244417 3.436943 1.450850 1.416550 2.479169 3.661069 4.641123 2.348281 2.318152 0.000000 1.821726 6.828485 4.892229 5.348901 3.565143 2.591255 4.826055 2.812327 1.345817 2.396267 1.398213 3.705672 0.000000 9.452813 1.511837 5.617386 2.821421 4.839443 6.759022 3.656108 5.829116 8.020308 5.686155 6.813397 5.620356 7.898103 0.000000 9.851945 2.500675 6.758848 3.482809 5.532650 7.519342 4.407718 5.889884 8.087091 6.078274 7.307825 6.538514 8.207312 1.511189 0.000000 7.086915 1.390254 3.565869 1.250466 2.398445 4.351352 1.401235 3.728829 5.816361 3.308993 4.390048 3.275571 5.545939 2.454973 3.269379 0.000000 4.012241 6.067358 5.797967 5.004705 3.637776 4.079084 4.403261 1.372220 1.365660 2.275427 2.717475 4.569021 2.325860 7.071329 7.007351 5.016912 0.000000 10.975975 3.379725 7.849340 4.814111 6.552773 8.662088 5.334062 6.747990 9.036905 7.078363 8.394484 7.643829 9.264756 2.541372 1.418061 4.396748 7.853487 0.000000 9.339271 3.325629 7.027875 3.354127 5.598315 7.388888 4.731216 5.546641 7.510800 5.865790 7.015280 6.626279 7.737164 2.543945 1.419553 3.561706 6.474849 2.448078 0.000000 11.572576 4.615318 9.000884 5.767572 7.473929 9.560260 6.348582 7.239530 9.428954 7.786249 9.122289 8.664210 9.834882 3.841560 2.457767 5.465595 8.188851 1.412569 2.829027 0.000000 10.030863 4.573021 8.291810 4.616461 6.649896 8.421139 5.848128 6.131667 7.975013 6.699714 7.868627 7.778525 8.408434 3.840824 2.455233 4.816374 6.874353 2.823814 1.411887 2.448562 0.000000 11.135535 5.105239 9.198566 5.687183 7.517706 9.452853 6.572322 6.960158 8.936938 7.617434 8.885319 8.725101 9.442473 4.349672 2.838486 5.640961 7.735835 2.447418 2.450359 1.414381 1.414946 0.000000 3.190510 6.485754 2.751754 5.060879 3.238423 1.019108 4.514098 4.529306 4.311579 3.273779 2.158505 2.145119 3.009884 7.577124 8.403235 5.226575 4.866337 9.582224 8.257360 10.506411 9.311319 10.384773 0.000000 7.015925 2.390606 3.382829 3.256142 2.076782 4.208296 1.020676 3.546891 5.718638 3.107493 4.250758 3.074668 5.443825 3.900770 4.653216 2.115758 4.893508 5.349265 5.199204 6.388328 6.260232 6.791051 5.120028 0.000000 10.327368 2.053605 6.049028 3.771946 5.537626 7.469577 4.274001 6.709738 8.955318 6.513038 7.635327 6.227171 8.786532 1.100783 2.180026 3.249950 7.998532 2.682477 3.444160 4.081604 4.616202 4.872024 8.257589 4.311891 0.000000 9.200379 2.119827 5.367883 2.437798 4.862503 6.519118 3.879030 6.007312 8.000362 5.716048 6.678986 5.435881 7.768073 1.103233 2.180743 2.530310 7.188269 3.406996 2.729914 4.591921 4.112538 4.873785 7.250598 4.340758 1.812363 0.000000 4.841561 6.566890 6.813244 5.660527 4.557405 5.169318 5.130714 2.105328 2.098675 3.265100 3.809158 5.600285 3.299610 7.480420 7.203560 5.650873 1.091951 7.919940 6.591666 8.071392 6.769433 7.529160 5.955270 5.541361 8.416021 7.680747 0.000000 11.509575 3.468716 7.945254 5.309926 6.836030 8.995489 5.523718 7.273931 9.642194 7.511328 8.836181 7.868321 9.798090 2.745100 2.179580 4.703647 8.459869 1.097115 3.442024 2.178110 3.920929 3.441241 9.904256 5.366375 2.451948 3.720968 8.577966 0.000000 8.562471 3.365188 6.427854 2.640789 5.102667 6.672406 4.432185 5.156521 6.930370 5.333908 6.343029 6.001668 7.055450 2.743011 2.176690 3.202922 6.033188 3.438597 1.095890 3.924875 2.182448 3.446020 7.484093 5.087211 3.776165 2.538509 6.266184 4.343590 0.000000 12.504254 5.437733 9.877906 6.789291 8.347210 10.486959 7.180497 8.070253 10.287657 8.666555 10.035768 9.563146 10.739719 4.717927 3.449028 6.390249 9.007485 2.177931 3.924628 1.095607 3.442205 2.180222 11.447816 7.103777 4.775399 5.536588 8.826033 2.507325 5.020476 0.000000 9.859223 5.374310 8.706716 4.987367 7.000560 8.579280 6.381282 6.230052 7.803063 6.866876 7.930119 8.099162 8.313951 4.717674 3.446335 5.383785 6.779351 3.919353 2.175366 3.441577 1.095541 2.179921 9.433868 6.898226 5.574167 4.822322 6.600707 5.016468 2.512308 4.347993 0.000000 11.778004 6.166542 10.196108 6.667849 8.416419 10.312333 7.529240 7.620661 9.475041 8.395448 9.650423 9.660765 10.094435 5.445502 3.934316 6.655329 8.265083 3.440710 3.443035 2.180191 2.181269 1.095832 11.248764 7.738479 5.947853 5.949565 7.928625 4.346647 4.351977 2.511843 2.512086 0.000000 0.5192587 0.1183420 0.1025459 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= 235 235 235 235 235 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 63326 LenC2= 10079 LenP2D= 31863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.10D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1459.12835809615 -1458.82464879526 0.303709300889 -1459.42701631147 -0.602367516205 -1459.48391014171 -0.056893830246 -1459.51434311946 -0.030432977747 -1459.52049663561 -0.006153516145 -1459.52093848538 -0.000441849777 -1459.52098026852 -0.000041783133 -1459.52099206196 -0.000011793443 -1459.52094776985 0.000044292111 -1459.52094729877 0.000000471076 -1459.52094828346 -0.000000984689 -1459.52094839147 -0.000000108013 -1459.52094844655 -0.000000055071 -1459.52094844891 -0.000000002360 -1459.52094844901 -0.000000000103 -1459.52094844905 -0.000000000038 -1459.52094844899 0.000000000059 -1459.52094845 18 1.454439109422e+03 -7.101518618482e+03 2.349937269808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.03077599e-01 8.93735836e-02 -3.42358686e-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 17 8 8 8 7 7 7 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 -0.039089368 0.020598725 0.024007974 -0.008506181 -0.011597853 -0.013174641 0.001544296 -0.059332322 0.039757650 -0.012860999 0.037157511 0.047546767 -0.008942332 0.026157966 0.020547335 0.020692658 0.011226691 -0.017009559 0.008451097 0.005597180 -0.019346116 0.001944999 -0.006570230 0.000248826 0.001723262 0.000079052 -0.001647259 -0.013420913 0.001341050 0.005481566 0.008260373 -0.013670211 -0.002084197 -0.008012355 0.049705214 -0.043655517 0.037721955 -0.016812892 -0.025102374 0.008565390 -0.008943118 0.002240956 0.002212321 -0.009272826 0.006402558 -0.008710982 -0.041132130 -0.044430933 0.001315879 0.001467598 -0.000262358 0.002735029 -0.004334960 -0.002797768 -0.006775923 0.002886568 0.009114323 0.007196700 -0.000319792 -0.008345680 -0.003862083 0.008455069 0.003390524 0.004153908 0.009411898 -0.003311949 -0.004631869 -0.004337032 0.004838844 0.002198505 -0.002995490 0.013062460 0.003732536 0.005975339 0.003771277 -0.000010543 0.000856116 -0.001443023 -0.003866128 -0.004177804 0.005696229 0.001583004 -0.004886620 -0.001116105 0.000561986 -0.000571577 0.000562085 0.003422039 0.000238491 -0.003218640 -0.001330196 0.003784783 0.001730746 0.002003936 0.004015610 -0.001454002 0.059332322 0.016658992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1459.54501052079 -1459.54504956038 -0.000039039591 -1459.54504886432 0.000000696059 -1459.54504975724 -0.000000892921 -1459.54504979894 -0.000000041707 -1459.54504981071 -0.000000011765 -1459.54504981148 -0.000000000766 -1459.54504981157 -0.000000000098 -1459.54504981157 0.000000000003 -1459.54504981 9 1.453798521043e+03 -7.006989688348e+03 2.303083667443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730516 -18.817259 -18.777584 -18.768373 -14.120399 -14.089547 -14.089336 -14.041965 -14.040894 -10.068883 -10.068654 -10.030795 -10.023624 -10.005647 -9.994748 -9.968415 -9.924538 -9.916412 -9.915679 -9.914984 -9.913329 -9.911684 -9.209295 -7.035093 -7.021479 -7.020878 -1.040370 -1.018089 -0.972274 -0.951470 -0.942434 -0.923863 -0.868251 -0.811132 -0.796993 -0.785957 -0.738268 -0.714729 -0.682371 -0.664934 -0.644351 -0.627128 -0.621054 -0.577367 -0.555713 -0.545979 -0.541939 -0.536595 -0.522410 -0.498237 -0.492174 -0.468958 -0.460645 -0.441156 -0.432552 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80.089931 80.058932 80.072889 80.071052 80.063961 105.845133 105.847000 105.844125 561.946144 1.453798521043D+03 PT3463.300S Fri Mar 2 06:11:27 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O O N N N 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 0.069311 -0.251776 -0.134081 -0.226243 -0.221359 -0.427754 -0.345271 0.007986 0.062945 0.159109 0.323803 0.180658 -0.325461 -0.512415 0.480050 0.337417 -0.355474 -0.405771 -0.348068 -0.225941 -0.239311 -0.234003 0.340829 0.341013 0.228975 0.247872 0.253931 0.239403 0.277818 0.232455 0.234300 0.235052 0.00000 -14.08955 -14.08934 -14.04196 -14.04089 -10.06888 -10.06865 -10.03079 -10.02362 -10.00565 -9.99475 -9.96841 -9.92454 -9.91641 -9.91568 -9.91498 -9.91333 -9.91168 -9.20929 -7.03509 -7.02148 -7.02088 -1.04037 -1.01809 -0.97227 -0.95147 -0.94243 -0.92386 -0.86825 -0.81113 -0.79699 -0.78596 -0.73827 -0.71473 -0.68237 -0.66493 -0.64435 -0.62713 -0.62105 -0.57737 -0.55571 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-0.00087 0.00211 0.00079 0.00028 0.00004 0.01252 0.01173 0.00847 0.00039 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97506 1.00972 1.09580 0.91239 1.78557 1.80257 1.79884 0.22870 0.22723 0.22778 0.70359 0.92197 0.87165 0.63018 0.95291 0.88911 1.13240 0.85930 0.95061 0.89376 0.97750 1.22657 1.21176 0.18239 0.42692 0.41715 1.13254 0.85914 0.98009 0.84353 1.24120 1.03585 1.09987 0.40578 0.24069 0.34966 1.13252 0.85917 0.97470 0.85318 1.27384 1.05842 1.05101 0.43837 0.33637 0.28402 1.15912 0.83111 0.81873 0.70666 0.93546 1.02040 1.12954 0.15630 0.14330 0.30483 1.15909 0.83115 0.82266 0.74153 1.03214 0.99770 1.10459 0.23423 0.15198 0.33173 1.15904 0.83129 0.81727 0.71891 0.86951 1.16674 1.08609 0.10391 0.35305 0.26777 1.15976 0.83030 0.89192 0.73494 1.09726 0.90817 0.92211 0.26802 -0.04409 0.21080 1.15973 0.83037 0.88857 0.72190 0.96717 1.07875 0.89196 0.02552 0.22785 0.13520 1.17429 0.81414 0.77539 0.23689 0.88589 0.84374 0.85956 0.13491 -0.04455 0.13842 1.17422 0.81412 0.75999 0.25224 0.91147 0.87006 0.85094 -0.01051 -0.08881 0.12242 1.17445 0.81431 0.78718 0.13095 0.82233 0.86101 0.81387 0.18475 0.07985 0.14806 1.17434 0.81416 0.74042 0.63910 0.81131 0.89073 0.85269 0.02866 0.19226 0.15695 1.17442 0.81405 0.74415 0.72074 0.74472 0.95043 0.89362 0.08422 0.18449 0.17110 1.17439 0.81405 0.75796 0.36489 0.85265 0.90073 0.83794 0.00984 -0.20663 0.02129 1.17452 0.81436 0.80511 0.11208 0.82400 0.80607 0.83535 0.05610 0.11527 0.09050 1.17445 0.81424 0.78336 0.48137 0.83122 0.88794 0.84039 0.18914 0.16828 0.18342 1.17441 0.81406 0.75514 0.54579 0.84742 0.93626 0.82135 0.13417 0.19042 0.16727 1.17441 0.81403 0.75542 0.56396 0.86176 0.90923 0.83468 0.19972 0.01804 0.22804 1.17442 0.81416 0.75611 0.52079 0.85922 0.91017 0.83484 0.18698 -0.03599 0.20331 1.17442 0.81415 0.75648 0.52157 0.84264 0.93778 0.82325 0.08329 0.13910 0.13294 1.17444 0.81417 0.75751 0.53181 0.84809 0.92693 0.82244 0.13397 0.07560 0.14520 0.47982 0.17139 0.48192 0.16213 0.51473 0.25689 0.50844 0.24242 0.51242 0.22736 0.51572 0.25108 0.51174 0.21971 0.51578 0.25521 0.51552 0.25410 0.51561 0.25301 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 Cl O O O N N N 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 -0.000910 -0.278345 -0.188351 -0.261596 -0.205464 -0.406800 -0.373570 0.020814 0.072996 0.181311 0.343865 0.183241 -0.300619 -0.481927 0.472891 0.366630 -0.353803 -0.386304 -0.359294 -0.224012 -0.225615 -0.230158 0.348794 0.355958 0.228382 0.249146 0.260222 0.233201 0.268556 0.229005 0.230379 0.231377 0.00000 6.67268947e-01 -3.13070069e-01 -6.20092379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6960 -0.7957 -1.5761 2.4482 -118.6223 -136.7739 -133.4698 5.7099 -5.6889 5.2463 10.9997 -7.1519 -3.8478 5.7099 -5.6889 5.2463 122.3068 -33.8232 -31.1253 99.8859 -69.9529 -12.6830 18.0723 -16.6538 -30.6280 -16.8048 -10080.7683 -2123.6469 -721.7060 649.2848 -303.3874 414.3258 291.0890 161.2020 236.8971 -2106.0496 -1787.1904 -449.5724 66.4735 81.4117 102.4949 0 -1459.5450498 6.819E-9 5.039E-5 8.1779923,-5.3172282,-2.8607641,4.2451989,-4.2295588,3.9004967 C01 [X(C13H10Cl1N5O3)] 0.6672689 -0.3130701 -0.6200924 @ -0.000028922 -0.000017826 0.000020791 -0.000189812 0.000037138 -0.000002282 -0.000051023 0.000026083 -0.000033555 -0.000004703 -0.000020348 0.000026437 -0.000143395 0.000047563 -0.000032633 0.000017130 -0.000049328 0.000038234 0.000155734 -0.000068844 0.000013040 -0.000019646 0.000019214 0.000081418 0.000052018 -0.000004943 0.000041915 -0.000007347 0.000082718 -0.000036133 -0.000025698 -0.000002935 -0.000007459 0.000047001 -0.000051595 0.000022761 0.000047137 0.000011352 -0.000045405 0.000008616 0.000064943 0.000046223 0.000012592 -0.000007985 -0.000030635 0.000266184 -0.000007702 -0.000041805 -0.000048945 -0.000048017 -0.000121129 0.000014940 -0.000000370 -0.000026050 -0.000007844 -0.000026494 0.000039161 -0.000009863 -0.000021332 -0.000002211 -0.000001911 0.000023483 0.000007483 -0.000009180 0.000014335 -0.000011994 -0.000010467 0.000006260 0.000023976 -0.000035034 -0.000021889 -0.000013839 -0.000045697 0.000001949 -0.000005818 -0.000008968 -0.000003724 0.000020760 0.000020325 0.000005278 0.000032329 0.000001648 0.000000363 0.000002028 -0.000003493 0.000009483 -0.000002052 0.000003779 0.000002740 -0.000004888 -0.000001982 -0.000000968 0.000000570 0.000006826 0.000001399 0.000000762 309.6237999999998 AuxInfo=1/0/N:22,20,21,18,19,14,17,15,11,13,10,12,16,1,9,8,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1/rA:32ClOO1O1NNNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;;;s5s8;s6s10;s3s5s6;s1s9s11;s2;s14;s2s4s7;s8s9;s15;s15;s18;s19;s20s21;s6;s7;s14;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000267742 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H10ClN5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6237999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,14,17,15,11,13,10,12,16,1,9,8,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1/rA:32ClOO1O1NNNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;;;s5s8;s6s10;s3s5s6;s1s9s11;s2;s14;s2s4s7;s8s9;s15;s15;s18;s19;s20s21;s6;s7;s14;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21338.inp" -scrdir="/scratch/" chk=000267742-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 000267742 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 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| 0.000189 0.000055 0.083645 0.027384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.818146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.5625064848 248 580 248 82 82 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 32 32 32 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 0 309.6237999999998 AuxInfo=1/0/N:22,20,21,18,19,14,17,15,11,13,10,12,16,1,9,8,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1/rA:32ClOO1O1NNNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;;;s5s8;s6s10;s3s5s6;s1s9s11;s2;s14;s2s4s7;s8s9;s15;s15;s18;s19;s20s21;s6;s7;s14;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.417242 0.000000 5.743179 4.498998 0.000000 6.769508 2.366184 3.792859 0.000000 5.048228 3.550291 2.415351 2.804025 0.000000 3.358441 5.617675 2.403208 4.275065 2.256798 0.000000 6.391147 2.253485 2.951723 2.354558 1.375413 3.577551 0.000000 4.634006 4.738925 4.820150 3.902580 2.479576 3.582281 3.060777 0.000000 2.743151 7.004402 5.878532 5.657492 4.104947 3.756224 5.158457 2.441896 0.000000 4.094952 4.501920 3.548695 3.447024 1.403518 2.286561 2.476076 1.345564 2.723126 0.000000 2.788314 5.677613 3.527569 4.298689 2.268788 1.393730 3.603938 2.462932 2.392654 1.432097 0.000000 4.743427 4.426306 1.244418 3.436943 1.450850 1.416550 2.479169 3.661068 4.641122 2.348280 2.318151 0.000000 1.821726 6.828485 4.892229 5.348902 3.565143 2.591255 4.826055 2.812327 1.345816 2.396267 1.398213 3.705672 0.000000 9.452813 1.511837 5.617386 2.821421 4.839443 6.759023 3.656109 5.829116 8.020308 5.686155 6.813397 5.620356 7.898103 0.000000 9.851945 2.500674 6.758848 3.482808 5.532649 7.519343 4.407718 5.889883 8.087091 6.078274 7.307825 6.538514 8.207312 1.511189 0.000000 7.086915 1.390254 3.565870 1.250465 2.398445 4.351353 1.401236 3.728828 5.816361 3.308993 4.390048 3.275572 5.545939 2.454973 3.269378 0.000000 4.012241 6.067358 5.797967 5.004705 3.637776 4.079084 4.403261 1.372219 1.365661 2.275427 2.717475 4.569020 2.325860 7.071329 7.007350 5.016912 0.000000 10.975975 3.379726 7.849340 4.814110 6.552772 8.662088 5.334063 6.747989 9.036905 7.078363 8.394484 7.643829 9.264756 2.541372 1.418062 4.396748 7.853487 0.000000 9.339271 3.325628 7.027875 3.354126 5.598315 7.388888 4.731216 5.546640 7.510801 5.865790 7.015280 6.626279 7.737164 2.543945 1.419553 3.561705 6.474848 2.448078 0.000000 11.572575 4.615317 9.000883 5.767572 7.473928 9.560260 6.348582 7.239530 9.428954 7.786249 9.122289 8.664210 9.834882 3.841560 2.457767 5.465594 8.188850 1.412569 2.829027 0.000000 10.030863 4.573020 8.291809 4.616460 6.649896 8.421139 5.848128 6.131667 7.975013 6.699714 7.868627 7.778524 8.408433 3.840824 2.455233 4.816373 6.874352 2.823813 1.411887 2.448562 0.000000 11.135535 5.105240 9.198566 5.687183 7.517706 9.452854 6.572323 6.960159 8.936939 7.617435 8.885319 8.725101 9.442474 4.349672 2.838486 5.640961 7.735835 2.447418 2.450360 1.414381 1.414946 0.000000 3.190510 6.485754 2.751755 5.060880 3.238423 1.019108 4.514098 4.529306 4.311579 3.273779 2.158504 2.145119 3.009884 7.577125 8.403235 5.226576 4.866337 9.582225 8.257360 10.506411 9.311319 10.384774 0.000000 7.015924 2.390606 3.382829 3.256142 2.076782 4.208296 1.020675 3.546891 5.718638 3.107492 4.250758 3.074667 5.443825 3.900770 4.653215 2.115757 4.893507 5.349265 5.199204 6.388328 6.260231 6.791052 5.120028 0.000000 10.327368 2.053605 6.049028 3.771945 5.537625 7.469577 4.274002 6.709737 8.955317 6.513038 7.635327 6.227171 8.786532 1.100782 2.180026 3.249950 7.998531 2.682477 3.444159 4.081603 4.616202 4.872024 8.257589 4.311891 0.000000 9.200379 2.119827 5.367884 2.437798 4.862503 6.519119 3.879031 6.007312 8.000362 5.716049 6.678987 5.435882 7.768073 1.103233 2.180742 2.530310 7.188268 3.406996 2.729913 4.591921 4.112537 4.873784 7.250599 4.340758 1.812363 0.000000 4.841561 6.566890 6.813244 5.660527 4.557405 5.169318 5.130714 2.105328 2.098676 3.265100 3.809158 5.600284 3.299610 7.480420 7.203560 5.650873 1.091951 7.919939 6.591666 8.071392 6.769433 7.529160 5.955270 5.541361 8.416020 7.680747 0.000000 11.509575 3.468716 7.945254 5.309926 6.836030 8.995489 5.523718 7.273931 9.642194 7.511328 8.836181 7.868321 9.798091 2.745099 2.179580 4.703646 8.459869 1.097116 3.442024 2.178110 3.920929 3.441242 9.904257 5.366376 2.451948 3.720967 8.577966 0.000000 8.562472 3.365188 6.427854 2.640789 5.102667 6.672407 4.432185 5.156521 6.930371 5.333908 6.343029 6.001668 7.055451 2.743011 2.176690 3.202922 6.033188 3.438597 1.095890 3.924875 2.182448 3.446020 7.484094 5.087211 3.776164 2.538508 6.266184 4.343590 0.000000 12.504254 5.437733 9.877906 6.789290 8.347209 10.486959 7.180497 8.070252 10.287656 8.666555 10.035768 9.563146 10.739718 4.717926 3.449028 6.390248 9.007484 2.177930 3.924628 1.095606 3.442204 2.180222 11.447816 7.103777 4.775399 5.536586 8.826032 2.507325 5.020475 0.000000 9.859223 5.374310 8.706716 4.987367 7.000560 8.579280 6.381283 6.230052 7.803064 6.866876 7.930119 8.099162 8.313951 4.717674 3.446335 5.383785 6.779351 3.919353 2.175366 3.441577 1.095541 2.179920 9.433868 6.898226 5.574166 4.822321 6.600707 5.016468 2.512308 4.347992 0.000000 11.778004 6.166542 10.196108 6.667849 8.416419 10.312334 7.529240 7.620661 9.475042 8.395449 9.650424 9.660765 10.094436 5.445502 3.934317 6.655329 8.265083 3.440710 3.443035 2.180192 2.181269 1.095831 11.248765 7.738480 5.947853 5.949565 7.928625 4.346647 4.351977 2.511843 2.512086 0.000000 C13H10ClN5O3 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 0 309.6237999999998 AuxInfo=1/0/N:22,20,21,18,19,14,17,15,11,13,10,12,16,1,9,8,6,7,5,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,20.1,21.1/rA:32ClOO1O1NNNN2N2C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;;;s5s8;s6s10;s3s5s6;s1s9s11;s2;s14;s2s4s7;s8s9;s15;s15;s18;s19;s20s21;s6;s7;s14;s14;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5192588 0.1183420 0.1025459 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= 12246 NPrTT= 63326 LenC2= 10079 LenP2D= 31863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.10D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1459.15014780571 -1458.70565976152 0.444488044188 -1459.45119773947 -0.745537977949 -1459.51125395514 -0.060056215668 -1459.53825511803 -0.027001162893 -1459.54447046615 -0.006215348121 -1459.54488063623 -0.000410170074 -1459.54493219516 -0.000051558929 -1459.54494862488 -0.000016429730 -1459.54503481730 -0.000086192411 -1459.54503319205 0.000001625243 -1459.54503577688 -0.000002584823 -1459.54503581443 -0.000000037550 -1459.54503589520 -0.000000080772 -1459.54503590065 -0.000000005452 -1459.54503590091 -0.000000000256 -1459.54503590095 -0.000000000039 -1459.54503590097 -0.000000000024 -1459.54503590 18 1.453798853455e+03 -7.006990089776e+03 2.303083693935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407943. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 5.27D+02 9.11D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 1.74D+02 3.12D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 1.42D+00 1.26D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 2.53D-03 6.21D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 7.08D-07 6.10D-05. 23 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 1.02D-10 9.12D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.45D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.367 -0.988 214.391 37.599 2.149 119.912 394.300 -9.182 468.739 107.717 1.251 242.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2562S Fri Mar 2 06:22:16 2018 -100.73052 -18.81725 -18.77758 -18.76838 -14.12040 -14.08955 -14.08933 -14.04195 -14.04089 -10.06888 -10.06865 -10.03079 -10.02362 -10.00564 -9.99475 -9.96841 -9.92452 -9.91641 -9.91568 -9.91498 -9.91333 -9.91168 -9.20930 -7.03509 -7.02148 -7.02088 -1.04037 -1.01809 -0.97227 -0.95147 -0.94244 -0.92386 -0.86825 -0.81113 -0.79699 -0.78596 -0.73827 -0.71473 -0.68237 -0.66493 -0.64435 -0.62713 -0.62105 -0.57737 -0.55571 -0.54598 -0.54194 -0.53659 -0.52241 -0.49823 -0.49218 -0.46896 -0.46064 -0.44116 -0.43255 -0.42489 -0.41027 -0.40889 -0.40482 -0.40325 -0.39567 -0.38310 -0.37695 -0.37353 -0.35867 -0.33653 -0.32942 -0.32159 -0.31989 -0.30738 -0.30410 -0.29776 -0.28312 -0.27196 -0.27022 -0.26625 -0.25718 -0.25158 -0.23786 -0.23453 -0.23377 -0.23219 -0.09560 -0.08249 -0.05822 -0.04568 -0.04287 -0.03009 -0.02858 0.02197 0.04155 0.05264 0.05977 0.07741 0.08812 0.09336 0.10117 0.10703 0.11152 0.12417 0.13055 0.13306 0.13845 0.14775 0.14895 0.15370 0.15975 0.17039 0.17713 0.18216 0.19839 0.20646 0.21569 0.21705 0.22108 0.23326 0.23957 0.25103 0.25581 0.25838 0.26292 0.26951 0.27668 0.27929 0.28490 0.29266 0.29707 0.30757 0.31477 0.31716 0.32633 0.33453 0.33654 0.34874 0.35258 0.35391 0.35894 0.36267 0.37279 0.37839 0.38239 0.38851 0.39154 0.39499 0.40054 0.41547 0.41822 0.43474 0.45097 0.46057 0.46371 0.47117 0.47413 0.48713 0.49539 0.50882 0.51704 0.52939 0.53550 0.54918 0.55661 0.56935 0.57194 0.58862 0.60418 0.61310 0.61760 0.62107 0.63253 0.63490 0.64389 0.65644 0.67110 0.68560 0.69464 0.70163 0.71231 0.72102 0.73381 0.76156 0.77170 0.78172 0.79045 0.79583 0.81085 0.81840 0.82835 0.83654 0.84374 0.86149 0.87262 0.89578 0.90580 0.90949 0.93128 0.94899 0.95088 0.95783 0.98588 1.00101 1.01465 1.02881 1.07582 1.10343 1.10785 1.11068 1.13198 1.16923 1.17159 1.20174 1.24110 1.28175 1.31479 1.35957 1.36415 1.38928 1.46111 1.46626 1.49819 1.62578 1.69132 1.72646 5.85221 5.87562 5.88726 8.80298 22.26827 22.29858 22.35019 22.37820 22.44991 22.51140 22.51483 22.54549 22.58513 22.64208 22.64553 22.66482 22.76713 31.39643 31.45593 31.46903 31.48035 31.51107 41.50132 41.50631 41.53188 217.70577 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 Cl O O O N N N 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 -0.000929 -0.278341 -0.188403 -0.261657 -0.205567 -0.406820 -0.373614 0.020827 0.073065 0.181336 0.344005 0.183386 -0.300696 -0.482093 0.472991 0.366794 -0.353910 -0.386234 -0.359366 -0.224008 -0.225601 -0.230156 0.348794 0.355953 0.228414 0.249141 0.260230 0.233192 0.268531 0.228998 0.230358 0.231381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N N N N N C C C C C C C C C C C C C -0.000929 -0.278341 -0.188403 -0.261657 -0.205567 -0.058026 -0.017660 0.020827 0.073065 0.181336 0.344005 0.183386 -0.300696 -0.004538 0.472991 0.366794 -0.093680 -0.153042 -0.090835 0.004989 0.004756 0.001225 0.00000 -7.12271162e-01 4.43833136e-02 -6.46894458e-01 2.38367050e+02 -9.88220594e-01 2.14390872e+02 3.75989183e+01 2.14938108e+00 1.19912270e+02 0.0008 0.0011 0.0013 0.5306 2.7943 5.3902 16.5892 19.4442 27.3691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5464 19.0824 27.3591 43.5108 51.0519 80.0272 108.0179 141.6165 150.9115 166.6438 198.3956 213.8962 240.8729 306.5580 313.6422 323.1139 350.6577 371.8377 383.5147 404.6403 428.8613 463.6057 494.1344 524.5238 535.2942 581.0016 585.6659 605.1539 612.8964 617.4382 640.3245 656.2533 691.5526 704.3576 709.6567 732.1029 763.5926 773.2067 809.8326 816.3640 838.3898 858.4366 885.5855 908.0764 934.8746 955.8992 982.3815 988.0013 991.9682 993.8304 1002.0664 1027.4718 1092.5989 1103.8400 1144.6920 1164.0193 1174.4493 1190.7506 1198.5998 1223.9841 1238.6173 1246.3641 1300.0077 1310.3653 1331.8984 1348.9783 1369.3360 1386.4386 1395.2019 1442.9690 1455.0388 1462.6134 1465.8458 1485.5354 1536.9536 1594.8932 1606.4433 1615.2042 1669.1375 1728.0813 3041.0005 3116.8935 3121.1873 3129.7937 3141.2492 3152.2527 3166.4144 3193.5463 3564.2625 3598.4605 7.2415 6.5128 5.4439 6.3615 6.9542 10.3530 8.1533 9.8343 6.5905 13.3947 7.7667 9.3269 8.0206 5.6310 5.4129 4.3049 4.0929 15.6051 4.6349 2.8106 5.2888 1.2457 4.6423 10.7783 6.2112 5.6342 1.1280 5.8448 6.1019 6.1969 6.2087 6.5103 9.5131 1.9348 9.2818 4.4092 2.7550 9.1550 7.8036 3.5150 8.1380 1.2503 7.7524 1.4304 1.4924 2.7040 1.5448 2.7985 4.6231 7.1721 1.3377 2.2185 1.5233 6.4721 5.6269 5.0001 1.0550 1.1668 3.7310 2.8223 1.1592 6.2729 4.5397 1.5513 1.2560 1.2389 7.1718 8.0799 1.5798 2.1832 1.6122 1.3038 5.1558 2.3003 9.6845 6.0736 10.4095 6.0518 9.8546 10.3984 1.0590 1.1064 1.0881 1.0873 1.0919 1.0965 1.1016 1.0932 1.0795 1.0812 0.0012 0.0014 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