Gaussian 09 GINC-KIMIK2068 CBGUSER 000271112 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 281.6732999999998 0 1 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,8,7,9,6,19,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31ClSO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s2s6;s2;s8;s6;s6;s5;s9;s9;s10s12;s11s12;s13;s14;s1s17s18;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21856.inp" -scrdir="/scratch/" chk=000271112.chk nprocshared=4 mem=3GB #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 000271112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 7 8 5 5 12 7 10 11 20 21 9 22 23 13 14 15 24 16 25 15 16 17 26 18 27 28 29 19 30 19 31 1.7255 1.8245 1.8246 1.2208 1.2208 1.4766 1.4922 1.4069 1.4069 1.1071 1.1071 1.4929 1.1065 1.1065 1.4056 1.4056 1.3929 1.0909 1.3929 1.0909 1.4042 1.4042 1.3965 1.0901 1.3965 1.0901 1.0959 1.0959 1.3969 1.0901 1.3969 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 7 7 10 2 2 2 6 6 20 2 2 2 9 9 22 8 8 13 6 6 15 6 6 16 5 5 15 9 9 17 9 9 18 10 10 12 11 11 12 13 13 19 14 14 19 1 1 17 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 4 12 12 10 11 11 6 20 21 20 21 21 9 22 23 22 23 23 13 14 14 15 24 24 16 25 25 15 16 16 17 26 26 18 27 27 12 28 28 12 29 29 19 30 30 19 31 31 17 18 18 102.1548 124.6754 117.6623 117.6621 120.0818 120.082 119.8361 104.2307 110.6444 110.644 112.4268 112.4274 106.5482 104.0195 110.7287 110.729 112.3677 112.3667 106.7078 120.1161 120.1156 119.7679 120.2926 120.0611 119.643 120.2926 120.0612 119.6429 119.4682 119.4684 121.0632 120.355 120.1222 119.5216 120.355 120.1219 119.5218 119.2568 121.0079 119.7352 119.2569 121.0078 119.7353 118.7655 120.6503 120.584 118.7655 120.6503 120.584 119.0052 119.0051 121.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 3 3 4 4 10 10 10 11 11 11 7 7 11 11 7 7 10 10 2 2 22 22 23 23 8 8 14 14 8 8 13 13 6 6 24 24 6 6 25 25 5 5 16 16 5 5 15 15 9 9 26 26 9 9 27 27 13 13 30 30 14 14 31 31 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 7 7 7 8 8 8 12 12 12 12 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 9 22 23 15 16 15 16 2 20 21 2 20 21 15 24 15 24 16 25 16 25 13 14 13 14 13 14 17 26 17 26 18 27 18 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 17 -179.9974 -58.9239 58.9285 -179.9992 -59.0771 59.0797 0.131 179.9987 179.9893 -0.1429 89.9587 -29.9195 -150.1632 -89.9776 150.1442 29.9005 179.8302 -0.8337 -0.2334 179.1027 -179.8301 0.8338 0.2335 -179.1027 89.9028 -89.8651 -29.9148 150.3173 -150.2797 29.9524 179.8503 -0.5512 -0.381 179.2175 -179.8504 0.5511 0.3809 -179.2177 -0.09 179.8709 -179.4288 0.5321 0.0897 -179.8713 179.4286 -0.5324 -179.7138 0.3248 0.4205 -179.5408 179.714 -0.3245 -0.4204 179.5411 0.1008 179.9445 -179.5001 0.3436 -0.1006 -179.9442 179.5003 -0.3433 -179.8289 0.1864 0.3273 -179.6574 179.8288 -0.1865 -0.3274 179.6572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8500 LenP2D= 26629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.53D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00092 0.00203 0.00330 0.00675 0.01543 0.01579 0.01660 0.02012 0.02032 0.02065 0.02070 0.02073 0.02086 0.02102 0.02104 0.02114 0.02127 0.02130 0.02132 0.02134 0.02135 0.02143 0.06292 0.06388 0.06589 0.07120 0.09853 0.10392 0.11377 0.13742 0.14083 0.15706 0.15951 0.15990 0.15999 0.16001 0.16005 0.16020 0.16056 0.16565 0.21247 0.21980 0.22039 0.22096 0.22656 0.23040 0.23546 0.24172 0.24272 0.24911 0.24990 0.25000 0.25004 0.25083 0.27821 0.29960 0.31771 0.32924 0.32946 0.32983 0.33030 0.33314 0.34055 0.34146 0.34393 0.34719 0.34722 0.34800 0.34804 0.34814 0.35056 0.38367 0.41569 0.41722 0.41781 0.43359 0.44638 0.44758 0.44960 0.45479 0.46047 0.46143 0.47344 0.48034 0.77470 0.94983 RFO step: Lambda=-4.79518112D-09. 1 2 0.00048131 0.00000027 0.00000008 0.00000001 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 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 3.44623 3.62273 3.62727 2.44107 2.44114 2.80301 2.84957 2.68411 2.68569 2.08393 2.08538 2.85069 2.08508 2.08444 2.68163 2.68117 2.66069 2.07012 2.65877 2.06998 2.66795 2.66930 2.66825 2.07112 2.66866 2.07116 2.06548 2.06542 2.66166 2.06674 2.66129 2.06667 1.70263 2.16436 2.05953 2.05930 2.10432 2.10225 2.07652 1.90858 1.87785 1.86545 1.94996 1.94733 1.91143 1.91350 1.86552 1.86970 1.95090 1.95010 1.91045 2.10546 2.10661 2.07108 2.11126 2.08478 2.08714 2.11121 2.08366 2.08831 2.07728 2.07640 2.12950 2.11353 2.08871 2.08094 2.11346 2.08933 2.08039 2.06880 2.12922 2.08516 2.06904 2.12949 2.08466 2.07061 2.11016 2.10241 2.07068 2.11000 2.10251 2.07818 2.07803 2.12697 3.03654 -1.12555 0.92605 3.13921 -1.02636 1.02003 -0.00176 3.14103 3.13926 -0.00115 1.64677 -0.43016 -2.57647 -1.48015 2.72610 0.57979 -3.13488 0.00448 -0.00774 3.13161 3.13534 -0.00232 0.00819 -3.12947 1.53489 -1.59798 -0.53048 2.61983 -2.67822 0.47209 -3.14137 -0.00201 -0.00832 3.13104 3.14132 0.00150 0.00828 -3.13155 0.00225 -3.13859 -3.13710 0.00525 -0.00312 3.13837 3.13453 -0.00717 -3.13734 0.00352 0.00302 -3.13931 3.13777 -0.00372 -0.00259 3.13910 0.00277 -3.13775 -3.13660 0.00606 -0.00270 3.13817 3.13714 -0.00518 -3.13636 0.00306 0.00417 -3.13959 3.13632 -0.00310 -0.00455 3.13921 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 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0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 3.44622 3.62272 3.62730 2.44107 2.44118 2.80306 2.84958 2.68410 2.68568 2.08392 2.08537 2.85069 2.08507 2.08442 2.68161 2.68117 2.66071 2.07012 2.65877 2.06997 2.66792 2.66930 2.66826 2.07112 2.66865 2.07116 2.06547 2.06542 2.66163 2.06673 2.66129 2.06666 1.70271 2.16433 2.05955 2.05931 2.10426 2.10228 2.07656 1.90850 1.87792 1.86540 1.94998 1.94735 1.91146 1.91341 1.86551 1.86971 1.95091 1.95011 1.91051 2.10545 2.10661 2.07109 2.11125 2.08478 2.08715 2.11120 2.08365 2.08833 2.07727 2.07635 2.12957 2.11353 2.08871 2.08094 2.11345 2.08933 2.08040 2.06875 2.12925 2.08519 2.06901 2.12955 2.08462 2.07059 2.11015 2.10244 2.07067 2.11001 2.10251 2.07818 2.07801 2.12700 3.03592 -1.12616 0.92549 3.13943 -1.02617 1.02028 -0.00194 3.14085 3.13906 -0.00134 1.64628 -0.43069 -2.57707 -1.48062 2.72559 0.57921 -3.13483 0.00452 -0.00771 3.13164 3.13535 -0.00233 0.00821 -3.12946 1.53516 -1.59773 -0.53015 2.62014 -2.67800 0.47230 -3.14137 -0.00203 -0.00831 3.13103 3.14134 0.00152 0.00829 -3.13154 0.00219 -3.13864 -3.13715 0.00520 -0.00317 3.13832 3.13449 -0.00720 -3.13731 0.00354 0.00305 -3.13928 3.13780 -0.00369 -0.00256 3.13913 0.00276 -3.13776 -3.13660 0.00607 -0.00270 3.13817 3.13713 -0.00518 -3.13635 0.00308 0.00417 -3.13959 3.13632 -0.00311 -0.00456 3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001899 0.000481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.230544e-09 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 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 7 8 5 5 12 7 10 11 20 21 9 22 23 13 14 15 24 16 25 15 16 17 26 18 27 28 29 19 30 19 31 1.8237 1.9171 1.9195 1.2918 1.2918 1.4833 1.5079 1.4204 1.4212 1.1028 1.1035 1.5085 1.1034 1.103 1.4191 1.4188 1.408 1.0955 1.407 1.0954 1.4118 1.4125 1.412 1.096 1.4122 1.096 1.093 1.093 1.4085 1.0937 1.4083 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 4 7 7 10 2 2 2 6 6 20 2 2 2 9 9 22 8 8 13 6 6 15 6 6 16 5 5 15 9 9 17 9 9 18 10 10 12 11 11 12 13 13 19 14 14 19 1 1 17 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 4 12 12 10 11 11 6 20 21 20 21 21 9 22 23 22 23 23 13 14 14 15 24 24 16 25 25 15 16 16 17 26 26 18 27 27 12 28 28 12 29 29 19 30 30 19 31 31 17 18 18 97.5537 124.0085 118.0021 117.9894 120.5685 120.4502 118.9761 109.3536 107.5929 106.8825 111.7247 111.5737 109.517 109.6354 106.8866 107.1259 111.7781 111.7322 109.4605 120.6341 120.7 118.6641 120.9662 119.4493 119.5844 120.9635 119.385 119.6512 119.0195 118.9689 122.0116 121.0962 119.6743 119.2293 121.0926 119.7097 119.1976 118.5336 121.9956 119.4709 118.5473 122.0106 119.4421 118.6374 120.9032 120.4593 118.6411 120.894 120.4649 119.0707 119.0626 121.8666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 3 3 4 4 10 10 10 11 11 11 7 7 11 11 7 7 10 10 2 2 22 22 23 23 8 8 14 14 8 8 13 13 6 6 24 24 6 6 25 25 5 5 16 16 5 5 15 15 9 9 26 26 9 9 27 27 13 13 30 30 14 14 31 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 7 7 7 8 8 8 12 12 12 12 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 9 22 23 15 16 15 16 2 20 21 2 20 21 15 24 15 24 16 25 16 25 13 14 13 14 13 14 17 26 17 26 18 27 18 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 173.9808 -64.4895 53.0587 179.8634 -58.8059 58.4434 -0.1007 179.9676 179.8661 -0.0656 94.353 -24.6465 -147.621 -84.8063 156.1942 33.2197 -179.6152 0.2565 -0.4436 179.4281 179.6418 -0.133 0.4692 -179.3055 87.9429 -91.5577 -30.3944 150.105 -153.4508 27.0487 -179.9871 -0.115 -0.4765 179.3956 179.9844 0.0857 0.4742 -179.4245 0.1288 -179.8278 -179.7427 0.3006 -0.1787 179.8152 179.5954 -0.4107 -179.7564 0.2014 0.1732 -179.869 179.7811 -0.2129 -0.1485 179.8575 0.159 -179.7801 -179.7137 0.3472 -0.1544 179.8041 179.7448 -0.2967 -179.7002 0.1754 0.2391 -179.8853 179.698 -0.1777 -0.2607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.6732999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,8,7,9,6,19,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31ClSO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s2s6;s2;s8;s6;s6;s5;s9;s9;s10s12;s11s12;s13;s14;s1s17s18;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.681605 0.000000 12.755211 7.089115 0.000000 12.755558 7.089260 2.162609 0.000000 12.252780 6.458517 1.220848 1.220849 0.000000 9.233101 2.625604 4.951807 4.951806 4.265520 0.000000 8.440716 1.824490 6.416219 6.416219 5.757667 1.492158 0.000000 5.997393 1.824570 8.834395 8.834527 8.212028 4.131126 2.838951 0.000000 4.504486 2.622515 9.609612 9.609817 9.013993 5.224427 4.129515 1.492911 0.000000 9.741015 3.406949 4.129356 4.724113 3.762719 1.406933 2.512082 4.934707 5.929675 0.000000 9.741331 3.407158 4.724113 4.129356 3.762719 1.406932 2.512083 4.934886 5.929915 2.434864 0.000000 11.113034 5.052556 2.311889 2.311888 1.476642 2.788885 4.281038 6.772726 7.644140 2.413273 2.413272 0.000000 3.989058 3.402221 10.233546 9.973536 9.527714 5.928083 4.931803 2.512003 1.405570 6.800062 6.350073 8.208078 0.000000 3.989056 3.401801 9.972608 10.233102 9.527042 5.927636 4.931532 2.512000 1.405572 6.349293 6.799828 8.207457 2.431668 0.000000 10.677497 4.576394 2.737877 3.575444 2.488463 2.428307 3.792703 6.226271 7.123160 1.392904 2.809574 1.404228 7.897836 7.511398 0.000000 10.677789 4.576552 3.575443 2.737876 2.488462 2.428306 3.792704 6.226416 7.123361 2.809574 1.392905 1.404225 7.512223 7.897482 2.445116 0.000000 2.695523 4.574319 11.143620 10.904243 10.476827 7.123796 6.226122 3.796556 2.430985 7.899958 7.514287 9.229272 1.396487 2.809194 8.924172 8.583183 0.000000 2.695523 4.574003 10.903318 11.143274 10.476210 7.123420 6.225904 3.796553 2.430986 7.513556 7.899817 9.228714 2.809195 1.396485 8.582395 8.923911 2.443343 0.000000 1.725455 5.036828 11.441000 11.441305 10.904106 7.631028 6.758678 4.271948 2.779037 8.196744 8.197042 9.681879 2.403934 2.403933 9.216362 9.216631 1.396872 1.396874 0.000000 8.760427 2.445159 6.766998 7.044836 6.262623 2.170883 1.107120 3.016932 4.382700 2.689377 3.399054 4.812492 5.400329 4.984611 4.058408 4.561764 6.682321 6.349445 7.064140 0.000000 8.760425 2.445154 7.044890 6.766968 6.262636 2.170890 1.107120 3.016968 4.382715 3.399120 2.689314 4.812504 4.984788 5.400184 4.561818 4.058371 6.349582 6.682197 7.064141 1.774725 0.000000 6.498536 2.445911 9.257671 9.048011 8.529893 4.385672 3.019429 1.106482 2.170329 5.404315 4.988478 7.078390 2.688674 3.398129 6.683090 6.350102 4.061419 4.564445 4.802837 3.296054 2.777264 0.000000 6.498514 2.445917 9.047868 9.257730 8.529855 4.385668 3.019458 1.106484 2.170318 4.988313 5.404441 7.078359 3.398003 2.688802 6.349956 6.683179 4.564345 4.061495 4.802818 2.777256 3.296148 1.775547 0.000000 9.565216 3.489466 4.793922 5.686746 4.638791 2.169575 2.723546 4.789783 5.767229 1.090865 3.424236 3.402995 6.812586 5.990340 2.152489 3.900382 7.882164 7.179886 8.023002 2.493390 3.727744 5.393378 4.626647 0.000000 9.565789 3.489830 5.686745 4.793920 4.638790 2.169574 2.723550 4.790114 5.767668 3.424237 1.090864 3.402993 5.991305 6.812617 3.900382 2.152488 7.180823 7.882302 8.023544 3.727650 2.493260 4.626944 5.393623 4.326899 0.000000 4.849123 3.488506 10.165753 9.695097 9.355996 5.769432 4.790098 2.724125 2.168401 6.816456 5.994829 8.038260 1.090143 3.421056 7.884078 7.182500 2.153808 3.899306 3.393057 5.391994 4.625938 2.492917 3.727271 6.972367 5.468861 0.000000 4.849126 3.487774 9.693617 10.164745 9.354776 5.768612 4.789597 2.724116 2.168403 5.993610 6.815815 8.037129 3.421056 1.090145 7.181176 7.883250 3.899308 2.153811 3.393061 4.625600 5.391725 3.727457 2.493177 5.467470 6.972029 4.324279 0.000000 11.221765 5.382229 2.427906 3.905635 2.694977 3.428360 4.681456 6.988406 7.827346 2.171128 3.905291 2.167781 8.683678 8.054354 1.095861 3.432606 9.649495 9.084519 9.814462 4.775804 5.521684 7.538366 7.010165 2.497011 4.996082 8.763203 7.619810 0.000000 11.222259 5.382467 3.905636 2.427908 2.694979 3.428358 4.681457 6.988633 7.827672 3.905292 2.171128 2.167780 8.055347 8.683451 3.432608 1.095862 9.085507 9.649382 9.814909 5.521610 4.775741 7.010387 7.538517 4.996083 2.497008 7.621324 8.762490 4.327760 0.000000 2.845957 5.371746 11.751101 11.346590 11.021022 7.819333 6.979152 4.676121 3.422627 8.677752 8.048661 9.819510 2.165767 3.899222 9.641988 9.077513 1.090076 3.428139 2.165414 7.528599 7.000482 4.769219 5.515606 8.753419 7.610742 2.489404 4.989318 10.410371 9.469595 0.000000 2.845956 5.371269 11.345201 11.750341 11.019983 7.818727 6.978808 4.676117 3.422628 8.047637 8.677353 9.818581 3.899222 2.165766 9.076360 9.641404 3.428139 1.090077 2.165416 7.000267 7.528401 5.515746 4.769345 7.609526 8.753335 4.989317 2.489408 9.468198 10.409927 4.323530 0.000000 0.7780659 0.0888824 0.0857535 -9.97020 -9.96732 -9.94889 -9.94400 -9.94031 -9.93709 -9.93707 -9.93296 -9.93294 -9.93271 -9.92333 -9.92330 -9.92272 -9.92271 -9.19193 -7.69366 -7.01718 -7.00387 -7.00324 -5.71759 -5.71168 -5.70186 -1.17215 -1.00143 -0.83733 -0.82864 -0.79575 -0.77552 -0.74313 -0.71244 -0.70428 -0.70217 -0.65786 -0.61629 -0.58355 -0.57692 -0.56941 -0.54026 -0.53824 -0.50237 -0.50020 -0.47532 -0.46334 -0.45315 -0.45013 -0.43682 -0.43339 -0.42139 -0.41743 -0.40747 -0.40057 -0.39201 -0.38809 -0.36917 -0.36611 -0.35628 -0.35064 -0.33035 -0.32769 -0.32583 -0.30430 -0.29318 -0.27670 -0.27596 -0.26031 -0.25966 -0.25568 -0.24914 -0.24182 -0.22107 -0.20388 -0.12371 -0.06385 -0.06014 -0.05435 -0.04173 -0.00095 0.01816 0.05147 0.06286 0.06501 0.08081 0.09359 0.09934 0.11231 0.12033 0.12134 0.12483 0.13050 0.13461 0.14050 0.15301 0.15376 0.15685 0.15822 0.17141 0.17881 0.19189 0.19664 0.21422 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202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97428 1.01008 1.08670 0.92513 1.79121 1.80364 1.79418 0.22800 0.22687 0.22789 0.77957 0.93909 0.81592 0.70803 0.95339 0.77674 0.74107 1.22731 0.97800 1.00841 1.07799 0.86299 1.78766 1.81263 1.79546 0.21287 0.20874 0.21159 0.55897 0.88127 0.66056 0.28204 0.92877 0.51317 1.13260 0.85894 0.98190 0.90727 1.21467 1.01889 1.11651 0.37115 0.22311 0.36236 1.13260 0.85894 0.98190 0.90727 1.21458 1.02203 1.11346 0.37109 0.22496 0.36056 1.15949 0.83052 0.90157 0.55712 1.01962 0.96691 0.99790 0.22017 0.04309 0.26378 1.17440 0.81393 0.75868 0.38723 0.85613 0.93087 0.80058 -0.03864 -0.23247 0.07059 1.17421 0.81414 0.71115 0.85979 0.85215 0.96009 0.88727 0.07863 0.36195 0.14738 1.17422 0.81413 0.71244 0.85714 0.84081 0.95892 0.89559 0.08106 0.36139 0.14840 1.17435 0.81399 0.75285 0.37361 0.84502 0.92568 0.83384 0.01901 -0.22684 0.01402 1.17436 0.81402 0.75334 0.54463 0.87791 0.93778 0.81179 0.09065 0.13780 0.19540 1.17436 0.81402 0.75334 0.54463 0.87791 0.93803 0.81154 0.09066 0.13951 0.19372 1.17436 0.81397 0.76810 0.36050 0.80091 0.95992 0.82795 0.03636 -0.22627 0.14807 1.17438 0.81403 0.75502 0.53122 0.85497 0.93666 0.83110 0.11846 0.15937 0.17686 1.17438 0.81403 0.75502 0.53121 0.85498 0.93640 0.83135 0.11850 0.15734 0.17876 1.17437 0.81402 0.75533 0.54937 0.88166 0.94408 0.79871 0.13010 0.12391 0.18291 1.17437 0.81402 0.75533 0.54937 0.88167 0.94356 0.79922 0.13012 0.12294 0.18387 1.17435 0.81406 0.75330 0.50203 0.86387 0.92831 0.83947 0.11005 0.07446 0.14729 1.17435 0.81406 0.75330 0.50204 0.86385 0.92882 0.83898 0.10994 0.07699 0.14488 1.17438 0.81398 0.75579 0.60672 0.81110 0.96823 0.81695 0.06874 0.01324 0.11754 0.50851 0.22312 0.50851 0.22312 0.50931 0.22373 0.50931 0.22372 0.51589 0.23279 0.51589 0.23280 0.51739 0.23763 0.51739 0.23761 0.50664 0.21006 0.50664 0.21005 0.51377 0.22914 0.51377 0.22914 -3.5597 0.0403 -5.1657 6.2735 -169.4795 -113.1323 -125.2067 0.0582 -7.7541 0.0912 -33.5400 22.8072 10.7328 0.0582 -7.7541 0.0912 7.4257 0.4480 -53.5548 29.8928 0.9217 -116.7545 43.6448 0.1066 -19.7744 -0.0951 -15835.4791 -645.4610 -1201.4325 1.2516 -193.0838 -0.9597 2.5408 270.4586 1.9092 -2249.0177 -2676.2648 -321.9086 3.3200 39.0370 -1.4878 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 0 281.6732999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,8,7,9,6,19,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31ClSO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s2s6;s2;s8;s6;s6;s5;s9;s9;s10s12;s11s12;s13;s14;s1s17s18;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034488 0.000000 13.946342 7.381366 0.000000 13.801535 7.333936 2.281235 0.000000 13.299329 6.682876 1.291760 1.291796 0.000000 9.832870 2.804458 5.034277 5.033423 4.296557 0.000000 8.785739 1.917065 6.512283 6.510740 5.804466 1.507925 0.000000 6.152175 1.919469 9.138104 9.057051 8.427680 4.260685 2.885644 0.000000 4.643657 2.811761 10.183431 10.080038 9.484887 5.513581 4.266651 1.508519 0.000000 10.543223 3.648914 4.183386 4.803882 3.779320 1.420368 2.543580 5.168908 6.356890 0.000000 10.336039 3.545553 4.803880 4.181453 3.778583 1.421207 2.542801 5.015086 6.178226 2.448082 0.000000 12.039807 5.269603 2.380752 2.380625 1.483290 2.813278 4.321180 6.970467 8.074848 2.423770 2.423688 0.000000 4.105537 3.588261 10.821546 10.449498 10.009755 6.227958 5.092263 2.543801 1.419057 7.226687 6.613410 8.648385 0.000000 4.105555 3.627508 10.758326 10.902745 10.196853 6.317819 5.112264 2.544424 1.418813 6.919024 7.157896 8.812273 2.440959 0.000000 11.637649 4.833568 2.776253 3.652303 2.495022 2.461261 3.841384 6.483756 7.610842 1.407975 2.833556 1.411817 8.388825 8.175210 0.000000 11.448096 4.754713 3.652611 2.775308 2.494984 2.461079 3.840035 6.359904 7.460217 2.833414 1.406962 1.412533 7.861130 8.379546 2.470371 0.000000 2.793870 4.797689 11.924987 11.561120 11.139645 7.512384 6.431765 3.846319 2.465181 8.441105 7.879045 9.824625 1.411979 2.829125 9.562846 9.065401 0.000000 2.793599 4.827482 11.867274 11.975964 11.309631 7.587834 6.447903 3.846868 2.465112 8.177098 8.345334 9.970564 2.829032 1.412196 9.374525 9.522396 2.462022 0.000000 1.823666 5.290537 12.393993 12.261746 11.726797 8.091769 6.990286 4.328527 2.820010 8.842449 8.642034 10.412907 2.425656 2.425723 9.989693 9.810577 1.408488 1.408295 0.000000 8.997112 2.483791 6.838330 7.141339 6.298813 2.172780 1.102770 3.044065 4.453620 2.688716 3.434771 4.841276 5.500471 5.074184 4.080897 4.610436 6.808871 6.466538 7.196763 0.000000 8.922844 2.474203 7.128559 6.844946 6.295676 2.171488 1.103535 2.918907 4.352909 3.408425 2.718123 4.838715 4.994141 5.399405 4.590450 4.098387 6.393345 6.717549 7.116142 1.801949 0.000000 6.640407 2.476331 9.354201 9.053567 8.535743 4.360929 2.976218 1.103378 2.174430 5.470479 4.899919 7.077627 2.712413 3.418633 6.751791 6.293253 4.100803 4.602723 4.847537 3.290114 2.590651 0.000000 6.640211 2.479515 9.260772 9.401905 8.659105 4.423173 2.976151 1.103037 2.173600 5.133657 5.403971 7.188042 3.427654 2.699647 6.518411 6.734461 4.609394 4.092499 4.847197 2.720147 3.121357 1.801410 0.000000 10.373837 3.738181 4.842321 5.774916 4.661253 2.178866 2.747518 5.064467 6.223665 1.095460 3.440443 3.419107 7.261355 6.591353 2.169191 3.928855 8.438565 7.864493 8.682399 2.467933 3.727220 5.515963 4.822585 0.000000 9.994484 3.554863 5.775150 4.840935 4.660981 2.178860 2.744715 4.779984 5.893370 3.439789 1.095384 3.419490 6.134734 7.027116 3.928908 2.168938 7.409084 8.169666 8.314095 3.766882 2.525970 4.461840 5.319062 4.343992 0.000000 4.963214 3.626027 10.593148 10.010978 9.682868 5.986228 4.919943 2.752122 2.180561 7.133084 6.165684 8.340603 1.095988 3.436393 8.240617 7.410519 2.169376 3.924998 3.418112 5.488634 4.632883 2.516947 3.762409 7.316326 5.538223 0.000000 4.962817 3.695803 10.478759 10.838317 10.025308 6.152502 4.957622 2.753884 2.180744 6.568443 7.167853 8.641525 3.436695 1.096013 7.849993 8.361843 3.925115 2.169248 3.417941 4.701873 5.382526 3.748118 2.493522 6.084007 7.182984 4.346085 0.000000 12.296825 5.658033 2.430527 3.973789 2.691380 3.462327 4.734271 7.289934 8.376908 2.192685 3.926192 2.169393 9.232657 8.806066 1.093007 3.449717 10.363736 9.982391 10.685404 4.800253 5.550210 7.647019 7.228657 2.528078 5.021549 9.164092 8.384215 0.000000 11.981051 5.539969 3.973004 2.428589 2.690514 3.462360 4.732769 7.096470 8.136232 3.926010 2.191897 2.169700 8.379042 9.137202 3.449367 1.092976 9.547827 10.225373 10.390652 5.578542 4.828049 6.927623 7.568588 5.021450 2.528363 7.822969 9.211870 4.333240 0.000000 2.922475 5.584022 12.524914 11.993097 11.675179 8.198940 7.186193 4.727812 3.458812 9.202533 8.407665 10.404045 2.185410 3.922763 10.265145 9.551860 1.093672 3.449482 2.177549 7.662193 7.057157 4.812262 5.566182 9.291123 7.838774 2.508926 5.018736 11.106657 9.928335 0.000000 2.922186 5.628931 12.427411 12.691218 11.959937 8.320453 7.211462 4.728466 3.458623 8.771248 9.167446 10.646054 3.922631 2.185475 9.953389 10.306842 3.449513 1.093633 2.177402 7.119115 7.570078 5.556105 4.799915 8.354321 9.075453 5.018581 2.508455 10.471442 11.055370 4.347223 0.000000 0.9771742 0.0767676 0.0757823 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8287 LenP2D= 25915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1602.35041085035 -1602.37877406681 -0.028363216462 -1602.73755800574 -0.358783938934 -1602.74625413944 -0.008696133693 -1602.77317876887 -0.026924629439 -1602.77499015022 -0.001811381344 -1602.77519291087 -0.000202760648 -1602.77519861792 -0.000005707053 -1602.77516757829 0.000031039633 -1602.77515944459 0.000008133702 -1602.77516824438 -0.000008799790 -1602.77516841530 -0.000000170920 -1602.77516845572 -0.000000040426 -1602.77516845805 -0.000000002333 -1602.77516845819 -0.000000000133 -1602.77516845822 -0.000000000033 -1602.77516846 16 1.598095662169e+03 -6.701965792979e+03 2.037413115248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40049014e+00 1.58566833e-02 -2.03233498e+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 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.034877998 -0.000238912 0.029774491 0.001982949 -0.000215344 0.027514202 0.035719522 -0.086461653 0.022272172 0.035740830 0.086100123 0.023585862 -0.057602946 0.000291998 -0.037151890 0.004438450 0.000088183 -0.011104325 0.007789648 0.000173564 -0.022724065 -0.010870925 0.000154483 -0.020238309 -0.005693925 0.000080553 -0.009931091 -0.003470566 -0.003407008 -0.001203680 -0.003475268 0.003417638 -0.001141692 -0.010245974 0.000047712 -0.006140943 0.002464041 0.003838145 -0.001778697 0.002467845 -0.003806227 -0.001834543 0.010426788 -0.010414291 0.007028120 0.010429600 0.010311901 0.007193935 -0.000808011 0.007703241 0.001502602 -0.000802982 -0.007729019 0.001387252 0.016996205 0.000112463 -0.014475189 0.000381573 -0.000830376 0.003131087 0.000383926 0.000785888 0.003138978 0.000492385 0.000961166 0.002664875 0.000487829 -0.001004396 0.002646776 -0.001540261 -0.001964023 -0.001555939 -0.001541784 0.001987689 -0.001526824 0.001652187 0.002861809 -0.001814261 0.001653420 -0.002834155 -0.001859022 0.000389039 0.001963410 0.000052730 0.000386186 -0.001962517 0.000023288 -0.001676995 0.001859866 0.001297595 -0.001674789 -0.001871911 0.001266506 0.086461653 0.017640530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1602.80155839101 -1602.80159369249 -0.000035301483 -1602.80159378976 -0.000000097272 -1602.80159363212 0.000000157640 -1602.80159385422 -0.000000222095 -1602.80159392506 -0.000000070846 -1602.80159392573 -0.000000000663 -1602.80159392576 -0.000000000035 -1602.80159392576 -0.000000000001 -1602.80159393 9 1.596809517510e+03 -6.611795212184e+03 1.993140356966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709892 -88.094156 -18.802041 -18.802022 -14.212847 -9.980879 -9.978514 -9.957148 -9.952796 -9.949207 -9.944282 -9.943990 -9.941734 -9.940635 -9.940332 -9.932297 -9.932275 -9.931088 -9.930964 -9.188905 -7.694339 -7.014658 -7.000976 -7.000568 -5.718140 -5.713517 -5.702679 -1.111070 -0.955701 -0.825595 -0.821071 -0.780826 -0.766925 -0.733586 -0.713186 -0.702088 -0.700633 -0.659028 -0.618628 -0.586777 -0.576843 -0.574924 -0.542158 -0.539505 -0.500049 -0.472971 -0.470313 -0.464489 -0.449974 -0.448441 -0.433929 -0.429697 -0.423505 -0.410014 -0.406640 -0.402025 -0.391987 -0.389043 -0.374181 -0.362424 -0.356290 -0.348763 -0.334467 -0.330391 -0.328262 -0.307458 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0.54104 0.20842 -1.18801 0.08149 0.82088 -0.98534 -0.53840 -0.95695 -1.33769 -0.06804 -0.24533 0.13930 -1.80273 0.61158 -1.25287 -0.99304 1.06521 -2.11994 0.85982 -1.32076 0.29559 -1.69986 1.87251 -0.00768 -0.00036 0.02193 0.06521 0.03773 -0.00119 -0.08883 -0.03546 -0.03771 -0.25164 -0.04433 -0.04523 -0.08529 0.02549 -0.01716 -0.14166 -0.02053 -0.02759 0.00317 -0.01646 -0.01026 -0.00581 0.01255 0.08283 -0.00067 -0.00090 0.00030 -0.00645 -0.05159 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97459 1.01042 1.08817 0.92831 1.78758 1.80337 1.79657 0.22862 0.22723 0.22818 0.72879 0.93156 0.84056 0.67937 0.96996 0.86166 0.74110 1.22726 0.97865 1.00832 1.07918 0.88861 1.78695 1.81279 1.79369 0.21333 0.20911 0.21237 0.54392 0.87848 0.62964 0.33024 0.95208 0.52732 1.13276 0.85882 0.99136 0.93095 1.19984 0.99495 1.09059 0.37877 0.25058 0.37978 1.13276 0.85882 0.99137 0.93099 1.24789 0.95986 1.07760 0.40471 0.23162 0.37280 1.15967 0.83046 0.89546 0.64485 0.99710 0.94112 0.96878 0.20346 0.04588 0.28628 1.17444 0.81397 0.75935 0.40097 0.86658 0.92146 0.77933 -0.09192 -0.24172 0.11968 1.17430 0.81415 0.71124 0.86868 0.83423 0.96039 0.85935 0.08605 0.33729 0.16515 1.17432 0.81414 0.71260 0.86633 0.82194 0.95805 0.86822 0.09198 0.33432 0.16536 1.17439 0.81403 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0.50643 0.20654 0.50643 0.20679 0.51118 0.23106 0.51119 0.23102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.052786 0.186954 -0.208408 -0.208432 0.026935 0.497854 -0.810827 -0.807255 0.497960 -0.352668 -0.335160 0.371906 -0.357983 -0.365867 -0.348049 -0.348660 -0.206505 -0.205240 -0.101229 0.266451 0.263467 0.263468 0.263303 0.247853 0.249637 0.242397 0.241524 0.287038 0.286774 0.257758 0.257790 0.00000 -1.48148053e+00 -6.99033897e-02 -1.93504874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7655 -0.1777 -4.9184 6.1969 -181.1187 -112.9940 -126.1366 -0.9730 -6.1942 0.8111 -41.0356 27.0891 13.9465 -0.9730 -6.1942 0.8111 -20.3757 -4.2912 -32.7931 31.4397 -18.0004 -115.0434 57.8360 -2.6291 -15.8111 -4.2735 -19160.2376 -660.4595 -874.1159 12.2870 -149.0406 -7.4797 -30.8703 299.1202 -38.2857 -2589.7331 -2963.6018 -269.5630 -11.9694 50.2458 -4.1308 0 -1602.8015939 7.689E-9 8.259E-6 -30.5089559,20.140106,10.3688499,-0.7234076,-4.605223,0.6030001 C01 [X(C14H12Cl1N1O2S1)] -1.4814805 -0.0699034 -1.9350487 @ -0.000003010 -0.000004931 0.000001294 0.000004160 0.000000103 -0.000000364 0.000002306 -0.000002304 -0.000001177 0.000013099 0.000006231 0.000011419 -0.000007723 -0.000032244 -0.000002952 0.000009303 0.000008897 0.000012189 -0.000002051 -0.000005192 -0.000010918 -0.000006594 0.000008124 -0.000015994 -0.000000613 0.000007843 0.000009372 -0.000015216 0.000002578 -0.000011072 0.000001500 -0.000004541 0.000004671 -0.000022527 -0.000012387 -0.000011684 0.000005875 -0.000003529 -0.000001014 -0.000001048 0.000002465 -0.000004131 0.000016453 -0.000006610 0.000003376 -0.000000535 0.000006345 0.000006053 -0.000011651 -0.000003229 0.000013881 -0.000005870 -0.000002057 -0.000003401 0.000018773 0.000005774 -0.000011963 0.000001761 0.000010244 -0.000003028 -0.000002520 0.000007535 0.000007215 0.000001979 0.000007641 0.000007834 -0.000000260 0.000009305 0.000000831 -0.000000947 0.000001872 -0.000009691 -0.000000086 -0.000001322 0.000008302 0.000001370 0.000001935 0.000008796 -0.000001367 0.000004746 -0.000008462 -0.000003115 -0.000002894 -0.000007735 0.000005864 -0.000009955 0.000010180 0.000003407 -0.000002467 0.000006950 -0.000000719 0.000002023 -0.000008776 281.6732999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,8,7,9,6,19,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31ClSO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s2s6;s2;s8;s6;s6;s5;s9;s9;s10s12;s11s12;s13;s14;s1s17s18;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000271112 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.6732999999998 0 1 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,8,7,9,6,19,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31ClSO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s2s6;s2;s8;s6;s6;s5;s9;s9;s10s12;s11s12;s13;s14;s1s17s18;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11006.inp" -scrdir="/scratch/" chk=000271112-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000124 0.000039 0.086727 0.030935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.0437494737 230 528 230 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.6732999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,8,7,9,6,19,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31ClSO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s2s6;s2;s8;s6;s6;s5;s9;s9;s10s12;s11s12;s13;s14;s1s17s18;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034488 0.000000 13.946342 7.381366 0.000000 13.801535 7.333936 2.281235 0.000000 13.299329 6.682876 1.291759 1.291796 0.000000 9.832870 2.804457 5.034276 5.033423 4.296557 0.000000 8.785739 1.917066 6.512283 6.510740 5.804467 1.507925 0.000000 6.152175 1.919469 9.138103 9.057050 8.427680 4.260684 2.885644 0.000000 4.643657 2.811761 10.183430 10.080038 9.484887 5.513581 4.266651 1.508519 0.000000 10.543223 3.648914 4.183385 4.803882 3.779320 1.420368 2.543580 5.168908 6.356890 0.000000 10.336039 3.545553 4.803879 4.181453 3.778583 1.421207 2.542801 5.015086 6.178226 2.448082 0.000000 12.039806 5.269603 2.380752 2.380625 1.483290 2.813277 4.321180 6.970466 8.074847 2.423770 2.423688 0.000000 4.105537 3.588261 10.821546 10.449498 10.009756 6.227958 5.092264 2.543802 1.419058 7.226687 6.613411 8.648385 0.000000 4.105555 3.627508 10.758325 10.902744 10.196853 6.317819 5.112263 2.544424 1.418813 6.919024 7.157896 8.812272 2.440959 0.000000 11.637649 4.833568 2.776252 3.652303 2.495021 2.461262 3.841384 6.483756 7.610842 1.407976 2.833556 1.411816 8.388826 8.175211 0.000000 11.448096 4.754713 3.652611 2.775307 2.494985 2.461079 3.840036 6.359904 7.460217 2.833414 1.406961 1.412533 7.861131 8.379545 2.470371 0.000000 2.793870 4.797688 11.924987 11.561120 11.139646 7.512383 6.431765 3.846320 2.465181 8.441105 7.879045 9.824625 1.411979 2.829125 9.562846 9.065401 0.000000 2.793598 4.827483 11.867274 11.975964 11.309632 7.587834 6.447903 3.846868 2.465113 8.177099 8.345334 9.970564 2.829032 1.412196 9.374526 9.522397 2.462022 0.000000 1.823665 5.290537 12.393993 12.261746 11.726798 8.091769 6.990286 4.328528 2.820010 8.842450 8.642034 10.412907 2.425656 2.425723 9.989694 9.810578 1.408488 1.408295 0.000000 8.997112 2.483791 6.838330 7.141339 6.298814 2.172780 1.102771 3.044064 4.453619 2.688716 3.434771 4.841276 5.500472 5.074184 4.080898 4.610436 6.808871 6.466538 7.196763 0.000000 8.922844 2.474203 7.128559 6.844946 6.295676 2.171488 1.103535 2.918907 4.352909 3.408425 2.718123 4.838714 4.994142 5.399405 4.590451 4.098387 6.393345 6.717549 7.116142 1.801950 0.000000 6.640407 2.476331 9.354201 9.053566 8.535743 4.360928 2.976218 1.103378 2.174431 5.470479 4.899919 7.077627 2.712414 3.418633 6.751791 6.293253 4.100803 4.602724 4.847537 3.290114 2.590650 0.000000 6.640211 2.479516 9.260772 9.401905 8.659106 4.423173 2.976152 1.103037 2.173600 5.133657 5.403972 7.188042 3.427655 2.699647 6.518412 6.734461 4.609395 4.092499 4.847197 2.720148 3.121358 1.801411 0.000000 10.373837 3.738181 4.842321 5.774916 4.661253 2.178867 2.747518 5.064466 6.223665 1.095460 3.440443 3.419107 7.261355 6.591353 2.169192 3.928856 8.438566 7.864493 8.682399 2.467934 3.727221 5.515963 4.822585 0.000000 9.994484 3.554862 5.775149 4.840935 4.660981 2.178859 2.744715 4.779984 5.893369 3.439789 1.095384 3.419490 6.134734 7.027116 3.928908 2.168937 7.409084 8.169666 8.314096 3.766883 2.525971 4.461840 5.319062 4.343992 0.000000 4.963214 3.626026 10.593148 10.010978 9.682869 5.986228 4.919943 2.752121 2.180561 7.133084 6.165684 8.340603 1.095988 3.436392 8.240617 7.410519 2.169376 3.924998 3.418113 5.488634 4.632883 2.516946 3.762409 7.316326 5.538223 0.000000 4.962816 3.695804 10.478759 10.838316 10.025308 6.152502 4.957623 2.753884 2.180744 6.568443 7.167853 8.641525 3.436695 1.096013 7.849993 8.361843 3.925115 2.169248 3.417941 4.701873 5.382526 3.748119 2.493522 6.084007 7.182984 4.346084 0.000000 12.296825 5.658034 2.430526 3.973789 2.691380 3.462328 4.734271 7.289934 8.376908 2.192686 3.926192 2.169394 9.232658 8.806066 1.093007 3.449718 10.363737 9.982391 10.685404 4.800254 5.550211 7.647019 7.228657 2.528079 5.021549 9.164092 8.384216 0.000000 11.981052 5.539969 3.973003 2.428589 2.690515 3.462360 4.732769 7.096470 8.136232 3.926010 2.191897 2.169700 8.379042 9.137203 3.449367 1.092976 9.547828 10.225374 10.390653 5.578542 4.828050 6.927624 7.568589 5.021451 2.528363 7.822969 9.211870 4.333241 0.000000 2.922475 5.584022 12.524913 11.993096 11.675180 8.198939 7.186193 4.727813 3.458812 9.202533 8.407666 10.404044 2.185409 3.922762 10.265146 9.551860 1.093672 3.449482 2.177549 7.662193 7.057157 4.812262 5.566182 9.291123 7.838774 2.508926 5.018735 11.106657 9.928336 0.000000 2.922186 5.628931 12.427411 12.691218 11.959937 8.320453 7.211462 4.728467 3.458623 8.771248 9.167446 10.646053 3.922631 2.185475 9.953389 10.306842 3.449514 1.093632 2.177402 7.119115 7.570078 5.556105 4.799914 8.354321 9.075453 5.018581 2.508455 10.471442 11.055371 4.347223 0.000000 C14H12ClNO2S 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 0 281.6732999999998 AuxInfo=1/0/N:13,14,10,11,17,18,15,16,8,7,9,6,19,12,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:31ClSO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;;s2s6;s2;s8;s6;s6;s5;s9;s9;s10s12;s11s12;s13;s14;s1s17s18;s7;s7;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9771743 0.0767676 0.0757823 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= 10731 NPrTT= 53734 LenC2= 8287 LenP2D= 25915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.09D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1602.37366310449 -1602.42293380106 -0.049270696564 -1588.98195620204 13.440977599020 -1602.32582638339 -13.343870181350 -1602.72047566186 -0.394649278474 -1602.76830245111 -0.047826789250 -1602.79761098131 -0.029308530198 -1602.79980192484 -0.002190943528 -1602.80015637789 -0.000354453054 -1602.80118727870 -0.001030900808 -1602.80126893050 -0.000081651799 -1602.80130082353 -0.000031893032 -1602.80131660931 -0.000015785778 -1602.80132300820 -0.000006398892 -1602.80157934141 -0.000256333207 -1602.80157938489 -0.000000043486 -1602.80157952131 -0.000000136423 -1602.80157975705 -0.000000235735 -1602.80157977671 -0.000000019663 -1602.80157978418 -0.000000007462 -1602.80157978453 -0.000000000357 -1602.80157978455 -0.000000000012 -1602.80157978456 -0.000000000016 -1602.80157978 23 1.596809591852e+03 -6.611795696484e+03 1.993140775374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035430. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 7.36D+02 1.46D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 2.06D+02 4.37D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 9.46D-01 1.09D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 1.33D-03 4.52D-03. 82 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 3.09D-07 6.95D-05. 17 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 4.01D-11 8.62D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 1.09D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.808 -2.395 143.255 -1.553 -23.632 157.956 534.565 -10.542 294.578 -10.044 -93.587 372.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3756.300S 2018-03-16T07:59:01.000+01:00 -100.70989 -88.09412 -18.80204 -18.80203 -14.21285 -9.98089 -9.97851 -9.95715 -9.95279 -9.94919 -9.94429 -9.94399 -9.94173 -9.94064 -9.94034 -9.93230 -9.93228 -9.93109 -9.93096 -9.18890 -7.69431 -7.01465 -7.00097 -7.00057 -5.71811 -5.71349 -5.70265 -1.11107 -0.95570 -0.82561 -0.82107 -0.78082 -0.76693 -0.73358 -0.71319 -0.70208 -0.70063 -0.65902 -0.61863 -0.58678 -0.57684 -0.57492 -0.54216 -0.53950 -0.50006 -0.47297 -0.47032 -0.46449 -0.44998 -0.44843 -0.43393 -0.42969 -0.42351 -0.41001 -0.40663 -0.40202 -0.39198 -0.38904 -0.37418 -0.36243 -0.35629 -0.34876 -0.33447 -0.33038 -0.32826 -0.30745 -0.28852 -0.27553 -0.27177 -0.26095 -0.25860 -0.25694 -0.25099 -0.24009 -0.22750 -0.20538 -0.14128 -0.07213 -0.07091 -0.06147 -0.05652 -0.02240 -0.01860 0.02415 0.05033 0.05784 0.07197 0.08684 0.09082 0.09230 0.11167 0.11562 0.11692 0.12826 0.13349 0.13797 0.14425 0.14539 0.14810 0.15154 0.15703 0.17088 0.18588 0.19378 0.19774 0.20096 0.22863 0.24094 0.24444 0.25608 0.26515 0.26762 0.27564 0.27884 0.27953 0.28705 0.29785 0.30174 0.30743 0.31344 0.31500 0.32589 0.33102 0.33439 0.33555 0.33949 0.34598 0.35079 0.36116 0.36212 0.36981 0.37655 0.37930 0.39135 0.39521 0.39688 0.40035 0.40801 0.41082 0.42688 0.42840 0.45975 0.46919 0.47570 0.48731 0.49816 0.50529 0.52235 0.52805 0.53606 0.56117 0.58888 0.59620 0.60457 0.60944 0.61166 0.62247 0.63747 0.64329 0.65699 0.67231 0.67712 0.67943 0.68989 0.70094 0.70968 0.71779 0.73033 0.73856 0.77173 0.77797 0.78485 0.82570 0.84626 0.87762 0.88333 0.90142 0.91270 0.93192 0.93957 0.94149 0.96283 0.98674 0.99906 1.01930 1.02333 1.03501 1.05003 1.06225 1.12432 1.14460 1.16895 1.18228 1.19000 1.25692 1.30261 1.31015 1.31640 1.37294 1.43214 1.43483 1.54006 1.73551 5.14249 5.14743 5.23870 5.86807 5.89882 5.90324 7.33727 8.79534 22.24955 22.29830 22.48435 22.49687 22.54159 22.54806 22.57130 22.58769 22.62346 22.64779 22.65972 22.67762 22.74342 22.75520 31.33974 41.44669 41.54999 191.56819 217.69615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.052761 0.187025 -0.208396 -0.208418 0.026941 0.497816 -0.810730 -0.807292 0.497930 -0.352804 -0.334989 0.371719 -0.357875 -0.365957 -0.347841 -0.348706 -0.206470 -0.205204 -0.101303 0.266428 0.263453 0.263454 0.263273 0.247895 0.249606 0.242391 0.241533 0.286973 0.286791 0.257751 0.257768 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O N C C C C C C C C C C C C C C -0.052761 0.187025 -0.208396 -0.208418 0.026941 0.497816 -0.280849 -0.280565 0.497930 -0.104910 -0.085383 0.371719 -0.115484 -0.124424 -0.060868 -0.061915 0.051281 0.052564 -0.101303 0.00000 -1.41582690e+00 1.77969351e+00 8.77550938e-01 3.44808110e+02 -2.39527641e+00 1.43255136e+02 -1.55290133e+00 -2.36321985e+01 1.57955876e+02 -4.3074 -0.9269 -0.0016 0.0009 0.0012 5.7072 13.6017 19.5179 20.9539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7563 19.4933 20.3921 31.1835 54.9481 57.2232 68.4275 113.7926 124.1984 175.2154 209.1339 234.0389 290.0983 317.7325 336.2600 352.4097 373.3662 387.5413 407.0465 407.1975 483.7529 497.3848 506.4877 607.7051 626.8488 627.9151 629.9681 641.8344 655.4824 676.2747 725.6785 748.6940 764.3432 802.1261 821.6955 828.0412 840.8187 847.7152 870.6897 880.8061 913.4516 951.4150 964.7963 985.6356 992.4993 1000.6045 1005.9575 1072.5931 1085.6933 1092.7492 1093.6407 1130.5763 1137.3201 1180.0370 1183.9719 1210.9733 1220.8100 1222.4049 1224.8032 1263.6908 1295.8200 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