Gaussian 09 GINC-KIMIK2063 CBGUSER 000099559 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.97756099999987 0 1 AuxInfo=1/0/N:11,9,14,15,12,13,10,8,1,2,6,7,5,4,3/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:32ClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s4s9;s8;s7;s7;s1s12;s2s13;s8;s9;s9;s6;s10;s10;s12;s12;s13;s13;s11;s11;s11;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16600.inp" -scrdir="/scratch/" chk=000099559.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099559 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 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 1 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 1.0078250 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 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 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 14 15 4 5 6 7 10 8 19 12 13 9 11 16 10 17 18 20 21 26 27 28 14 22 23 15 24 25 29 30 31 32 1.7798 1.7797 1.631 1.5098 1.6612 1.6604 1.4235 1.4653 1.0203 1.4613 1.4614 1.5374 1.5265 1.0962 1.5268 1.0979 1.0961 1.0949 1.0942 1.0959 1.0953 1.0957 1.5208 1.0942 1.0983 1.5209 1.094 1.096 1.0902 1.0946 1.0906 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 5 5 6 3 3 3 8 3 3 12 6 6 6 9 9 11 8 8 8 10 10 17 4 4 4 9 9 20 8 8 8 26 26 27 7 7 7 14 14 22 7 7 7 15 15 24 1 1 1 12 12 29 2 2 2 13 13 31 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 7 6 7 7 10 8 19 19 12 13 13 9 11 16 11 16 16 10 17 18 17 18 18 9 20 21 20 21 21 26 27 28 27 28 28 14 22 23 22 23 23 15 24 25 24 25 25 12 29 30 29 30 30 13 31 32 31 32 32 109.8655 104.5934 105.9423 114.6185 114.1511 106.9018 118.5193 118.5481 114.0708 108.3927 116.6188 116.6083 109.7966 110.1775 109.4982 108.7495 110.7423 109.1238 108.5045 112.1441 109.3525 109.7608 108.9267 109.1471 107.3892 110.3953 109.2302 107.8109 111.3622 110.0229 107.9184 111.7695 110.5481 110.9209 107.7921 108.0202 107.6301 110.002 113.6974 107.7764 112.9859 107.2249 104.6829 110.0054 112.6505 109.9992 111.9445 109.0684 102.9168 110.2844 103.8717 107.785 113.8924 111.6985 108.871 110.2897 104.2791 106.6491 113.8452 112.3186 108.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 19 19 19 3 3 3 13 13 13 3 3 3 12 12 12 6 6 6 11 11 11 16 16 16 6 6 6 9 9 9 16 16 16 8 8 8 17 17 17 18 18 18 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 8 19 8 19 8 19 12 13 12 13 12 13 9 20 21 9 11 16 9 11 16 14 22 23 14 22 23 15 24 25 15 24 25 10 17 18 10 17 18 10 17 18 26 27 28 26 27 28 26 27 28 4 20 21 4 20 21 4 20 21 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 -166.8791 -43.3906 69.3657 40.3615 -89.1655 160.7296 31.2027 -71.7092 158.7638 68.8651 -158.6985 -52.1587 80.2778 -179.994 -47.5575 55.8525 -66.9187 176.0603 -49.8247 -171.8569 69.7351 82.2592 -39.773 -158.181 -163.446 68.7033 -46.8538 61.086 -66.7647 177.6782 -74.3944 159.9528 45.7707 61.0787 -64.574 -178.7561 57.8134 -63.1233 179.3115 179.1067 58.1699 -59.3952 -61.5188 177.5444 59.9793 62.0476 -177.8809 -58.5685 -59.6455 60.4259 179.7384 -179.3921 -59.3207 59.9918 -60.9999 60.5164 -179.8698 60.1823 -178.3014 -58.6876 177.1506 -61.333 58.2808 -179.3294 -63.0159 60.8327 -51.0864 65.2272 -170.9242 63.7336 -179.9529 -56.1043 -179.3258 -62.5236 61.8603 -53.2725 63.5298 -172.0864 59.9472 176.7494 -58.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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= 9316 NPrTT= 44319 LenC2= 8325 LenP2D= 25989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.85D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00323 0.00359 0.00414 0.00457 0.00641 0.00677 0.00999 0.01057 0.01855 0.01995 0.03468 0.03510 0.04465 0.04509 0.04857 0.05085 0.05211 0.05413 0.05541 0.05577 0.05637 0.05671 0.05736 0.05835 0.05867 0.05957 0.06486 0.08211 0.08280 0.08863 0.09147 0.09404 0.09765 0.11744 0.12443 0.12694 0.12854 0.12924 0.13432 0.14534 0.15499 0.15717 0.15979 0.15991 0.16007 0.16024 0.16078 0.16235 0.16802 0.18657 0.19507 0.20559 0.21153 0.21975 0.22257 0.23595 0.24710 0.26461 0.27799 0.28308 0.29240 0.29926 0.30497 0.31070 0.32965 0.33777 0.33912 0.33959 0.34116 0.34141 0.34159 0.34173 0.34220 0.34290 0.34327 0.34342 0.34481 0.34533 0.34634 0.34756 0.34890 0.35390 0.36681 0.37932 0.39866 0.41080 0.42060 0.44243 0.66682 RFO step: Lambda=-2.08541577D-08. 1 2 0.00139681 0.00000078 0.00000045 0.00000011 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.57288 3.57493 3.31182 3.00616 3.26446 3.33366 2.82017 2.82108 1.93344 2.81007 2.80437 2.93397 2.90555 2.09931 2.91235 2.09134 2.09395 2.09732 2.08252 2.09104 2.08623 2.08732 2.90163 2.09085 2.08566 2.91171 2.08822 2.08493 2.07938 2.07626 2.07860 2.07845 1.96489 1.83971 1.76078 1.99672 2.06442 1.80891 2.02432 2.11765 2.01080 2.04416 2.05121 2.06518 2.04438 1.93293 1.89627 1.88336 1.96367 1.88708 1.89862 1.96474 1.90799 1.90611 1.91248 1.88748 1.88323 1.96838 1.90439 1.80796 1.92262 1.94885 1.90789 1.93354 1.92925 1.93451 1.88317 1.89486 1.88694 1.91246 1.93552 1.92079 1.91457 1.91177 1.86824 1.95926 1.89372 1.90294 1.91766 1.90664 1.88197 1.90778 1.84331 1.84766 1.96543 1.95552 1.93662 1.89842 1.84500 1.85383 1.97461 1.95939 1.92472 -2.77589 -0.58790 1.28984 0.55267 -2.08668 2.72075 0.08140 -1.28992 2.35391 0.97333 -2.69359 -1.17682 1.43945 2.87523 -0.79169 0.90731 -1.23524 3.01722 -0.78529 -2.95040 1.27702 1.84497 -0.32014 -2.37591 -2.10534 2.06175 -0.00211 1.55529 -0.56081 -2.62467 -1.24976 2.91074 0.86538 1.36854 -0.75414 -2.79950 1.02764 -1.10204 3.12434 -3.12951 1.02398 -1.03282 -1.03240 3.12109 1.06429 1.10545 -3.09116 -0.99925 -1.04126 1.04532 3.13723 -3.13169 -1.04511 1.04680 -1.12844 1.00388 3.12727 0.99871 3.13103 -1.02877 3.04734 -1.10353 1.01986 -3.04475 -1.00174 1.19602 -0.91605 1.12695 -2.95847 1.12973 -3.11044 -0.91268 -3.11055 -1.06600 1.12624 -1.00162 1.04294 -3.04801 1.05962 3.10417 -0.98677 0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00002 -0.00007 -0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00015 0.00004 0.00000 0.00004 0.00007 0.00000 -0.00005 0.00004 -0.00001 0.00001 -0.00009 0.00022 -0.00003 -0.00002 0.00000 0.00006 -0.00005 0.00003 -0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00007 0.00013 -0.00001 -0.00004 -0.00003 -0.00008 0.00002 0.00006 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00004 0.00005 0.00000 -0.00006 0.00003 -0.00004 0.00002 0.00005 0.00003 0.00004 -0.00009 -0.00017 -0.00022 -0.00030 -0.00010 -0.00018 0.00090 0.00110 0.00105 0.00125 0.00094 0.00114 0.00000 -0.00003 -0.00005 0.00014 0.00021 0.00021 0.00022 0.00030 0.00029 0.00095 0.00100 0.00099 0.00067 0.00072 0.00072 0.00040 0.00034 0.00032 0.00058 0.00053 0.00050 -0.00006 -0.00006 -0.00005 -0.00011 -0.00011 -0.00010 -0.00015 -0.00014 -0.00014 0.00001 0.00001 0.00000 0.00006 0.00007 0.00006 0.00007 0.00008 0.00006 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00010 -0.00010 -0.00006 -0.00016 -0.00016 -0.00012 0.00012 0.00016 0.00018 0.00014 0.00019 0.00020 0.00013 0.00018 0.00020 0.00004 0.00007 0.00004 -0.00004 0.00008 -0.00005 0.00004 0.00007 0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00006 0.00007 -0.00001 -0.00010 0.00008 -0.00007 -0.00015 -0.00017 -0.00009 0.00008 -0.00003 0.00006 0.00002 -0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00006 -0.00001 0.00009 -0.00002 -0.00006 -0.00007 -0.00003 0.00012 -0.00009 0.00007 0.00001 -0.00005 -0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00002 0.00007 -0.00001 -0.00004 -0.00001 -0.00001 0.00008 0.00016 0.00008 -0.00009 0.00079 -0.00009 0.00079 -0.00013 0.00075 0.00037 0.00030 0.00040 0.00032 0.00040 0.00032 -0.00020 -0.00018 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3.57505 3.31185 3.00605 3.26451 3.33363 2.82023 2.82111 1.93347 2.81003 2.80430 2.93398 2.90558 2.09931 2.91234 2.09135 2.09395 2.09733 2.08252 2.09104 2.08624 2.08732 2.90162 2.09087 2.08568 2.91167 2.08823 2.08493 2.07938 2.07625 2.07861 2.07845 1.96469 1.83979 1.76083 1.99683 2.06449 1.80880 2.02436 2.11762 2.01064 2.04399 2.05103 2.06549 2.04432 1.93298 1.89629 1.88333 1.96363 1.88710 1.89860 1.96480 1.90796 1.90612 1.91245 1.88748 1.88322 1.96840 1.90438 1.80798 1.92263 1.94882 1.90788 1.93354 1.92925 1.93451 1.88318 1.89485 1.88694 1.91253 1.93539 1.92090 1.91465 1.91172 1.86815 1.95912 1.89370 1.90312 1.91765 1.90665 1.88197 1.90773 1.84329 1.84765 1.96551 1.95546 1.93668 1.89849 1.84506 1.85376 1.97460 1.95934 1.92473 -2.77576 -0.58771 1.28996 0.55250 -2.08607 2.72045 0.08189 -1.29014 2.35449 0.97460 -2.69220 -1.17537 1.44102 2.87657 -0.79023 0.90711 -1.23545 3.01701 -0.78517 -2.95027 1.27718 1.84428 -0.32082 -2.37655 -2.10431 2.06271 -0.00103 1.55609 -0.56008 -2.62382 -1.24943 2.91120 0.86575 1.36896 -0.75360 -2.79905 1.02762 -1.10205 3.12436 -3.12951 1.02400 -1.03277 -1.03244 3.12107 1.06430 1.10556 -3.09104 -0.99912 -1.04119 1.04540 3.13731 -3.13161 -1.04502 1.04689 -1.12834 1.00399 3.12735 0.99879 3.13112 -1.02870 3.04738 -1.10347 1.01989 -3.04482 -1.00183 1.19603 -0.91619 1.12680 -2.95852 1.12951 -3.11069 -0.91282 -3.11038 -1.06571 1.12649 -1.00157 1.04310 -3.04789 1.05966 3.10433 -0.98666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.004724 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.118696e-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 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 14 15 4 5 6 7 10 8 19 12 13 9 11 16 10 17 18 20 21 26 27 28 14 22 23 15 24 25 29 30 31 32 1.8907 1.8918 1.7525 1.5908 1.7275 1.7641 1.4924 1.4929 1.0231 1.487 1.484 1.5526 1.5376 1.1109 1.5411 1.1067 1.1081 1.1099 1.102 1.1065 1.104 1.1046 1.5355 1.1064 1.1037 1.5408 1.105 1.1033 1.1004 1.0987 1.0999 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 5 5 6 3 3 3 8 3 3 12 6 6 6 9 9 11 8 8 8 10 10 17 4 4 4 9 9 20 8 8 8 26 26 27 7 7 7 14 14 22 7 7 7 15 15 24 1 1 1 12 12 29 2 2 2 13 13 31 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 7 6 7 7 10 8 19 19 12 13 13 9 11 16 11 16 16 10 17 18 17 18 18 9 20 21 20 21 21 26 27 28 27 28 28 14 22 23 22 23 23 15 24 25 24 25 25 12 29 30 29 30 30 13 31 32 31 32 32 112.5799 105.4079 100.885 114.4038 118.2825 103.6428 115.9852 121.3326 115.2101 117.1216 117.5255 118.3261 117.1344 110.749 108.6485 107.9084 112.51 108.1215 108.7827 112.5712 109.3197 109.2118 109.5769 108.1448 107.9014 112.78 109.1133 103.5886 110.1582 111.6607 109.3142 110.7835 110.538 110.8393 107.8979 108.5676 108.1136 109.576 110.8972 110.053 109.6966 109.5362 107.0423 112.2574 108.5019 109.0307 109.874 109.2427 107.8289 109.308 105.614 105.8632 112.6108 112.0428 110.96 108.7716 105.7106 106.2164 113.1371 112.2648 110.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 19 19 19 3 3 3 13 13 13 3 3 3 12 12 12 6 6 6 11 11 11 16 16 16 6 6 6 9 9 9 16 16 16 8 8 8 17 17 17 18 18 18 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 8 19 8 19 8 19 12 13 12 13 12 13 9 20 21 9 11 16 9 11 16 14 22 23 14 22 23 15 24 25 15 24 25 10 17 18 10 17 18 10 17 18 26 27 28 26 27 28 26 27 28 4 20 21 4 20 21 4 20 21 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 -159.0469 -33.684 73.9022 31.6658 -119.5582 155.8877 4.6637 -73.9067 134.8693 55.7677 -154.3314 -67.4265 82.4744 164.7384 -45.3606 51.985 -70.7738 172.8739 -44.9939 -169.0453 73.168 105.7087 -18.3426 -136.1294 -120.627 118.1294 -0.1211 89.1115 -32.1321 -150.3825 -71.6061 166.7732 49.5825 78.4118 -43.2089 -160.3997 58.8797 -63.1424 179.0115 -179.3079 58.67 -59.1761 -59.1524 178.8255 60.9794 63.3376 -177.1105 -57.2527 -59.6597 59.8922 179.7501 -179.4325 -59.8806 59.9772 -64.6548 57.5181 179.1792 57.2217 179.3946 -58.9442 174.5995 -63.2276 58.4336 -174.4513 -57.3955 68.5269 -52.486 64.5698 -169.5078 64.729 -178.2152 -52.2927 -178.2217 -61.0772 64.5288 -57.3886 59.7559 -174.6382 60.7116 177.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.97756099999987 AuxInfo=1/0/N:11,9,14,15,12,13,10,8,1,2,6,7,5,4,3/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:32ClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s4s9;s8;s7;s7;s1s12;s2s13;s8;s9;s9;s6;s10;s10;s12;s12;s13;s13;s11;s11;s11;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891012 0.000000 5.355021 4.845086 0.000000 5.585450 6.382050 1.631010 0.000000 5.729990 4.905476 1.509801 2.571629 0.000000 6.676845 4.984089 1.661173 2.604802 2.669937 0.000000 4.026691 4.026868 1.660441 2.627732 2.662323 2.668408 0.000000 7.123310 5.893552 2.689440 2.956022 3.977234 1.465294 3.314596 0.000000 7.268662 7.128638 3.045608 2.423278 4.302579 2.462641 3.860378 1.537362 0.000000 6.068647 7.032032 2.627444 1.423468 3.874685 2.945325 3.218812 2.542484 1.526823 0.000000 8.567128 6.550138 4.002838 4.347462 5.069454 2.443471 4.697531 1.526522 2.521125 3.887980 0.000000 2.712464 4.484910 2.658313 3.213054 3.161996 4.026803 1.461267 4.679695 4.956376 3.948647 6.116957 0.000000 4.484878 2.712525 2.658272 3.952098 3.405585 3.042855 1.461397 3.722058 4.710137 4.420302 4.811221 2.391128 0.000000 1.779801 4.740942 3.967490 4.391028 4.648754 5.081830 2.443073 5.454052 5.770425 4.762790 6.855754 1.520847 2.857542 0.000000 4.740911 1.779745 3.245398 4.734667 3.300439 3.805229 2.443252 4.843276 5.844720 5.526675 5.808823 2.857591 1.520875 3.500036 0.000000 6.594193 5.533435 2.996246 3.345779 4.416650 2.093154 3.028347 1.096183 2.160856 2.790428 2.143375 4.373633 3.259438 4.865796 4.592343 0.000000 8.007891 7.669956 3.360669 2.672159 4.322932 2.732821 4.529271 2.165078 1.097915 2.150363 2.741114 5.589316 5.404347 6.578096 6.358288 3.065685 0.000000 7.826083 7.876903 4.068940 3.359777 5.381429 3.408462 4.656233 2.168979 1.096132 2.151873 2.756496 5.717148 5.429909 6.329217 6.688382 2.491465 1.768123 0.000000 7.535970 5.497406 2.276651 3.083478 2.808610 1.020314 3.564392 2.032632 2.830933 3.519216 2.478209 4.840107 3.896375 6.003581 4.406607 2.908379 2.703995 3.781370 0.000000 5.378996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22406 0.97375 1.01185 1.08247 0.91948 1.79009 1.79686 1.80178 0.22825 0.22787 0.22750 0.76366 0.84790 0.91000 0.68582 0.82307 0.94205 0.74381 1.22407 0.97369 1.01192 1.07996 0.92133 1.80091 1.78773 1.80024 0.22760 0.22844 0.22764 0.89878 0.73371 0.89016 0.92159 0.63275 0.90966 0.74215 1.22745 0.95253 1.02742 1.01684 0.14598 1.83270 1.82984 1.83467 0.16463 0.16555 0.16385 0.60196 0.56623 0.62277 0.27984 0.30994 0.16563 1.13221 0.85952 0.92195 0.94222 1.21257 1.13749 1.13790 0.41915 0.33883 0.35380 1.13253 0.85915 0.95326 0.99320 1.19034 1.16841 1.03188 0.46806 0.45632 0.34312 1.15918 0.83106 0.80806 0.85228 1.01830 1.13023 0.98077 0.28817 0.40899 0.22158 1.15917 0.83104 0.80125 0.82119 0.97918 0.99187 1.13506 0.19874 0.20822 0.36937 1.17432 0.81415 0.73231 0.52643 0.87629 0.88125 0.84508 0.09293 0.04529 0.09953 1.17423 0.81420 0.72534 0.59766 0.88643 0.87253 0.93294 0.10759 0.05254 0.21275 1.17433 0.81415 0.74443 0.60992 0.88127 0.94066 0.79752 0.10156 0.15667 0.11415 1.17421 0.81427 0.72544 0.69372 0.89330 0.90920 0.92752 0.16889 0.19371 0.21971 1.17426 0.81421 0.73219 0.60102 0.83592 0.91144 0.91372 0.05953 0.15349 0.09059 1.17426 0.81418 0.73098 0.61419 0.94074 0.81180 0.90660 0.13868 0.09105 0.13076 1.17430 0.81410 0.72897 0.77978 0.82725 0.90220 0.92628 0.13632 0.21858 0.15589 1.17429 0.81412 0.73198 0.76812 0.95238 0.78033 0.93126 0.26106 0.09385 0.15621 0.52156 0.23389 0.51327 0.26346 0.51440 0.27545 0.48955 0.17275 0.51879 0.27001 0.51868 0.23903 0.51597 0.21660 0.51422 0.22081 0.51820 0.23135 0.51329 0.20500 0.51343 0.27529 0.51262 0.26125 0.51157 0.24135 0.51860 0.19627 0.51220 0.20974 0.51831 0.19477 0.50942 0.16371 4.8939 -0.7180 -4.9454 6.9945 -108.1618 -121.8089 -121.9183 0.4370 -3.7161 3.1247 9.1346 -4.5125 -4.6220 0.4370 -3.7161 3.1247 201.1127 -52.7099 -32.6752 81.0805 3.0602 8.5953 37.4503 -4.9230 1.4857 7.7326 -4128.6977 -2218.5065 -754.4721 -76.1723 -95.0648 2.2807 -7.2417 -61.2234 -9.5455 -1114.6036 -757.9581 -465.9534 -6.3700 -37.6831 -1.5207 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 0 257.97756099999987 AuxInfo=1/0/N:11,9,14,15,12,13,10,8,1,2,6,7,5,4,3/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:32ClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s4s9;s8;s7;s7;s1s12;s2s13;s8;s9;s9;s6;s10;s10;s12;s12;s13;s13;s11;s11;s11;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.971928 0.000000 5.422121 5.096796 0.000000 5.117287 6.667973 1.752542 0.000000 6.179718 5.354614 1.590791 2.782623 0.000000 6.688811 5.105546 1.727480 2.768452 2.790271 0.000000 4.146442 4.167180 1.764098 2.711290 2.881324 2.744780 0.000000 6.926567 5.971311 2.809777 3.103315 4.133867 1.492852 3.446530 0.000000 6.788680 7.245373 3.147348 2.526535 4.445483 2.506272 3.978116 1.552588 0.000000 5.442174 7.190009 2.755075 1.492372 4.091595 3.010896 3.319188 2.573423 1.541148 0.000000 8.422458 6.562066 4.102565 4.514724 5.175235 2.461828 4.823273 1.537553 2.569522 3.943769 0.000000 2.802175 4.909176 2.783508 3.144587 3.543389 4.123237 1.487023 4.733542 4.934989 3.869829 6.192578 0.000000 4.913102 2.798013 2.792615 4.068964 3.683861 3.116497 1.484011 3.817211 4.793053 4.483374 4.900705 2.535041 0.000000 1.890686 5.750864 3.844551 3.707359 4.901873 4.902490 2.469613 5.076830 5.093573 3.909309 6.553336 1.535478 3.309282 0.000000 5.665335 1.891772 3.388874 4.943378 3.612690 3.849447 2.511681 4.906095 5.944651 5.669178 5.820948 3.250560 1.540808 4.372064 0.000000 6.392138 5.556732 3.139949 3.466238 4.618794 2.117224 3.164095 1.110908 2.171997 2.792398 2.167515 4.403618 3.336646 4.513386 4.636776 0.000000 7.540616 7.821845 3.414441 2.761550 4.395082 2.777231 4.627427 2.184537 1.106688 2.177813 2.802231 5.576075 5.493032 5.915616 6.462886 3.088220 0.000000 7.238935 7.957124 4.193638 3.458097 5.544347 3.456613 4.794279 2.184162 1.108069 2.160226 2.805107 5.683894 5.515683 5.581529 6.784357 2.501539 1.790655 0.000000 7.590675 5.295930 2.353006 3.487932 2.870155 1.023134 3.562028 2.160560 3.154338 3.850330 2.537753 4.930509 3.767099 5.844412 4.175882 2.937452 3.115865 4.082499 0.000000 4.722521 6.818095 3.062181 2.131580 4.549117 3.349276 2.991224 2.807970 2.187648 1.109856 4.238302 3.423902 4.051572 3.120166 5.402627 2.568236 3.099971 2.520490 4.318953 0.000000 5.714403 8.244576 3.650238 2.052907 4.796045 4.022518 4.257829 3.537224 2.200763 1.102020 4.763376 4.551201 5.510058 4.441320 6.669682 3.800086 2.531979 2.507273 4.776453 1.804243 0.000000 2.902420 4.458987 3.509146 4.148960 3.944074 4.824710 2.146894 5.582484 5.946990 4.956344 6.966796 1.106432 2.654532 2.174184 2.919105 5.215487 6.566050 6.716545 5.529596 4.502650 5.651388 0.000000 3.013393 5.735510 2.732165 2.743833 3.206160 4.329925 2.134211 5.017743 4.960132 3.748797 6.504663 1.103684 3.415117 2.170074 3.943534 4.898223 5.432453 5.778072 5.066209 3.553174 4.245660 1.777103 0.000000 4.476811 2.942557 3.716972 4.730395 4.682188 4.054378 2.112863 4.489668 5.391211 4.967058 5.575839 2.672535 1.105038 3.004525 2.180101 3.781677 6.218256 5.967805 4.779693 4.310276 5.940113 2.642913 3.729791 0.000000 5.790936 2.963762 2.930154 4.225696 3.961014 2.598580 2.118328 3.129615 4.355707 4.402018 3.995140 3.435112 1.103296 4.048082 2.170684 2.624419 5.061183 5.007220 3.193100 4.034844 5.490404 3.721360 4.236800 1.784640 0.000000 9.063198 7.186709 4.330038 4.680108 5.147856 2.748452 5.387142 2.189949 2.828774 4.265198 1.106528 6.734429 5.593478 7.232613 6.351363 3.096260 2.608520 3.166505 2.492139 4.801719 4.960015 7.518716 6.895083 6.385556 4.755688 0.000000 8.813462 7.332174 4.964628 5.119499 6.154930 3.429442 5.529254 2.184920 2.825783 4.254075 1.103988 6.822601 5.614070 6.961397 6.676249 2.508738 3.159793 2.608869 3.624227 4.448329 4.945619 7.649205 7.168904 6.140978 4.696304 1.787187 0.000000 8.716896 5.915745 4.406021 5.167581 5.374465 2.698970 4.938240 2.189171 3.529761 4.756522 1.104561 6.387875 4.687554 6.829478 5.456934 2.514192 3.815857 3.815361 2.614001 4.916688 5.674052 7.024235 6.823691 5.351656 3.664916 1.795225 1.788039 0.000000 2.430105 5.333259 4.335918 4.431449 5.496002 5.097257 2.738029 5.149335 5.390674 4.423842 6.518653 2.206279 3.091789 1.100360 4.263688 4.388765 6.321108 5.770977 6.047616 3.490477 5.066650 2.577561 3.105410 2.462868 3.747190 7.324610 6.855233 6.670848 0.000000 2.432587 6.518886 3.813086 3.217492 5.021791 4.765803 2.817569 4.702497 4.430503 3.136061 6.197579 2.197985 3.870984 1.098707 5.083325 4.201117 5.261166 4.812088 5.750051 2.305400 3.516368 3.097466 2.488226 3.710155 4.400859 6.841540 6.501952 6.635817 1.811874 0.000000 5.197088 2.432198 3.836670 5.239672 3.852131 4.662642 2.827097 5.741334 6.610988 6.107699 6.780901 3.041617 2.217175 4.230656 1.099948 5.463103 7.121285 7.473559 5.030017 5.808887 7.022801 2.374807 3.662556 2.561336 3.110257 7.284735 7.627702 6.494930 4.223096 5.082503 0.000000 6.383413 2.439395 3.095458 4.802043 2.972143 3.459736 2.840511 4.732019 5.785400 5.656592 5.523967 3.752340 2.206353 5.035744 1.099868 4.709217 6.129077 6.713941 3.545025 5.602468 6.649163 3.566394 4.209901 3.109045 2.517856 5.883327 6.487837 5.156776 5.080279 5.613194 1.805046 0.000000 0.3554040 0.3123713 0.2014218 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= 199 199 199 199 199 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 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= 9316 NPrTT= 44319 LenC2= 8297 LenP2D= 25691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.71D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1834.85645483405 -1834.75322749919 0.103227334856 -1835.13070263996 -0.377475140770 -1835.18824737336 -0.057544733395 -1835.30903217815 -0.120784804795 -1835.31313063339 -0.004098455235 -1835.31377305129 -0.000642417906 -1835.31384964631 -0.000076595021 -1835.31385221682 -0.000002570509 -1835.31413673938 -0.000284522554 -1835.31413706730 -0.000000327923 -1835.31413715810 -0.000000090801 -1835.31413740247 -0.000000244368 -1835.31413742927 -0.000000026805 -1835.31413742994 -0.000000000667 -1835.31413743003 -0.000000000090 -1835.31413743007 -0.000000000044 -1835.31413743 17 1.830645238371e+03 -7.370338346678e+03 2.187835652133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92542561e+00 -2.82481377e-01 -1.94568866e+00 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 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 1 -0.031730235 -0.026634788 0.011240068 -0.013112184 0.039798646 -0.017754392 0.004804765 0.009613325 0.001683841 0.002998733 -0.051205852 0.019759404 -0.020914616 0.020496577 0.080096587 0.026132199 0.027853950 -0.012200381 -0.030771578 0.002884411 -0.043331380 0.013308377 -0.001662021 -0.012507529 0.002666769 -0.003520384 -0.007127884 0.016948731 -0.011547522 -0.018399914 -0.002389248 0.004098030 -0.004703286 0.005731984 -0.029595126 0.000549319 0.010528284 0.018813244 -0.007040815 0.014052521 0.014893787 -0.010285565 0.000023377 -0.011797895 0.012812406 -0.005323223 -0.001117644 -0.005800956 0.004101920 0.000690431 0.004893105 0.003517753 -0.002497121 -0.005577009 -0.005796830 0.009028052 0.009097496 -0.004678070 -0.000326343 -0.009668261 -0.000057919 -0.005258089 0.004020371 -0.006541219 0.004733360 0.002858234 0.001602871 -0.005609681 0.002573956 -0.006059806 -0.004485907 -0.002179599 0.006472264 0.003267170 0.003058409 0.003977308 -0.000580555 0.006160197 0.003583424 -0.002069847 -0.004225949 -0.002393235 0.005273582 -0.000388891 0.001626166 0.006908874 -0.001846471 0.004842846 -0.000681786 -0.001383963 -0.001846543 -0.006329728 0.001815294 0.004694413 -0.003433148 0.003803557 0.080096587 0.015570879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1835.36596914894 -1835.36599851149 -0.000029362552 -1835.36599500508 0.000003506409 -1835.36599893532 -0.000003930244 -1835.36599903670 -0.000000101379 -1835.36599904876 -0.000000012060 -1835.36599905041 -0.000000001646 -1835.36599905042 -0.000000000008 -1835.36599905048 -0.000000000060 -1835.36599905 9 1.828873999811e+03 -7.268003705837e+03 2.137964041073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 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 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-0.32199 0.04629 0.07971 -0.14595 0.61527 -0.33825 0.75659 1.98267 -0.23229 0.45887 -1.38493 -1.06452 0.60204 0.08436 -0.14434 0.14466 0.30237 -0.09271 -0.11164 0.66022 -0.35556 0.11326 -0.24387 0.16681 0.08873 0.01049 0.18531 -0.03234 0.05138 0.04070 -0.14568 0.01122 0.00356 -0.05874 -0.02526 -0.14004 -0.01653 -0.08753 0.02949 0.04654 -0.00504 -0.02001 0.01769 -0.02885 0.04323 -0.02709 0.00277 0.00012 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97396 1.01236 1.08197 0.92765 1.78974 1.79511 1.80253 0.22874 0.22838 0.22777 0.75340 0.82107 0.91559 0.71852 0.83029 0.98176 0.74383 1.22404 0.97393 1.01242 1.08102 0.92902 1.80149 1.78699 1.79893 0.22789 0.22898 0.22807 0.90217 0.71798 0.86974 0.95482 0.67450 0.90836 0.74222 1.22736 0.95387 1.02699 1.01573 0.26441 1.83001 1.82790 1.83216 0.16589 0.16608 0.16412 0.55938 0.53413 0.59782 0.31051 0.31828 0.13574 1.13248 0.85930 0.94243 0.95268 1.23177 1.06763 1.08682 0.46825 0.37508 0.35059 1.13272 0.85902 0.96792 0.99964 1.20651 1.15856 0.94761 0.49455 0.47157 0.34376 1.15921 0.83121 0.80141 0.84245 1.03932 1.06663 0.98671 0.37441 0.40705 0.26502 1.15933 0.83107 0.80470 0.81150 0.97288 0.94644 1.11361 0.24582 0.19826 0.42503 1.17441 0.81418 0.73451 0.53322 0.87511 0.87505 0.81588 0.06828 0.02907 0.06887 1.17428 0.81423 0.72526 0.61640 0.87886 0.86044 0.93050 0.11194 0.04597 0.21439 1.17445 0.81412 0.74465 0.63602 0.87352 0.94093 0.75534 0.10132 0.17810 0.09236 1.17423 0.81431 0.72390 0.70849 0.88514 0.90341 0.92614 0.16469 0.19256 0.23205 1.17434 0.81426 0.73601 0.60484 0.85811 0.86220 0.90867 0.10716 0.10248 0.10000 1.17436 0.81422 0.73595 0.61104 0.94752 0.78822 0.88824 0.16245 0.06638 0.12425 1.17450 0.81406 0.73835 0.76418 0.79418 0.85051 0.92916 0.16732 0.17956 0.15930 1.17449 0.81410 0.73817 0.76187 0.95027 0.72997 0.89893 0.25319 0.09792 0.14537 0.51606 0.26280 0.50875 0.26331 0.50910 0.28711 0.48554 0.16307 0.51376 0.28969 0.51377 0.24387 0.51253 0.25054 0.51027 0.21715 0.51197 0.25067 0.50994 0.22281 0.50847 0.27356 0.50882 0.26300 0.50841 0.25320 0.51164 0.22571 0.51236 0.21347 0.51120 0.22265 0.50858 0.19918 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 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 H -0.056711 -0.064182 1.327407 -0.467017 -0.581863 -0.773404 -0.508633 0.011431 -0.372270 -0.310802 -0.724931 -0.268061 -0.312619 -0.571116 -0.564270 0.221145 0.227937 0.203798 0.351397 0.196543 0.242361 0.236933 0.272575 0.237360 0.267255 0.217967 0.228174 0.238388 0.262649 0.274167 0.266153 0.292240 0.00000 1.88217384e+00 6.93137166e-02 -1.84832661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7840 0.1762 -4.6980 6.7074 -108.4604 -126.4115 -123.5935 -0.1169 -6.9940 3.3820 11.0281 -6.9230 -4.1050 -0.1169 -6.9940 3.3820 166.2700 -44.8015 -40.7280 92.5517 10.2992 9.8843 31.9215 -1.5235 5.8138 12.5394 -3547.9814 -3033.2271 -924.0540 -94.8903 -112.0995 -16.2243 -109.3040 -72.6051 -113.3556 -1176.9180 -703.4716 -608.8514 -48.8382 -52.1813 -19.5126 0 -1835.3659991 6.722E-9 1.26E-5 8.1990992,-5.1471041,-3.0519951,-0.0869428,-5.1998842,2.5144001 C01 [X(C8H17Cl2N2O2P1)] 1.8821738 0.0693137 -1.8483266 @ -0.000014489 -0.000011658 0.000010457 -0.000004782 0.000020680 -0.000005506 -0.000009383 0.000004890 0.000050539 -0.000022264 -0.000002066 0.000004638 0.000010633 -0.000010794 -0.000035115 -0.000045724 0.000038226 -0.000033422 0.000000923 0.000007701 0.000010877 0.000014540 -0.000006940 -0.000007300 -0.000009232 -0.000001755 -0.000009266 0.000028973 -0.000002929 -0.000006346 -0.000000479 0.000001566 -0.000005618 0.000018699 0.000005585 -0.000005625 0.000003256 -0.000004338 -0.000002311 0.000016368 0.000012947 0.000001373 0.000009614 -0.000026638 0.000009633 -0.000004697 0.000000191 0.000003071 0.000003554 -0.000001211 -0.000001057 -0.000000397 -0.000000566 -0.000004029 0.000024160 -0.000013840 0.000010686 0.000000821 -0.000002065 -0.000002962 0.000002305 -0.000001862 -0.000002727 0.000000532 0.000004451 0.000010645 -0.000009481 -0.000002570 0.000008535 -0.000005429 0.000000111 0.000002624 0.000000331 -0.000000856 -0.000003772 0.000001537 0.000001771 -0.000004801 -0.000002560 -0.000000513 -0.000007109 -0.000001490 0.000000726 -0.000003932 -0.000003337 -0.000004774 0.000001919 -0.000003575 -0.000000253 0.000007639 0.000000241 -0.000002994 0.000007187 0.000000831 -0.000000220 0.000001075 257.97756099999987 AuxInfo=1/0/N:11,9,14,15,12,13,10,8,1,2,6,7,5,4,3/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:32ClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s4s9;s8;s7;s7;s1s12;s2s13;s8;s9;s9;s6;s10;s10;s12;s12;s13;s13;s11;s11;s11;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000099559 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H17Cl2N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.97756099999987 0 1 AuxInfo=1/0/N:11,9,14,15,12,13,10,8,1,2,6,7,5,4,3/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:32ClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s4s9;s8;s7;s7;s1s12;s2s13;s8;s9;s9;s6;s10;s10;s12;s12;s13;s13;s11;s11;s11;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30345.inp" -scrdir="/scratch/" chk=000099559-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 000099559 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 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 1 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 1.0078250 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 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| 0.000220 0.000068 0.082513 0.030033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129658e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.7997251968 208 464 208 72 72 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 0 257.97756099999987 AuxInfo=1/0/N:11,9,14,15,12,13,10,8,1,2,6,7,5,4,3/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:32ClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s4s9;s8;s7;s7;s1s12;s2s13;s8;s9;s9;s6;s10;s10;s12;s12;s13;s13;s11;s11;s11;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.971927 0.000000 5.422121 5.096796 0.000000 5.117287 6.667973 1.752542 0.000000 6.179719 5.354615 1.590791 2.782623 0.000000 6.688811 5.105545 1.727479 2.768452 2.790270 0.000000 4.146442 4.167179 1.764098 2.711291 2.881324 2.744780 0.000000 6.926567 5.971312 2.809777 3.103315 4.133867 1.492852 3.446530 0.000000 6.788680 7.245373 3.147347 2.526535 4.445483 2.506272 3.978116 1.552587 0.000000 5.442175 7.190009 2.755074 1.492372 4.091594 3.010895 3.319188 2.573422 1.541147 0.000000 8.422458 6.562065 4.102564 4.514724 5.175235 2.461828 4.823273 1.537553 2.569523 3.943769 0.000000 2.802175 4.909176 2.783509 3.144587 3.543390 4.123237 1.487023 4.733542 4.934989 3.869829 6.192578 0.000000 4.913102 2.798012 2.792615 4.068964 3.683861 3.116497 1.484010 3.817211 4.793053 4.483374 4.900705 2.535041 0.000000 1.890686 5.750864 3.844551 3.707359 4.901873 4.902490 2.469614 5.076830 5.093573 3.909309 6.553336 1.535477 3.309282 0.000000 5.665334 1.891772 3.388874 4.943378 3.612690 3.849447 2.511681 4.906094 5.944651 5.669178 5.820947 3.250560 1.540808 4.372064 0.000000 6.392138 5.556732 3.139948 3.466238 4.618793 2.117224 3.164095 1.110909 2.171997 2.792397 2.167515 4.403618 3.336647 4.513386 4.636775 0.000000 7.540616 7.821845 3.414440 2.761550 4.395081 2.777231 4.627427 2.184537 1.106688 2.177813 2.802231 5.576074 5.493032 5.915616 6.462885 3.088220 0.000000 7.238935 7.957124 4.193637 3.458097 5.544346 3.456613 4.794279 2.184161 1.108068 2.160225 2.805107 5.683894 5.515683 5.581529 6.784357 2.501539 1.790654 0.000000 7.590676 5.295930 2.353006 3.487932 2.870156 1.023134 3.562029 2.160560 3.154338 3.850329 2.537752 4.930509 3.767099 5.844412 4.175882 2.937452 3.115865 4.082499 0.000000 4.722521 6.818095 3.062181 2.131580 4.549116 3.349275 2.991224 2.807970 2.187647 1.109856 4.238302 3.423902 4.051572 3.120167 5.402626 2.568236 3.099970 2.520489 4.318953 0.000000 5.714403 8.244575 3.650237 2.052907 4.796044 4.022517 4.257829 3.537224 2.200762 1.102020 4.763376 4.551201 5.510057 4.441320 6.669681 3.800085 2.531979 2.507272 4.776453 1.804243 0.000000 2.902419 4.458986 3.509147 4.148960 3.944075 4.824710 2.146894 5.582484 5.946989 4.956344 6.966796 1.106432 2.654532 2.174184 2.919105 5.215487 6.566050 6.716544 5.529597 4.502650 5.651388 0.000000 3.013393 5.735509 2.732166 2.743833 3.206160 4.329924 2.134211 5.017743 4.960132 3.748798 6.504663 1.103684 3.415117 2.170074 3.943534 4.898223 5.432453 5.778072 5.066210 3.553174 4.245660 1.777103 0.000000 4.476810 2.942556 3.716972 4.730395 4.682187 4.054378 2.112862 4.489668 5.391210 4.967057 5.575839 2.672534 1.105038 3.004525 2.180101 3.781677 6.218255 5.967805 4.779693 4.310276 5.940113 2.642913 3.729790 0.000000 5.790936 2.963761 2.930155 4.225697 3.961014 2.598580 2.118328 3.129615 4.355707 4.402018 3.995140 3.435112 1.103296 4.048082 2.170683 2.624419 5.061183 5.007220 3.193101 4.034845 5.490404 3.721360 4.236801 1.784640 0.000000 9.063198 7.186708 4.330038 4.680108 5.147855 2.748452 5.387142 2.189949 2.828774 4.265197 1.106529 6.734428 5.593478 7.232613 6.351362 3.096260 2.608520 3.166505 2.492138 4.801719 4.960015 7.518716 6.895083 6.385556 4.755688 0.000000 8.813462 7.332174 4.964628 5.119500 6.154930 3.429443 5.529254 2.184921 2.825783 4.254075 1.103988 6.822601 5.614071 6.961397 6.676248 2.508738 3.159793 2.608869 3.624226 4.448328 4.945619 7.649205 7.168904 6.140978 4.696304 1.787187 0.000000 8.716896 5.915745 4.406021 5.167582 5.374464 2.698970 4.938240 2.189172 3.529761 4.756522 1.104560 6.387875 4.687554 6.829478 5.456933 2.514192 3.815857 3.815361 2.614000 4.916687 5.674052 7.024235 6.823691 5.351656 3.664916 1.795224 1.788040 0.000000 2.430104 5.333259 4.335918 4.431449 5.496002 5.097257 2.738029 5.149335 5.390673 4.423842 6.518653 2.206279 3.091790 1.100360 4.263688 4.388765 6.321108 5.770976 6.047617 3.490476 5.066649 2.577561 3.105411 2.462868 3.747190 7.324609 6.855234 6.670848 0.000000 2.432588 6.518885 3.813086 3.217492 5.021791 4.765802 2.817569 4.702496 4.430502 3.136061 6.197579 2.197984 3.870983 1.098707 5.083324 4.201116 5.261165 4.812088 5.750051 2.305399 3.516367 3.097466 2.488226 3.710154 4.400858 6.841539 6.501952 6.635817 1.811874 0.000000 5.197088 2.432198 3.836670 5.239671 3.852131 4.662642 2.827097 5.741333 6.610988 6.107699 6.780900 3.041618 2.217175 4.230656 1.099948 5.463103 7.121285 7.473558 5.030017 5.808887 7.022801 2.374807 3.662556 2.561336 3.110257 7.284734 7.627702 6.494930 4.223097 5.082502 0.000000 6.383413 2.439395 3.095459 4.802043 2.972144 3.459737 2.840511 4.732020 5.785401 5.656592 5.523967 3.752341 2.206353 5.035745 1.099868 4.709218 6.129077 6.713941 3.545026 5.602468 6.649163 3.566394 4.209901 3.109045 2.517856 5.883327 6.487837 5.156776 5.080279 5.613194 1.805045 0.000000 C8H17Cl2N2O2P 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 0 257.97756099999987 AuxInfo=1/0/N:11,9,14,15,12,13,10,8,1,2,6,7,5,4,3/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:32ClClP4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s4s9;s8;s7;s7;s1s12;s2s13;s8;s9;s9;s6;s10;s10;s12;s12;s13;s13;s11;s11;s11;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3554040 0.3123712 0.2014218 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= 9316 NPrTT= 44319 LenC2= 8297 LenP2D= 25691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.71D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1834.91087820615 -1834.61853980054 0.292338405612 -1835.05023682880 -0.431697028261 -1835.28046315758 -0.230226328786 -1835.35568520692 -0.075222049333 -1835.36361717785 -0.007931970936 -1835.36539037240 -0.001773194545 -1835.36575662944 -0.000366257041 -1835.36577530822 -0.000018678782 -1835.36578522693 -0.000009918710 -1835.36596314257 -0.000177915636 -1835.36596196755 0.000001175020 -1835.36596370067 -0.000001733121 -1835.36596381752 -0.000000116857 -1835.36596383700 -0.000000019472 -1835.36596383772 -0.000000000723 -1835.36596383791 -0.000000000190 -1835.36596383793 -0.000000000024 -1835.36596383791 0.000000000018 -1835.36596384 19 1.828874161005e+03 -7.268003866569e+03 2.137964016530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 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= 9.89D-15 1.01D-09 XBig12= 1.68D+02 3.44D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.89D-15 1.01D-09 XBig12= 4.39D+01 1.24D+00. 96 vectors produced by pass 2 Test12= 9.89D-15 1.01D-09 XBig12= 1.38D-01 6.51D-02. 96 vectors produced by pass 3 Test12= 9.89D-15 1.01D-09 XBig12= 4.32D-05 5.47D-04. 60 vectors produced by pass 4 Test12= 9.89D-15 1.01D-09 XBig12= 3.37D-09 6.10D-06. 6 vectors produced by pass 5 Test12= 9.89D-15 1.01D-09 XBig12= 3.34D-13 7.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.505 4.927 156.621 -4.795 -1.225 122.743 232.020 13.257 249.526 -4.116 -2.939 235.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.500S 2017-06-28T05:27:40.000+02:00 -100.69174 -100.69058 -76.50343 -18.79163 -18.74111 -14.03623 -14.02560 -9.97208 -9.97079 -9.96411 -9.95950 -9.95671 -9.95559 -9.92416 -9.91577 -9.17036 -9.16921 -6.99609 -6.99488 -6.98256 -6.98229 -6.98144 -6.98117 -6.47358 -4.69038 -4.68941 -4.68902 -0.95714 -0.89132 -0.85747 -0.84465 -0.77852 -0.76844 -0.73509 -0.69309 -0.68002 -0.65441 -0.60754 -0.58640 -0.58482 -0.55812 -0.52721 -0.48212 -0.47300 -0.46165 -0.44466 -0.43442 -0.42945 -0.42303 -0.41303 -0.40602 -0.39356 -0.37809 -0.37296 -0.36439 -0.36336 -0.35485 -0.34735 -0.34333 -0.33849 -0.33327 -0.32886 -0.30085 -0.26524 -0.26300 -0.25749 -0.25633 -0.25607 -0.24735 -0.24501 -0.22736 -0.21276 -0.04723 -0.02928 -0.02536 0.01221 0.03585 0.04722 0.05721 0.06175 0.06921 0.07539 0.08744 0.09330 0.09535 0.10062 0.10928 0.11609 0.11726 0.13014 0.13094 0.14695 0.14773 0.15563 0.16798 0.17175 0.17851 0.18232 0.18740 0.19146 0.19449 0.20176 0.21623 0.21770 0.23202 0.24421 0.26109 0.26658 0.27677 0.28174 0.29539 0.29955 0.30703 0.31969 0.32075 0.33928 0.34474 0.36600 0.37065 0.38408 0.39293 0.39822 0.40655 0.41834 0.43352 0.43775 0.46317 0.47026 0.49649 0.51745 0.57157 0.57724 0.58750 0.61264 0.61901 0.63252 0.65474 0.67916 0.70007 0.71359 0.71902 0.72845 0.74260 0.76319 0.78151 0.78956 0.79865 0.81787 0.84392 0.86010 0.87171 0.88452 0.92043 0.92320 0.93009 0.95141 0.96451 0.97945 0.98507 1.00122 1.02633 1.04164 1.04785 1.06218 1.06898 1.08309 1.10706 1.10869 1.13415 1.14312 1.16396 1.19199 1.21501 1.23982 1.24998 1.34497 1.37675 1.40217 1.43437 1.59009 1.68707 4.69376 4.72381 4.76540 5.90099 5.90197 5.90321 5.90577 5.91854 5.92181 6.31827 8.64347 8.67384 22.44089 22.46637 22.49025 22.54284 22.58375 22.60906 22.61813 22.62911 31.45237 31.49366 41.49487 41.52252 166.68764 217.51497 217.54997 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 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 H -0.056725 -0.064155 1.327812 -0.467099 -0.581935 -0.773515 -0.508602 0.011492 -0.372462 -0.310629 -0.724895 -0.268107 -0.312771 -0.571038 -0.564346 0.221113 0.227964 0.203806 0.351373 0.196473 0.242333 0.236939 0.272592 0.237386 0.267263 0.217953 0.228171 0.238384 0.262642 0.274167 0.266149 0.292267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl P O O N N C C C C C C C C -0.056725 -0.064155 1.327812 -0.467099 -0.581935 -0.422141 -0.508602 0.232605 0.059308 0.128177 -0.040386 0.241424 0.191878 -0.034230 -0.005930 0.00000 1.74766313e+00 -4.62590487e-01 -1.92222383e+00 1.59504690e+02 4.92690456e+00 1.56620550e+02 -4.79490316e+00 -1.22456577e+00 1.22743200e+02 -10.4523 -3.3496 0.0021 0.0028 0.0037 9.0313 13.0379 35.4603 45.1096 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 10.6773 35.4092 45.0642 54.7861 76.9654 81.6595 92.6723 104.4710 184.9024 198.1576 208.6973 214.5561 214.9052 230.1654 241.1460 270.5692 293.1317 313.0972 334.7029 371.8295 379.2557 418.8121 444.4163 472.2796 486.3654 543.3152 603.8701 657.7642 691.5508 698.2008 767.5636 774.1693 790.8665 826.7866 849.4731 938.3062 947.1728 952.4812 969.8105 996.9059 1028.1838 1029.9646 1042.6414 1046.6850 1065.0089 1096.6830 1109.3093 1126.9585 1163.9814 1193.6258 1206.2566 1229.2431 1234.9532 1254.6363 1257.6251 1290.3236 1294.6935 1314.5223 1326.8961 1345.0042 1349.6263 1357.5739 1368.7664 1380.4442 1394.9699 1434.1452 1445.4173 1453.1519 1456.5954 1460.3646 1471.4933 1471.9853 1477.9606 2957.9070 2975.2497 2982.4056 2989.8336 3003.2323 3017.8443 3057.2921 3060.7698 3061.8002 3074.2631 3079.6600 3082.7953 3086.9089 3092.6870 3146.3353 3150.7553 3546.4569 5.9663 15.0552 5.2783 5.9882 2.3484 2.8779 2.9301 3.9628 3.4366 3.9664 6.2864 3.6551 3.5147 1.3763 3.7509 2.4616 3.1745 3.3354 2.6929 5.2419 2.0793 3.5603 4.9454 3.3332 3.6557 2.6413 5.4383 8.8052 5.6243 4.5141 1.1607 1.1919 2.4228 3.1108 3.0601 2.9108 2.6282 1.7214 1.5325 1.4830 2.9239 2.8189 2.5279 4.0353 2.8544 2.4824 1.8167 2.1144 2.3568 2.0955 1.3008 1.5863 1.2355 1.1651 1.1541 1.1744 1.2312 1.3140 1.1755 1.2430 1.2100 1.2265 1.2625 1.3738 1.2204 1.0948 1.0834 1.0879 1.0881 1.0958 1.0512 1.0680 1.0519 1.0845 1.0660 1.0368 1.0599 1.0626 1.0609 1.1011 1.0579 1.0574 1.1002 1.0993 1.1038 1.0995 1.0997 1.1120 1.1116 1.0765 0.0004 0.0111 0.0063 0.0106 0.0082 0.0113 0.0148 0.0255 0.0692 0.0918 0.1613 0.0991 0.0956 0.0430 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