Gaussian 09 GINC-KIMIK2030 CBGUSER 000251748 EM64L-G09RevD.01 8-Feb-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 293.4305609999999 0 1 AuxInfo=1/0/N:14,15,16,11,12,9,10,13,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(9,10)/CRV:14.1,16.4/rA:32ClClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7s9;s8;s8;s5;s1s11;s2s12;s3s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11525.inp" -scrdir="/scratch/" chk=000251748.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 000251748 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 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 4 5 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 14 15 16 5 6 7 8 13 9 10 11 12 10 17 18 19 20 14 21 22 15 23 24 16 25 26 27 28 29 30 31 32 1.7893 1.792 1.789 1.6596 1.4813 1.7591 1.7492 1.4486 1.4981 1.497 1.4823 1.4931 1.5123 1.0964 1.0981 1.0979 1.096 1.5351 1.1191 1.1181 1.5336 1.1209 1.115 1.5224 1.1108 1.1071 1.1076 1.1056 1.1068 1.1054 1.1058 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 4 4 11 7 7 10 10 17 7 7 9 9 19 8 8 8 14 14 21 8 8 8 15 15 23 5 5 5 16 16 25 1 1 1 11 11 27 2 2 2 12 12 29 3 3 3 13 13 31 4 4 4 4 4 4 5 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 8 7 8 8 13 9 10 11 12 12 17 18 17 18 18 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 110.2629 105.2022 102.8781 116.4686 115.9132 104.7545 118.1433 117.7307 119.2128 119.5985 112.569 115.4606 114.7705 121.6692 120.2198 120.7475 111.0773 114.49 122.1496 120.3998 121.0037 110.6511 114.3804 109.0504 107.8764 109.5779 109.9075 105.6752 107.3357 113.3305 111.1927 109.925 109.8633 105.1944 104.0602 105.7938 113.3189 111.2944 112.9482 109.1511 108.035 107.2134 107.8222 112.5039 112.772 108.2491 107.9795 107.6557 107.9802 112.4256 112.0193 108.5951 110.4801 107.5847 107.628 112.2543 110.1772 108.5644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 4 4 12 12 12 4 4 4 11 11 11 17 17 18 18 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 10440 NPrTT= 49208 LenC2= 9080 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.61D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00310 0.00322 0.00370 0.00409 0.00470 0.00540 0.00674 0.00732 0.01636 0.02246 0.03542 0.03722 0.04031 0.04330 0.04406 0.04915 0.05383 0.05409 0.05416 0.05451 0.05618 0.05677 0.05747 0.05789 0.05927 0.06197 0.08422 0.09031 0.09287 0.10954 0.11119 0.11560 0.11680 0.12077 0.12581 0.12623 0.13437 0.13688 0.15703 0.15819 0.15950 0.16062 0.16088 0.16210 0.16516 0.17436 0.17870 0.18063 0.21508 0.22026 0.22260 0.22331 0.22507 0.22984 0.24613 0.25090 0.25361 0.26820 0.26869 0.27060 0.27419 0.28537 0.29049 0.29317 0.30241 0.30714 0.31460 0.31626 0.31755 0.31854 0.32088 0.32239 0.32452 0.32558 0.32917 0.32948 0.33001 0.33073 0.33094 0.33366 0.33621 0.33909 0.33945 0.34100 0.34168 0.34523 0.35398 0.39876 0.69905 RFO step: Lambda=-2.23596479D-08. 1 2 3 0.00249197 0.00000257 0.00000000 0.00000135 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.57438 3.57001 3.56547 3.30935 3.00904 3.36371 3.29050 2.78820 2.87404 2.86753 2.79634 2.80231 2.86465 2.06691 2.07299 2.06561 2.07111 2.90480 2.08233 2.09154 2.90724 2.08588 2.08794 2.87059 2.09925 2.09097 2.07599 2.07883 2.07876 2.08060 2.08086 2.07752 1.90494 1.75930 1.92312 2.11541 1.96875 1.77667 2.12249 2.06401 2.06004 2.15931 2.05269 2.06875 1.99183 2.04850 2.09292 2.04680 2.02747 1.98566 2.05633 2.10015 2.05514 2.01464 1.92700 1.92868 1.91135 1.89656 1.91571 1.88399 1.93076 1.90972 1.90124 1.91645 1.91974 1.88526 1.87672 1.89890 1.94632 1.89588 1.93710 1.90778 1.90168 1.85200 1.84621 1.94746 1.96850 1.94093 1.90746 1.85083 1.84339 1.95403 1.96408 1.93691 1.94543 1.84232 1.84663 1.94234 1.94263 1.93993 3.12223 0.87689 -0.99009 2.44326 1.24037 0.34204 -0.86085 -1.85900 -3.06190 1.35298 -1.71228 -2.79656 0.42137 -0.50238 2.71554 -2.69859 1.53431 -0.57125 2.45035 -0.00858 -2.43158 0.00705 1.72712 -0.37158 -2.44475 -1.49146 2.69303 0.61985 1.52476 -0.58883 -2.64626 -1.54458 2.62502 0.56759 0.00920 -2.61676 2.63322 0.00726 3.05396 -1.19007 1.00946 -1.11136 0.92780 3.12732 0.94524 2.98440 -1.09926 3.04207 -1.19589 0.99999 -1.13152 0.91371 3.10959 0.94091 2.98613 -1.10117 1.30129 -2.93028 -0.75592 -2.92964 -0.87803 1.29633 -0.83177 1.21984 -2.88898 0.00001 0.00002 0.00001 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0.00008 0.00016 0.00002 -0.00004 0.00003 -0.00023 -0.00026 -0.00021 -0.00034 -0.00037 -0.00032 -0.00030 -0.00033 -0.00028 0.00019 0.00019 0.00014 0.00008 0.00008 0.00003 0.00000 0.00000 -0.00005 3.57445 3.57013 3.56553 3.30891 3.00901 3.36396 3.29048 2.78812 2.87416 2.86769 2.79628 2.80229 2.86462 2.06690 2.07298 2.06561 2.07110 2.90480 2.08234 2.09153 2.90723 2.08587 2.08796 2.87058 2.09924 2.09097 2.07597 2.07883 2.07875 2.08059 2.08086 2.07751 1.90510 1.75940 1.92308 2.11530 1.96864 1.77668 2.12312 2.06362 2.05974 2.15920 2.05286 2.06869 1.99166 2.04843 2.09293 2.04685 2.02754 1.98556 2.05630 2.10016 2.05524 2.01462 1.92702 1.92878 1.91129 1.89659 1.91573 1.88387 1.93074 1.90965 1.90129 1.91643 1.91978 1.88528 1.87690 1.89880 1.94636 1.89572 1.93713 1.90778 1.90167 1.85197 1.84622 1.94742 1.96846 1.94104 1.90748 1.85079 1.84335 1.95405 1.96411 1.93691 1.94554 1.84233 1.84660 1.94223 1.94266 1.93993 3.11971 0.87436 -0.99266 2.44374 1.24117 0.34229 -0.86027 -1.85854 -3.06110 1.35141 -1.71385 -2.79803 0.41989 -0.50406 2.71386 -2.69655 1.53649 -0.56902 2.45047 -0.00826 -2.43189 0.00653 1.72614 -0.37266 -2.44571 -1.49242 2.69195 0.61891 1.52541 -0.58809 -2.64553 -1.54392 2.62576 0.56832 0.00912 -2.61704 2.63342 0.00726 3.05395 -1.19014 1.00945 -1.11121 0.92788 3.12748 0.94527 2.98436 -1.09923 3.04184 -1.19614 0.99978 -1.13186 0.91334 3.10927 0.94060 2.98580 -1.10145 1.30148 -2.93009 -0.75578 -2.92956 -0.87794 1.29636 -0.83177 1.21985 -2.88903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.009811 0.002492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.411866e-08 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 1 2 3 4 4 4 4 5 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 14 15 16 5 6 7 8 13 9 10 11 12 10 17 18 19 20 14 21 22 15 23 24 16 25 26 27 28 29 30 31 32 1.8915 1.8892 1.8868 1.7512 1.5923 1.78 1.7413 1.4755 1.5209 1.5174 1.4798 1.4829 1.5159 1.0938 1.097 1.0931 1.096 1.5372 1.1019 1.1068 1.5384 1.1038 1.1049 1.519 1.1109 1.1065 1.0986 1.1001 1.1 1.101 1.1011 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 7 4 4 4 4 4 11 7 7 10 10 17 7 7 9 9 19 8 8 8 14 14 21 8 8 8 15 15 23 5 5 5 16 16 25 1 1 1 11 11 27 2 2 2 12 12 29 3 3 3 13 13 31 4 4 4 4 4 4 5 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 8 7 8 8 13 9 10 11 12 12 17 18 17 18 18 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 109.1449 100.8006 110.1867 121.2042 112.8008 101.7957 121.61 118.2592 118.0318 123.7191 117.6104 118.5305 114.1235 117.3702 119.9156 117.2731 116.1655 113.7699 117.8192 120.33 117.7507 115.4301 110.4088 110.5051 109.5121 108.6651 109.7618 107.9449 110.6246 109.4191 108.9333 109.8042 109.9929 108.0176 107.5279 108.7991 111.5159 108.626 110.9878 109.3078 108.9581 106.1117 105.78 111.5812 112.787 111.2073 109.2896 106.0445 105.6185 111.9578 112.5333 110.9767 111.4652 105.5574 105.8044 111.2881 111.3044 111.1496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 4 4 12 12 12 4 4 4 11 11 11 17 17 18 18 8 8 8 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 25 25 25 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 13 9 10 9 10 9 10 11 12 11 12 11 12 16 25 26 17 18 19 20 14 21 22 14 21 22 15 23 24 15 23 24 19 20 19 20 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 3 31 32 3 31 32 3 31 178.8903 50.2419 -56.728 139.9888 71.068 19.5977 -49.3231 -106.5129 -175.4337 77.5201 -98.1065 -160.2309 24.1425 -28.7845 155.5889 -154.618 87.9092 -32.7304 140.3946 -0.4918 -139.3191 0.4037 98.9565 -21.2898 -140.074 -85.4546 154.2991 35.5149 87.3622 -33.7373 -151.6193 -88.4978 150.4028 32.5208 0.5272 -149.9292 150.8723 0.4159 174.9791 -68.1858 57.8376 -63.6761 53.159 179.1824 54.1585 170.9935 -62.983 174.298 -68.5192 57.2954 -64.8311 52.3517 178.1663 53.91 171.0928 -63.0925 74.5584 -167.8925 -43.311 -167.8563 -50.3072 74.2744 -47.6572 69.8919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.4305609999999 AuxInfo=1/0/N:14,15,16,11,12,9,10,13,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(9,10)/CRV:14.1,16.4/rA:32ClClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7s9;s8;s8;s5;s1s11;s2s12;s3s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835281 0.000000 7.950916 8.311749 0.000000 5.090157 5.071003 4.419927 0.000000 6.409889 5.213955 3.405147 1.659557 0.000000 5.767350 5.150524 5.495495 1.481278 2.578963 0.000000 4.721427 6.646003 3.916003 1.759102 2.716546 2.758877 0.000000 4.060135 4.019700 5.317700 1.749207 2.666053 2.741997 2.778753 0.000000 5.324854 7.740159 4.674079 2.791282 3.812383 3.120132 1.498101 4.033685 0.000000 6.053524 7.835302 3.186333 2.811759 3.147449 3.548170 1.497017 4.141388 1.512276 0.000000 2.694258 4.947635 5.815742 2.796151 3.853400 3.822326 2.986937 1.482343 4.166634 4.436701 0.000000 4.649485 2.694331 6.543538 2.700733 3.471807 3.035232 4.095350 1.493130 5.163583 5.420255 2.515901 0.000000 6.483842 5.604259 2.724784 2.668395 1.448577 3.905316 3.186969 3.036415 4.501254 3.544342 3.904434 4.034734 0.000000 1.789334 5.682961 6.827803 3.398631 4.838275 3.983403 3.330658 2.536236 4.018719 4.777707 1.535091 3.190689 5.174516 0.000000 5.852213 1.791958 6.576343 3.515068 3.577668 3.963186 5.018318 2.438400 6.235171 6.176682 3.538532 1.533552 3.867472 4.553256 0.000000 7.848695 6.844005 1.789043 3.811937 2.342593 4.849054 4.059191 4.518290 5.112539 3.842326 5.357076 5.475395 1.522439 6.560059 5.195983 0.000000 4.995476 8.429895 5.355304 3.666375 4.788750 4.022542 2.196090 4.614807 1.096410 2.271161 4.404848 5.772264 5.328007 3.990506 6.950456 5.974168 0.000000 5.860163 7.716007 5.335818 2.959350 4.040732 2.733921 2.275375 4.364310 1.098056 2.278300 4.711563 5.244718 5.010956 4.417981 6.357572 5.596281 1.809355 0.000000 6.266099 8.576534 2.902011 3.690946 3.859807 4.595167 2.192959 4.772947 2.274359 1.097897 4.835397 6.162373 3.876169 5.239141 6.855064 3.996566 2.619699 3.192477 0.000000 6.987796 7.890594 2.842664 3.001321 2.883096 3.537377 2.277825 4.543818 2.279413 1.096010 5.128226 5.686414 3.425104 5.585925 6.265837 3.394100 3.187437 2.638229 1.804265 0.000000 2.979820 5.831650 5.100216 2.990944 3.822302 4.250778 2.628471 2.128998 3.884828 3.913526 1.119095 3.448861 3.590301 2.181785 4.270516 4.910802 4.045063 4.650780 4.087651 4.695746 0.000000 2.753240 4.649563 6.485200 3.723078 4.556915 4.721287 4.057359 2.113044 5.278971 5.469517 1.118078 2.690339 4.405653 2.185280 3.425377 5.888918 5.484158 5.824361 5.793315 6.128101 1.782862 0.000000 5.203696 2.923931 6.895647 2.720987 3.616949 2.467592 4.257701 2.193546 5.069683 5.485891 3.291921 1.120943 4.521276 3.601951 2.186309 5.838871 5.741555 4.913887 6.366705 5.648319 4.210169 3.664781 0.000000 4.109926 2.799388 7.437315 3.590086 4.521426 3.877956 4.741282 2.162476 5.746712 6.165884 2.551147 1.114983 4.966423 2.933674 2.181038 6.452849 6.190710 5.854251 6.849439 6.563166 3.631395 2.418263 1.776189 0.000000 6.662594 4.868218 3.658643 3.199613 2.051347 4.346912 4.038827 3.069132 5.419367 4.597045 4.012358 3.760302 1.110756 5.412287 3.208077 2.186287 6.227263 5.873679 4.946844 4.494648 3.879978 4.255593 4.373691 4.654531 0.000000 5.714455 6.000018 2.728763 2.738736 2.143267 4.169896 2.737352 2.859065 4.147168 3.229310 3.309391 4.128268 1.107067 4.589718 4.211775 2.204024 4.799183 4.857256 3.357815 3.437940 2.742994 3.829698 4.751051 4.898215 1.807262 0.000000 2.366765 6.441684 6.509793 3.228603 4.764697 3.711031 2.750181 2.961435 3.107033 4.070701 2.210186 3.813135 5.222231 1.107628 5.211679 6.467140 2.951131 3.513977 4.545842 4.943312 2.480605 3.112593 4.016518 3.780611 5.671671 4.623121 0.000000 2.373825 5.190517 7.554427 3.651978 5.151915 3.873138 3.984422 2.763818 4.552508 5.435052 2.211949 2.882255 5.687766 1.105603 4.350938 7.108672 4.615577 4.706371 6.043916 6.130187 3.120473 2.653449 3.076569 2.428070 5.820132 5.277501 1.793366 0.000000 6.626463 2.374694 6.030233 3.335745 2.972636 3.715570 4.945012 2.794815 6.126368 5.896218 4.124387 2.207208 3.373504 5.185903 1.106792 4.512654 6.968954 6.191302 6.612357 5.797763 4.692650 4.212139 2.523124 3.115725 2.712991 3.987555 5.669962 5.051679 0.000000 5.742981 2.378245 6.451789 3.970485 3.885770 4.725761 5.231952 2.657477 6.585398 6.388628 3.445497 2.201118 3.757751 4.682263 1.105433 5.100163 7.231502 6.876064 6.914069 6.552194 4.025878 3.079118 3.121968 2.597916 2.942913 3.954775 5.430475 4.668875 1.796456 0.000000 8.494638 7.120019 2.370388 4.753574 3.252677 5.820958 5.049661 5.201405 6.170195 4.882170 5.991091 6.068415 2.194464 7.312304 5.550303 1.105772 6.989718 6.689579 4.916719 4.468511 5.525963 6.359156 6.533321 7.006493 2.402798 2.801471 7.325572 7.871926 4.863393 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22406 0.97370 1.01215 1.08118 0.92280 1.79323 1.80280 1.79257 0.22809 0.22750 0.22810 0.80238 0.92209 0.79465 0.76338 0.95979 0.73703 0.74381 1.22407 0.97369 1.01212 1.08072 0.92324 1.80064 1.78717 1.80083 0.22765 0.22851 0.22758 0.89487 0.72600 0.89809 0.92091 0.63159 0.91345 0.74381 1.22406 0.97371 1.01184 1.08320 0.91750 1.80296 1.78360 1.80220 0.22728 0.22854 0.22751 0.92576 0.68385 0.91489 0.97213 0.53891 0.95004 0.74220 1.22738 0.95324 1.02739 1.01967 0.21994 1.82942 1.83104 1.83432 0.16570 0.16503 0.16433 0.55864 0.58798 0.60720 0.30056 0.30786 0.15622 1.13232 0.85942 0.92832 0.96185 1.09878 1.30345 1.04881 0.35059 0.50995 0.30318 1.13251 0.85916 0.95456 0.99538 1.18065 1.19246 1.02988 0.46485 0.45671 0.32065 1.15971 0.83040 0.85087 0.89828 0.98787 0.86910 1.09079 0.28223 0.09250 0.39814 1.15935 0.83097 0.80832 0.82341 1.06912 0.93374 1.03038 0.34786 0.20625 0.28134 1.17429 0.81430 0.74978 0.61170 0.90742 0.81585 0.91818 0.11844 0.13406 0.18088 1.17432 0.81429 0.75263 0.59579 0.88128 0.81727 0.93665 0.09801 0.13747 0.16746 1.17439 0.81423 0.73503 0.61118 0.82408 0.93750 0.84967 0.06452 0.18115 0.13712 1.17435 0.81421 0.73144 0.63468 0.90858 0.76988 0.94279 0.12759 0.02762 0.19177 1.17441 0.81418 0.75025 0.58681 0.88706 0.97426 0.73003 0.04586 0.21156 0.03901 1.17437 0.81411 0.73318 0.77175 0.81526 0.96789 0.85009 0.09840 0.27860 0.11532 1.17440 0.81409 0.73542 0.75793 0.92925 0.74679 0.94538 0.18903 0.05204 0.25901 1.17436 0.81412 0.73289 0.77493 0.91994 0.73607 0.98037 0.13420 0.05152 0.28298 0.51402 0.24266 0.50636 0.21098 0.51176 0.23826 0.50850 0.22155 0.50442 0.23177 0.50602 0.24731 0.50081 0.21037 0.50772 0.24700 0.51267 0.25226 0.50904 0.23378 0.50823 0.19821 0.50993 0.21626 0.50816 0.20854 0.50871 0.22800 0.50822 0.22829 0.49961 0.20339 1.8996 -1.5353 -2.3902 3.4174 -127.5546 -131.2105 -134.2229 4.5979 -7.0083 -9.0950 3.4414 -0.2145 -3.2269 4.5979 -7.0083 -9.0950 109.8850 -135.8334 37.6338 14.2891 14.6346 44.2396 26.2063 -13.1604 22.6457 -3.8559 -4050.5776 -3974.4197 -1049.1985 458.1454 -174.4490 480.7433 -199.7637 -78.5118 -169.2884 -1293.2606 -843.6540 -768.2960 -102.4722 -21.1109 145.1227 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 0 293.4305609999999 AuxInfo=1/0/N:14,15,16,11,12,9,10,13,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(9,10)/CRV:14.1,16.4/rA:32ClClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7s9;s8;s8;s5;s1s11;s2s12;s3s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.033138 0.000000 8.041917 8.809303 0.000000 5.369539 5.188607 4.567479 0.000000 6.259491 5.604154 3.284818 1.751233 0.000000 6.604405 5.149737 5.427194 1.592316 2.726045 0.000000 4.849630 6.751809 4.258335 1.779999 2.720934 2.939512 0.000000 4.145217 4.152012 5.818235 1.741258 2.864148 2.777840 2.732685 0.000000 5.415925 7.651800 5.231559 2.836358 4.035170 3.356747 1.520875 3.762276 0.000000 6.152218 8.008837 3.802426 2.830149 3.349296 3.504380 1.517430 4.167510 1.515906 0.000000 2.798161 4.938953 6.100843 2.842950 3.656802 4.144997 3.058850 1.479759 4.131278 4.566511 0.000000 4.920573 2.802851 6.976844 2.761242 3.773011 3.104311 4.090238 1.482920 4.923154 5.434066 2.546550 0.000000 5.941179 6.266319 2.822234 2.819992 1.475452 4.111467 3.161441 3.430014 4.634381 3.813975 3.643027 4.512792 0.000000 1.891481 5.773859 7.135271 3.703722 4.892023 4.784180 3.460441 2.477686 4.021197 4.880840 1.537156 3.300906 4.970124 0.000000 5.800929 1.889170 7.021044 3.502658 3.829911 3.857038 5.020654 2.484566 6.088129 6.300825 3.335684 1.538443 4.419820 4.449848 0.000000 7.335294 7.384347 1.886765 4.043925 2.415467 5.078597 4.276995 4.901194 5.612305 4.473988 5.154899 5.896562 1.519049 6.457154 5.629911 0.000000 5.015103 8.280303 5.887490 3.710269 4.906421 4.354455 2.206607 4.296233 1.093761 2.268940 4.336621 5.489116 5.291799 3.890559 6.735463 6.305002 0.000000 5.986957 7.413890 5.869827 2.928778 4.333170 2.906503 2.247319 3.892469 1.096978 2.241726 4.553443 4.785008 5.211444 4.398961 6.023112 6.195559 1.859528 0.000000 6.306874 8.835626 3.519229 3.696299 3.909971 4.546383 2.198750 4.892046 2.272946 1.093075 5.026435 6.258464 3.999369 5.317554 7.056920 4.461371 2.613389 3.171076 0.000000 7.076012 8.026563 3.597446 2.927978 3.222905 3.194453 2.248562 4.535831 2.246404 1.095983 5.205439 5.639907 3.955567 5.670088 6.385746 4.390951 3.169338 2.528908 1.850635 0.000000 2.984161 5.776556 5.284517 2.898195 3.342377 4.416948 2.695426 2.132198 3.943983 4.090778 1.101921 3.436794 2.978456 2.158992 4.032148 4.426621 4.117104 4.593272 4.350295 4.806410 0.000000 2.912552 4.501430 6.707246 3.665171 4.209950 4.888148 4.108780 2.123379 5.233655 5.603148 1.106794 2.667399 4.042568 2.176765 3.056140 5.507275 5.432978 5.622058 6.027591 6.192456 1.786265 0.000000 5.721074 3.019390 7.212390 2.802160 3.994998 2.547021 4.242126 2.122699 4.825823 5.407675 3.415265 1.103801 5.018366 3.957763 2.176204 6.307350 5.491923 4.449603 6.352240 5.460845 4.242138 3.717736 0.000000 4.455462 2.920520 7.879266 3.650293 4.763175 4.030091 4.699407 2.117333 5.402191 6.114581 2.642801 1.104893 5.349516 2.994524 2.179436 6.793221 5.788175 5.272554 6.896153 6.447504 3.703676 2.569037 1.787070 0.000000 5.734384 5.669156 3.792230 3.284127 2.113614 4.575792 3.876797 3.365958 5.391912 4.771257 3.428659 4.246863 1.110874 4.899297 3.877208 2.149295 5.989057 5.926915 4.991422 4.966605 2.890017 3.519333 4.926966 5.004095 0.000000 5.249053 6.825193 2.914950 2.921681 2.144485 4.394576 2.635196 3.435929 4.087264 3.315170 3.313978 4.747538 1.106495 4.441536 4.938151 2.176207 4.569531 4.846546 3.313798 3.739909 2.418549 3.866459 5.301763 5.446223 1.808648 0.000000 2.436767 6.515660 6.834815 3.554172 4.870697 4.576989 2.877671 2.819948 3.128706 4.138908 2.193614 3.842227 5.032396 1.098564 5.113528 6.448366 2.848178 3.572752 4.553851 5.003144 2.473144 3.097047 4.279418 3.710507 5.199588 4.381237 0.000000 2.433014 5.354150 8.010436 4.148547 5.490461 4.939122 4.200387 2.757017 4.588745 5.607596 2.209718 3.082276 5.755949 1.100070 4.340821 7.267447 4.496396 4.729509 6.169835 6.304134 3.098249 2.572438 3.638761 2.468353 5.615553 5.359843 1.814202 0.000000 6.556966 2.434701 6.416110 3.287332 3.261576 3.475727 4.958135 2.835744 6.067804 6.061373 3.890776 2.200566 4.012871 5.127043 1.100033 5.031729 6.848824 5.978856 6.831334 5.976948 4.379306 3.780874 2.494965 3.103141 3.571379 4.725648 5.641016 5.148021 0.000000 5.408847 2.429235 7.015261 3.957132 4.046110 4.648862 5.259804 2.756649 6.468820 6.607151 3.125963 2.208451 4.258349 4.363718 1.101008 5.471443 7.020232 6.573611 7.230719 6.806639 3.721194 2.538385 3.110155 2.573609 3.494363 4.726440 5.160029 4.378384 1.813683 0.000000 7.513169 7.942903 2.426280 4.942062 3.382264 6.091648 5.040339 5.568544 6.409084 5.287459 5.579415 6.574840 2.175911 6.890440 6.209544 1.101142 6.987213 7.087087 5.112784 5.327890 4.759127 5.796866 7.110137 7.389505 2.439388 2.598272 6.953390 7.755625 5.695397 5.870188 0.000000 8.104767 7.169343 2.428657 4.298735 2.552339 5.051885 4.880711 5.226537 6.168500 5.046252 5.713989 6.003898 2.174773 7.083208 5.552723 1.099375 6.976243 6.595928 5.187108 4.751379 5.141429 6.003448 6.309800 6.981370 2.596261 3.086051 7.121975 7.789049 4.782938 5.497076 1.815130 0.000000 0.3109134 0.2036455 0.1578494 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= 209 209 209 209 209 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 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= 10440 NPrTT= 49208 LenC2= 9001 LenP2D= 27135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.07D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 206 206 206 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2294.24576691496 -2294.07939706879 0.166369846172 -2294.45616850308 -0.376771434288 -2294.57607637999 -0.119907876907 -2294.64186248717 -0.065786107182 -2294.64507915430 -0.003216667137 -2294.64553769101 -0.000458536706 -2294.64561173969 -0.000074048678 -2294.64561828498 -0.000006545289 -2294.64606834796 -0.000450062983 -2294.64606630666 0.000002041301 -2294.64606909117 -0.000002784515 -2294.64606908521 0.000000005963 -2294.64606912488 -0.000000039668 -2294.64606912682 -0.000000001944 -2294.64606912711 -0.000000000291 -2294.64606912710 0.000000000011 -2294.64606913 17 2.288043833797e+03 -8.915862088876e+03 2.589759099727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.47369592e-01 -6.04026161e-01 -9.40393046e-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 17 17 15 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028083488 -0.007004423 -0.024296583 -0.008402105 0.035175262 0.011249819 0.007012145 -0.036224078 -0.009646481 -0.008904257 -0.016141224 -0.088217875 0.020296526 0.001183556 0.004719189 -0.022274405 0.014488770 0.119261065 -0.000783619 0.005330846 -0.006456729 -0.018272422 -0.003073589 0.004971213 -0.008258454 -0.014845174 0.005059234 0.005487521 -0.016787888 -0.003094229 0.009419520 -0.000441316 -0.016473340 0.000576679 0.003732764 0.001464188 0.014191086 0.015070349 -0.005878083 0.017250043 0.001307689 0.025658737 0.011172629 -0.021065701 -0.009602694 0.012064756 0.031360596 0.002065014 0.001350128 0.000264226 -0.004288329 0.005672035 0.007478918 -0.001186856 -0.004225520 0.001124435 0.000984351 -0.004489022 0.005759334 0.004823421 -0.004955697 0.005108657 0.007002271 0.000669551 -0.003364166 0.006630475 0.002945673 -0.002767858 -0.008251533 0.006370545 -0.003382754 -0.002802459 0.001719934 -0.003741210 -0.003851361 0.002255723 0.000528989 0.000387678 0.002596843 0.004390778 -0.002288437 0.002118210 0.000443213 -0.002454880 -0.004025769 -0.001928917 -0.000155983 -0.002695968 -0.001750453 0.002397169 -0.002424421 -0.001731535 0.000048679 -0.005374400 0.001501907 -0.007776651 0.119261065 0.018594358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2294.68833116998 -2294.68834825927 -0.000017089298 -2294.68834677079 0.000001488486 -2294.68834864202 -0.000001871233 -2294.68834869626 -0.000000054238 -2294.68834871361 -0.000000017356 -2294.68834871619 -0.000000002574 -2294.68834871633 -0.000000000140 -2294.68834871630 0.000000000025 -2294.68834872 9 2.287001643973e+03 -8.812387346563e+03 2.538727152999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 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 -100.697612 -100.697204 -100.692234 -76.507770 -18.798294 -18.749182 -14.046196 -14.044019 -9.985067 -9.973911 -9.967714 -9.966635 -9.964049 -9.961778 -9.958987 -9.958551 -9.176240 -9.175813 -9.170842 -7.002135 -7.001499 -6.996610 -6.988479 -6.988064 -6.987973 -6.987750 -6.983043 -6.982736 -6.478115 -4.694635 -4.694242 -4.693553 -0.964510 -0.913960 -0.889974 -0.864179 -0.783263 -0.782913 -0.772257 -0.699868 -0.697874 -0.672409 -0.637478 -0.591528 -0.585358 -0.582865 -0.571732 -0.528889 -0.494964 -0.491885 -0.467362 -0.452175 -0.448311 -0.431557 -0.430375 -0.418213 -0.414476 -0.400138 -0.382275 -0.371339 -0.368811 -0.361376 -0.359421 -0.357891 -0.347211 -0.346175 -0.341818 -0.330539 -0.306138 -0.279851 -0.268983 -0.266636 -0.262117 -0.261837 -0.261286 -0.256876 -0.254913 -0.249795 -0.232307 -0.223248 -0.056145 -0.040868 -0.036795 -0.028919 0.005113 0.015792 0.030067 0.042172 0.055071 0.061509 0.068849 0.076871 0.084051 0.084909 0.095913 0.103237 0.112184 0.119758 0.128661 0.134521 0.141032 0.150562 0.154727 0.163728 0.166648 0.171019 0.180360 0.190696 0.192190 0.201000 0.204459 0.214660 0.232000 0.242105 0.246263 0.252679 0.258102 0.268294 0.277795 0.281633 0.294074 0.300815 0.306940 0.317402 0.335432 0.345963 0.356924 0.366214 0.372806 0.382301 0.387033 0.392154 0.410929 0.430517 0.438644 0.455723 0.482550 0.506136 0.527962 0.550575 0.577519 0.590314 0.608019 0.614724 0.630336 0.633874 0.652021 0.688107 0.698464 0.704900 0.710836 0.715220 0.733015 0.746738 0.762680 0.779968 0.787394 0.799635 0.824854 0.831276 0.847800 0.863003 0.870661 0.883821 0.895352 0.905519 0.910155 0.936184 0.948891 0.968163 0.975662 0.995981 1.027196 1.047076 1.054599 1.065009 1.074917 1.089555 1.116863 1.128993 1.150562 1.170206 1.189298 1.201768 1.217377 1.245473 1.270912 1.313608 1.405218 1.414139 1.613866 1.682181 4.677222 4.730504 4.765061 5.892711 5.896310 5.896752 5.901392 5.903271 5.912903 5.915142 5.918346 5.930475 6.251900 8.635188 8.651055 8.669458 22.428407 22.439415 22.447365 22.482744 22.565805 22.571940 22.583133 22.613805 31.440882 31.480343 41.482573 41.518249 166.617742 217.505856 217.523527 217.544981 137.017152 137.017159 137.017153 106.133208 29.117512 29.118720 22.048370 22.047076 15.959317 15.957346 15.957644 15.958595 15.957869 15.957566 15.958606 15.957469 21.398359 21.398402 21.398402 20.479589 20.479930 20.479817 20.497303 20.497374 20.498067 20.497810 20.497444 20.497872 15.607604 14.674604 14.670584 14.675230 2.418553 2.054456 2.265472 2.144755 2.302998 2.328729 2.519223 2.133491 2.229128 2.120484 2.074947 1.660463 1.443679 1.774345 1.656439 1.596324 1.207482 1.434423 1.185042 1.204218 1.170778 1.337607 1.176422 1.476430 1.330993 1.325297 1.322525 2.026749 1.795287 1.114701 1.832554 1.857596 1.561536 1.589015 1.450730 1.660521 2.116439 1.941193 2.310707 2.328363 2.301488 2.327875 2.301417 2.300411 2.206926 2.196704 1.950932 2.005828 2.921821 2.413741 2.716831 2.548921 2.372238 2.023091 2.140682 1.892122 1.314427 1.574534 1.302884 1.426666 1.304005 1.344438 1.290675 1.406462 1.637893 1.364697 1.357015 1.421032 1.331714 1.464646 1.427439 1.339005 1.140650 1.574576 1.478710 1.512011 1.297813 1.433530 1.358349 1.515986 1.419460 1.288478 1.618673 1.262291 1.487845 1.255379 1.211766 1.756388 1.515703 1.403590 1.896197 1.974119 2.008453 2.059937 2.384547 2.349435 2.744587 2.231667 2.402343 2.154677 2.132052 1.981544 1.948908 2.383341 2.299053 2.320607 2.616751 2.447417 2.665482 2.477942 2.866730 2.829767 2.659528 2.871094 2.630743 2.973969 3.142263 3.105749 3.125539 3.167002 2.985258 2.787830 2.935514 2.763488 2.740416 2.719525 2.951530 2.724918 2.903525 3.001945 3.048057 2.912222 2.917881 2.804111 2.999505 2.916309 3.032690 2.867338 3.246456 2.776150 3.048678 3.249115 2.697365 2.677104 2.718181 2.686134 3.001768 2.667472 2.798801 2.682707 2.692930 2.835614 2.816934 2.974653 2.945514 3.890816 3.770657 2.960006 5.002577 5.154391 11.467532 11.502077 11.516567 16.536308 16.523184 16.529911 16.523359 16.528668 16.561350 16.569128 16.565966 16.536425 25.431925 34.750823 34.759922 34.768132 57.409634 57.407526 57.408584 57.407077 57.378618 57.378607 57.378891 57.385121 80.072899 80.072826 105.848028 105.845221 431.464506 561.688337 561.709518 561.730462 2.287001643973D+03 PT4708.400S Thu Feb 8 17:31:18 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 Cl Cl P O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.009319 -0.014929 -0.011800 1.301886 -0.496655 -0.586804 -0.459881 -0.490744 -0.424899 -0.375152 -0.328860 -0.322908 -0.213434 -0.618975 -0.603338 -0.601371 0.243315 0.282661 0.249979 0.269943 0.263813 0.246668 0.288821 0.245273 0.235069 0.257182 0.293563 0.273809 0.283299 0.263297 0.263490 0.297002 0.00000 -18.74918 -14.04620 -14.04402 -9.98507 -9.97391 -9.96771 -9.96664 -9.96405 -9.96178 -9.95899 -9.95855 -9.17624 -9.17581 -9.17084 -7.00213 -7.00150 -6.99661 -6.98848 -6.98806 -6.98797 -6.98775 -6.98304 -6.98274 -6.47811 -4.69463 -4.69424 -4.69355 -0.96451 -0.91396 -0.88997 -0.86418 -0.78326 -0.78291 -0.77226 -0.69987 -0.69787 -0.67241 -0.63748 -0.59153 -0.58536 -0.58287 -0.57173 -0.52889 -0.49496 -0.49189 -0.46736 -0.45217 -0.44831 -0.43156 -0.43038 -0.41821 -0.41448 -0.40014 -0.38228 -0.37134 -0.36881 -0.36138 -0.35942 -0.35789 -0.34721 -0.34618 -0.34182 -0.33054 -0.30614 -0.27985 -0.26898 -0.26664 -0.26212 -0.26184 -0.26129 -0.25688 -0.25491 -0.24980 -0.23231 -0.22325 -0.05615 -0.04087 -0.03679 -0.02892 0.00511 0.01579 0.03007 0.04217 0.05507 0.06151 0.06885 0.07687 0.08405 0.08491 0.09591 0.10324 0.11218 0.11976 0.12866 0.13452 0.14103 0.15056 0.15473 0.16373 0.16665 0.17102 0.18036 0.19070 0.19219 0.20100 0.20446 0.21466 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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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97393 1.01243 1.08167 0.92786 1.79901 1.80256 1.78582 0.22805 0.22781 0.22903 0.87066 0.91572 0.70377 0.91787 0.97567 0.63842 0.74383 1.22404 0.97396 1.01238 1.08220 0.92810 1.80040 1.78710 1.79987 0.22795 0.22894 0.22794 0.88847 0.71966 0.88242 0.93362 0.67908 0.91421 0.74383 1.22404 0.97393 1.01237 1.08289 0.92614 1.80154 1.78432 1.80152 0.22781 0.22912 0.22786 0.90310 0.68500 0.90282 0.97017 0.61204 0.94979 0.74224 1.22733 0.95401 1.02716 1.02652 0.26397 1.82761 1.83016 1.83181 0.16633 0.16560 0.16409 0.53067 0.56638 0.59376 0.29790 0.30678 0.14076 1.13245 0.85935 0.93718 0.96395 1.08780 1.30215 1.00623 0.40335 0.51112 0.27751 1.13273 0.85902 0.96725 1.00787 1.20001 1.17911 0.93267 0.48671 0.48729 0.34440 1.15983 0.83033 0.85899 0.91335 0.96373 0.85910 1.08219 0.26235 0.11980 0.42893 1.15923 0.83120 0.79587 0.80375 1.06747 0.99389 0.99743 0.37418 0.28750 0.22954 1.17434 0.81429 0.75301 0.61267 0.89445 0.82514 0.90833 0.09862 0.15096 0.17983 1.17434 0.81429 0.75503 0.60310 0.88458 0.81248 0.92963 0.08884 0.12959 0.17577 1.17435 0.81423 0.73748 0.60276 0.87267 0.95115 0.80158 0.05585 0.14702 0.10815 1.17435 0.81424 0.73570 0.61664 0.91534 0.76658 0.94503 0.13711 0.02075 0.19102 1.17442 0.81423 0.74832 0.59055 0.90742 0.96978 0.70892 0.05066 0.18397 0.03634 1.17450 0.81405 0.73780 0.77424 0.87304 0.96312 0.73857 0.13393 0.25675 0.11278 1.17450 0.81410 0.73870 0.75635 0.92699 0.72630 0.92429 0.20187 0.07216 0.22564 1.17444 0.81409 0.73321 0.78418 0.90435 0.73494 0.95415 0.12695 0.11467 0.22626 0.51348 0.23300 0.50800 0.21630 0.51262 0.22829 0.50880 0.21753 0.51280 0.23721 0.51176 0.24926 0.50634 0.20356 0.51188 0.25352 0.51143 0.27207 0.50901 0.24345 0.51061 0.19947 0.51105 0.22295 0.50883 0.19986 0.51157 0.23462 0.50781 0.23688 0.50558 0.20715 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 Cl Cl P O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.058148 -0.054184 -0.058292 1.336926 -0.481080 -0.597054 -0.478602 -0.540066 -0.411640 -0.367645 -0.265230 -0.316756 -0.184619 -0.578791 -0.560892 -0.567244 0.253524 0.275709 0.259090 0.273671 0.249992 0.238982 0.290101 0.234598 0.216499 0.247535 0.289925 0.265992 0.291308 0.253808 0.255315 0.287269 0.00000 -6.78844175e-02 -7.25316966e-01 -1.20678768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1725 -1.8436 -3.0673 3.5829 -131.9036 -131.2273 -135.0245 7.2762 -14.4374 -11.6618 0.8149 1.4912 -2.3060 7.2762 -14.4374 -11.6618 18.8024 -148.5471 25.8886 4.8222 15.0771 34.8346 29.0553 -19.4872 13.0043 -0.4569 -4034.8112 -3986.9929 -1594.2205 657.1395 -263.8624 642.0757 -354.5919 -212.6694 -278.5572 -1300.2856 -935.3635 -875.1853 -139.6781 -12.0973 182.4311 0 -2294.6883487 8.918E-9 1.435E-5 0.6058267,1.1086429,-1.7144696,5.4096881,-10.7338252,-8.6702424 C01 [X(C8H16Cl3N2O2P1)] -0.0678844 -0.725317 -1.2067877 @ -0.000006201 -0.000006533 -0.000012642 -0.000011371 0.000018667 0.000009379 0.000006296 -0.000001047 -0.000000164 0.000060688 0.000030824 0.000041448 -0.000068892 0.000005369 -0.000008801 -0.000009448 -0.000021466 -0.000031700 -0.000018646 -0.000028708 -0.000009732 0.000019605 0.000011232 -0.000015178 0.000004632 0.000004800 0.000003262 0.000013645 -0.000011475 0.000004037 0.000008180 -0.000000815 0.000022127 -0.000006158 -0.000000359 -0.000015576 0.000015306 -0.000002432 0.000019531 -0.000003019 -0.000010180 0.000018413 -0.000002347 -0.000027319 -0.000004526 -0.000003588 0.000012007 0.000002164 0.000002746 0.000001189 -0.000007186 0.000004351 -0.000001506 -0.000002986 0.000003788 0.000004262 -0.000004843 0.000002764 0.000006016 -0.000002708 0.000000747 0.000006980 -0.000008089 -0.000001939 -0.000001320 0.000003059 -0.000002216 -0.000006782 0.000001951 -0.000006128 -0.000003355 0.000010951 0.000000632 0.000004896 -0.000003513 0.000002475 0.000001532 -0.000001282 0.000003341 -0.000002108 -0.000006958 0.000004237 0.000001395 -0.000000629 -0.000005499 -0.000000252 0.000002603 -0.000003147 0.000003055 0.000004419 -0.000005148 0.000010276 -0.000002800 0.000000315 0.000003158 -0.000004033 293.4305609999999 AuxInfo=1/0/N:14,15,16,11,12,9,10,13,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(9,10)/CRV:14.1,16.4/rA:32ClClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7s9;s8;s8;s5;s1s11;s2s12;s3s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000251748 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H16Cl3N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.4305609999999 0 1 AuxInfo=1/0/N:14,15,16,11,12,9,10,13,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(9,10)/CRV:14.1,16.4/rA:32ClClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7s9;s8;s8;s5;s1s11;s2s12;s3s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12495.inp" -scrdir="/scratch/" chk=000251748-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 000251748 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 35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000548 0.000092 0.096061 0.029988 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.784551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.9701695249 224 496 224 80 80 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 0 293.4305609999999 AuxInfo=1/0/N:14,15,16,11,12,9,10,13,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(9,10)/CRV:14.1,16.4/rA:32ClClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7s9;s8;s8;s5;s1s11;s2s12;s3s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.033138 0.000000 8.041917 8.809303 0.000000 5.369539 5.188607 4.567479 0.000000 6.259492 5.604154 3.284818 1.751234 0.000000 6.604405 5.149737 5.427194 1.592315 2.726045 0.000000 4.849630 6.751810 4.258335 1.779999 2.720934 2.939512 0.000000 4.145217 4.152012 5.818235 1.741258 2.864148 2.777840 2.732686 0.000000 5.415925 7.651800 5.231559 2.836358 4.035171 3.356748 1.520876 3.762277 0.000000 6.152218 8.008837 3.802425 2.830149 3.349296 3.504380 1.517429 4.167510 1.515906 0.000000 2.798161 4.938953 6.100843 2.842950 3.656803 4.144997 3.058850 1.479759 4.131278 4.566511 0.000000 4.920574 2.802851 6.976845 2.761242 3.773012 3.104311 4.090239 1.482921 4.923154 5.434066 2.546550 0.000000 5.941179 6.266319 2.822233 2.819992 1.475452 4.111466 3.161440 3.430014 4.634381 3.813975 3.643027 4.512792 0.000000 1.891482 5.773859 7.135271 3.703722 4.892023 4.784179 3.460441 2.477686 4.021197 4.880840 1.537156 3.300906 4.970124 0.000000 5.800929 1.889170 7.021043 3.502658 3.829911 3.857038 5.020655 2.484566 6.088129 6.300825 3.335684 1.538444 4.419820 4.449849 0.000000 7.335294 7.384347 1.886766 4.043926 2.415467 5.078597 4.276994 4.901194 5.612305 4.473988 5.154899 5.896562 1.519049 6.457154 5.629910 0.000000 5.015102 8.280303 5.887490 3.710269 4.906422 4.354455 2.206607 4.296233 1.093761 2.268941 4.336621 5.489116 5.291799 3.890558 6.735463 6.305002 0.000000 5.986958 7.413891 5.869827 2.928778 4.333171 2.906504 2.247319 3.892469 1.096978 2.241726 4.553443 4.785008 5.211444 4.398961 6.023112 6.195560 1.859528 0.000000 6.306874 8.835626 3.519229 3.696299 3.909971 4.546382 2.198750 4.892046 2.272946 1.093075 5.026436 6.258465 3.999369 5.317555 7.056921 4.461371 2.613389 3.171076 0.000000 7.076012 8.026563 3.597446 2.927977 3.222905 3.194453 2.248561 4.535831 2.246404 1.095982 5.205439 5.639908 3.955567 5.670087 6.385746 4.390951 3.169338 2.528908 1.850634 0.000000 2.984162 5.776556 5.284517 2.898195 3.342377 4.416948 2.695426 2.132198 3.943983 4.090777 1.101921 3.436795 2.978456 2.158993 4.032148 4.426620 4.117103 4.593273 4.350295 4.806410 0.000000 2.912553 4.501430 6.707246 3.665171 4.209949 4.888148 4.108780 2.123380 5.233656 5.603148 1.106794 2.667400 4.042568 2.176766 3.056140 5.507274 5.432978 5.622058 6.027591 6.192456 1.786266 0.000000 5.721075 3.019390 7.212390 2.802160 3.994998 2.547021 4.242126 2.122699 4.825824 5.407675 3.415265 1.103801 5.018366 3.957763 2.176205 6.307350 5.491923 4.449603 6.352240 5.460845 4.242139 3.717736 0.000000 4.455462 2.920520 7.879265 3.650292 4.763175 4.030090 4.699407 2.117333 5.402191 6.114581 2.642800 1.104892 5.349515 2.994524 2.179436 6.793220 5.788175 5.272554 6.896152 6.447503 3.703676 2.569037 1.787070 0.000000 5.734384 5.669156 3.792229 3.284128 2.113614 4.575792 3.876797 3.365959 5.391913 4.771257 3.428660 4.246864 1.110874 4.899298 3.877209 2.149294 5.989057 5.926916 4.991422 4.966605 2.890017 3.519333 4.926967 5.004095 0.000000 5.249053 6.825193 2.914950 2.921682 2.144485 4.394576 2.635197 3.435930 4.087264 3.315170 3.313979 4.747539 1.106495 4.441536 4.938151 2.176207 4.569531 4.846546 3.313799 3.739909 2.418549 3.866459 5.301763 5.446222 1.808647 0.000000 2.436767 6.515660 6.834815 3.554171 4.870697 4.576988 2.877671 2.819948 3.128707 4.138908 2.193613 3.842227 5.032396 1.098564 5.113529 6.448366 2.848178 3.572751 4.553852 5.003143 2.473144 3.097048 4.279418 3.710506 5.199588 4.381237 0.000000 2.433014 5.354150 8.010436 4.148546 5.490461 4.939121 4.200387 2.757016 4.588745 5.607596 2.209718 3.082276 5.755949 1.100069 4.340821 7.267446 4.496395 4.729508 6.169835 6.304133 3.098249 2.572438 3.638761 2.468353 5.615553 5.359843 1.814202 0.000000 6.556966 2.434701 6.416110 3.287332 3.261576 3.475727 4.958135 2.835744 6.067804 6.061373 3.890776 2.200566 4.012871 5.127043 1.100033 5.031729 6.848824 5.978856 6.831334 5.976948 4.379305 3.780874 2.494965 3.103141 3.571379 4.725648 5.641016 5.148021 0.000000 5.408848 2.429235 7.015260 3.957132 4.046109 4.648861 5.259804 2.756649 6.468820 6.607150 3.125963 2.208451 4.258348 4.363718 1.101008 5.471442 7.020231 6.573611 7.230719 6.806638 3.721194 2.538385 3.110154 2.573609 3.494363 4.726440 5.160029 4.378384 1.813682 0.000000 7.513169 7.942904 2.426280 4.942063 3.382264 6.091648 5.040339 5.568545 6.409085 5.287459 5.579416 6.574841 2.175911 6.890441 6.209545 1.101142 6.987213 7.087088 5.112784 5.327890 4.759127 5.796866 7.110138 7.389505 2.439388 2.598272 6.953390 7.755625 5.695398 5.870188 0.000000 8.104768 7.169344 2.428657 4.298736 2.552339 5.051886 4.880711 5.226538 6.168501 5.046252 5.713990 6.003899 2.174773 7.083209 5.552724 1.099376 6.976243 6.595929 5.187108 4.751379 5.141429 6.003449 6.309801 6.981370 2.596261 3.086051 7.121975 7.789049 4.782938 5.497076 1.815130 0.000000 C8H16Cl3N2O2P 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 0 293.4305609999999 AuxInfo=1/0/N:14,15,16,11,12,9,10,13,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(9,10)/CRV:14.1,16.4/rA:32ClClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7s9;s8;s8;s5;s1s11;s2s12;s3s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3109134 0.2036455 0.1578494 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= 10440 NPrTT= 49208 LenC2= 9001 LenP2D= 27135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.07D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 205 205 205 206 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2294.27979785751 -2293.91878044786 0.361017409655 -2294.41521089242 -0.496430444559 -2294.61918039590 -0.203969503479 -2294.68164879337 -0.062468397476 -2294.68707752931 -0.005428735936 -2294.68807415018 -0.000996620877 -2294.68835786059 -0.000283710411 -2294.68838468263 -0.000026822036 -2294.68839505113 -0.000010368501 -2294.68828955975 0.000105491378 -2294.68828844333 0.000001116421 -2294.68829029227 -0.000001848933 -2294.68829056438 -0.000000272114 -2294.68829066752 -0.000000103138 -2294.68829067089 -0.000000003371 -2294.68829067120 -0.000000000316 -2294.68829067123 -0.000000000029 -2294.68829067123 0.000000000006 -2294.68829067 19 2.287001697527e+03 -8.812386862567e+03 2.538726704844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237401. 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= 25200 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= 1.16D-14 1.01D-09 XBig12= 1.86D+02 3.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.16D-14 1.01D-09 XBig12= 4.11D+01 1.09D+00. 96 vectors produced by pass 2 Test12= 1.16D-14 1.01D-09 XBig12= 1.52D-01 5.61D-02. 96 vectors produced by pass 3 Test12= 1.16D-14 1.01D-09 XBig12= 6.67D-05 8.13D-04. 65 vectors produced by pass 4 Test12= 1.16D-14 1.01D-09 XBig12= 7.96D-09 7.61D-06. 6 vectors produced by pass 5 Test12= 1.16D-14 1.01D-09 XBig12= 9.59D-13 1.30D-07. 1 vectors produced by pass 6 Test12= 1.16D-14 1.01D-09 XBig12= 1.15D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.297 -11.147 156.792 -6.136 -1.210 137.715 269.714 -22.080 256.486 -8.798 -24.806 246.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2189.500S Thu Feb 8 17:40:35 2018 -100.69761 -100.69721 -100.69223 -76.50778 -18.79831 -18.74918 -14.04620 -14.04401 -9.98507 -9.97391 -9.96772 -9.96664 -9.96405 -9.96178 -9.95899 -9.95856 -9.17624 -9.17582 -9.17084 -7.00213 -7.00151 -6.99661 -6.98847 -6.98807 -6.98797 -6.98776 -6.98304 -6.98274 -6.47812 -4.69464 -4.69425 -4.69356 -0.96451 -0.91396 -0.88998 -0.86418 -0.78326 -0.78291 -0.77226 -0.69987 -0.69787 -0.67241 -0.63748 -0.59153 -0.58536 -0.58287 -0.57173 -0.52889 -0.49497 -0.49189 -0.46736 -0.45218 -0.44831 -0.43156 -0.43037 -0.41822 -0.41448 -0.40014 -0.38227 -0.37134 -0.36881 -0.36138 -0.35942 -0.35789 -0.34721 -0.34618 -0.34182 -0.33055 -0.30615 -0.27986 -0.26898 -0.26663 -0.26212 -0.26183 -0.26128 -0.25687 -0.25491 -0.24979 -0.23231 -0.22326 -0.05616 -0.04087 -0.03680 -0.02893 0.00509 0.01578 0.03006 0.04218 0.05506 0.06149 0.06883 0.07686 0.08405 0.08491 0.09591 0.10323 0.11219 0.11975 0.12865 0.13452 0.14102 0.15056 0.15472 0.16371 0.16662 0.17100 0.18037 0.19069 0.19218 0.20100 0.20445 0.21466 0.23199 0.24208 0.24625 0.25264 0.25805 0.26829 0.27779 0.28163 0.29408 0.30083 0.30696 0.31740 0.33542 0.34596 0.35692 0.36625 0.37281 0.38228 0.38705 0.39212 0.41097 0.43052 0.43868 0.45577 0.48252 0.50612 0.52797 0.55061 0.57754 0.59031 0.60801 0.61472 0.63036 0.63388 0.65204 0.68811 0.69846 0.70490 0.71084 0.71523 0.73301 0.74675 0.76267 0.77995 0.78739 0.79964 0.82483 0.83130 0.84780 0.86299 0.87065 0.88382 0.89535 0.90551 0.91015 0.93619 0.94890 0.96817 0.97568 0.99600 1.02720 1.04707 1.05462 1.06501 1.07492 1.08956 1.11686 1.12899 1.15057 1.17021 1.18930 1.20176 1.21737 1.24547 1.27091 1.31360 1.40518 1.41412 1.61388 1.68217 4.67721 4.73049 4.76505 5.89275 5.89631 5.89675 5.90146 5.90325 5.91290 5.91514 5.91836 5.93048 6.25190 8.63518 8.65105 8.66945 22.42840 22.43941 22.44736 22.48274 22.56580 22.57194 22.58313 22.61380 31.44088 31.48034 41.48256 41.51825 166.61774 217.50585 217.52353 217.54498 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 Cl Cl P O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.058145 -0.054194 -0.058364 1.336769 -0.481079 -0.597085 -0.478552 -0.539836 -0.411690 -0.367602 -0.265189 -0.316753 -0.184447 -0.578852 -0.561000 -0.567328 0.253513 0.275732 0.259067 0.273672 0.249971 0.238987 0.290068 0.234617 0.216536 0.247399 0.289946 0.266006 0.291381 0.253830 0.255333 0.287287 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 Cl Cl Cl P O O N N C C C C C C C C -0.058145 -0.054194 -0.058364 1.336769 -0.481079 -0.597085 -0.478552 -0.539836 0.117555 0.165137 0.223769 0.207932 0.279488 -0.022900 -0.015789 -0.024707 0.00000 -5.11520775e-01 9.84406078e-01 -8.69651144e-01 1.77297480e+02 -1.11471035e+01 1.56792087e+02 -6.13643268e+00 -1.21035745e+00 1.37715454e+02 -10.5944 -6.4308 -2.3883 -0.0021 -0.0020 0.0022 11.5184 23.2441 28.1359 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 9.9518 23.0776 28.1033 31.0450 40.9029 46.3610 56.4124 78.2263 88.1332 97.7108 108.4232 127.5829 172.6638 199.2888 204.8322 211.5460 216.5895 234.6314 266.5332 307.3236 323.1511 352.5434 371.4879 428.2003 461.5139 477.3882 543.7447 603.5202 644.7235 667.4238 690.3159 716.6917 770.3594 778.6425 794.9129 807.9521 859.1186 889.4059 947.5526 955.2041 987.3544 998.9315 1001.3134 1034.1936 1041.3706 1051.4817 1063.3702 1080.5993 1086.3815 1115.0373 1118.8417 1126.9185 1153.1056 1167.4142 1203.8986 1221.0159 1233.5540 1243.4522 1253.9165 1255.6324 1292.2327 1298.3953 1330.7219 1351.8109 1357.8193 1367.2452 1427.8316 1443.7893 1451.6833 1453.7521 1457.8907 1458.8313 1468.8558 1469.3469 2956.8644 3002.6156 3018.5091 3039.4163 3052.9952 3061.8423 3066.1608 3080.9312 3083.7381 3090.0939 3094.4901 3141.4968 3147.8191 3157.3573 3191.4552 3211.0085 9.1706 12.2228 6.9617 7.1436 5.2408 3.6867 6.9149 2.4214 2.3582 5.6730 3.4015 4.4629 4.8235 3.5979 4.6655 5.3975 6.4050 6.4367 2.8419 3.9128 3.9343 5.0948 3.5637 5.0174 6.3430 5.2996 5.9864 5.3519 6.0441 7.3926 5.3960 4.3858 1.1824 1.1787 8.1451 1.0982 2.4217 4.8008 2.2111 2.5660 2.0294 1.4016 1.0885 3.2034 3.7850 4.9625 2.0423 2.0676 1.4551 1.5961 1.3384 1.2872 1.3967 1.1634 2.3390 1.1553 1.6094 3.2110 1.1768 1.1593 1.1567 1.1892 1.2191 1.2281 1.2605 1.2584 1.1014 1.0797 1.0913 1.0772 1.0874 1.0816 1.1418 1.0966 1.0604 1.0648 1.0606 1.0991 1.0566 1.0601 1.0575 1.0518 1.1043 1.0980 1.0583 1.1122 1.1097 1.1119 1.1188 1.1181 0.0005 0.0038 0.0032 0.0041 0.0052 0.0047 0.0130 0.0087 0.0108 0.0319 0.0236 0.0428 0.0847 0.0842 0.1153 0.1423 0.1770 0.2088 0.1189 0.2177 0.2421 0.3731 0.2898 0.5420 0.7960 0.7116 1.0428 1.1485 1.4802 1.9402 1.5150 1.3273 0.4134 0.4210 3.0324 0.4224 1.0531 2.2375 1.1697 1.3794 1.1656 0.8241 0.6430 2.0187 2.4184 3.2326 1.3606 1.4225 1.0118 1.1692 0.9871 0.9631 1.0942 0.9342 1.9974 1.0148 1.4429 2.9252 1.0901 1.0769 1.1380 1.1812 1.2720 1.3222 1.3693 1.3860 1.3230 1.3261 1.3550 1.3413 1.3618 1.3562 1.4515 1.3949 5.4625 5.6563 5.6935 5.9821 5.8027 5.8555 5.8578 5.8824 6.1869 6.1775 5.9707 6.4671 6.4785 6.5310 6.7137 6.7924 0.3665 1.7614 0.7157 0.4682 1.8428 4.6036 1.8484 1.5688 1.8692 2.0281 1.1412 9.3194 1.2627 0.5900 7.6642 2.3124 0.3305 20.3465 3.7265 19.8009 17.4129 5.6407 10.4778 26.9963 13.2220 17.5332 21.4651 30.5947 67.2480 18.7400 110.7438 175.9468 5.9671 15.3900 6.8264 20.1488 76.6887 184.3762 112.9817 66.1998 53.2622 3.1358 0.6788 45.5990 19.8366 38.0294 36.3079 12.7349 19.3382 52.6925 5.6234 11.6196 0.4083 2.9306 68.6812 1.7539 12.6574 59.5835 20.7911 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