Gaussian 09 GINC-KIMIK2022 CBGUSER 000278024 EM64L-G09RevD.01 25-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 297.0719999999998 0 1 AuxInfo=1/0/N:20,13,11,10,15,16,19,9,14,12,18,17,7,6,8,2,1,5,4,3/E:(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s16;s2s15;s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11662.inp" -scrdir="/scratch/" chk=000278024.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278024 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 35 35 16 16 14 12 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 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 20 20 20 17 18 7 13 8 33 6 14 8 10 9 11 9 21 11 22 23 14 15 16 20 24 25 26 18 27 17 28 19 19 29 30 31 32 1.723 1.7241 1.3631 1.4689 1.3572 1.0089 1.4124 1.2963 1.4314 1.4079 1.4037 1.4121 1.3965 1.0885 1.3894 1.092 1.0834 1.483 1.4064 1.4039 1.5146 1.1033 1.1033 1.1005 1.3952 1.0901 1.3966 1.0925 1.3967 1.3974 1.0907 1.0961 1.0997 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 5 5 8 3 3 9 4 4 6 7 7 8 6 6 11 7 7 10 14 14 15 3 3 3 20 20 24 5 5 12 12 12 18 12 12 17 1 1 16 2 2 15 17 17 18 13 13 13 30 30 31 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 33 14 8 10 10 9 11 11 6 9 9 8 21 21 11 22 22 10 23 23 15 16 16 20 24 25 24 25 25 12 26 26 18 27 27 17 28 28 16 19 19 15 19 19 18 29 29 30 31 32 31 32 32 118.7753 111.7428 123.3165 114.6159 127.37 118.0112 113.0834 125.0553 121.8613 122.4325 115.9507 121.6166 118.0967 121.0009 120.9023 121.4923 119.2808 119.2267 118.9218 121.2267 119.8515 118.6125 121.2852 120.0976 102.8407 108.2469 108.2681 112.9897 112.9893 110.9865 118.7722 126.6311 114.5953 118.8983 120.7811 120.3184 118.9717 120.223 120.8047 118.9133 118.7261 122.3606 118.8949 118.6815 122.4235 117.2479 121.3936 121.3585 111.4373 111.352 111.3387 108.0705 108.0661 106.3583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 33 33 14 14 6 6 5 5 10 10 5 5 8 8 3 3 11 11 3 3 9 9 4 4 6 6 6 6 22 22 15 15 16 16 14 14 16 16 14 14 15 15 3 3 3 24 24 24 25 25 25 12 12 27 27 12 12 28 28 1 1 16 16 2 2 15 15 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 13 8 8 6 6 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 9 11 20 24 25 6 9 8 10 12 26 4 9 4 9 11 22 11 22 8 21 8 21 10 23 10 23 7 21 7 21 7 23 7 23 5 26 5 26 18 27 18 27 17 28 17 28 30 31 32 30 31 32 30 31 32 2 19 2 19 1 19 1 19 18 29 18 29 17 29 17 29 -179.9865 0.0123 179.8981 -60.304 60.0909 -0.0369 -179.8802 -176.0574 4.5888 179.9053 0.3684 0.7365 -179.429 -179.8453 -0.0107 179.2953 -0.5232 -0.0393 -179.8577 179.9706 -0.0246 -0.0282 179.9766 179.9816 -0.0703 -0.0197 179.9284 179.888 -0.1168 0.0433 -179.9615 0.0542 -179.8947 179.8727 -0.0762 -147.368 32.2233 33.4183 -146.9904 -179.4202 1.1282 -0.1969 -179.6486 179.263 -1.0049 0.0608 179.793 179.7989 -59.4508 59.0635 63.3399 -175.9098 -57.3956 -63.7171 57.0332 175.5474 -179.8392 0.2589 -0.385 179.7132 -179.9482 0.0234 0.3213 -179.7071 -179.9979 -0.0471 0.0305 179.9812 179.9233 -0.0275 -0.1746 179.8746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 11935 NPrTT= 59797 LenC2= 9240 LenP2D= 28976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.03D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00572 0.00693 0.00834 0.01710 0.01789 0.01826 0.01975 0.01991 0.02013 0.02026 0.02058 0.02075 0.02084 0.02088 0.02097 0.02117 0.02126 0.02130 0.02133 0.02134 0.02145 0.02157 0.02194 0.02900 0.04079 0.05494 0.05685 0.05792 0.05817 0.11037 0.13447 0.15061 0.15955 0.15998 0.16000 0.16000 0.16000 0.16007 0.16030 0.16076 0.16109 0.17700 0.21525 0.22103 0.22675 0.23226 0.23354 0.23511 0.23809 0.24651 0.24729 0.24814 0.24997 0.25007 0.25161 0.26121 0.28143 0.28614 0.30948 0.31670 0.33199 0.33324 0.33335 0.33653 0.33710 0.33787 0.34143 0.34483 0.34600 0.34613 0.34774 0.34882 0.35051 0.35831 0.36648 0.41258 0.41509 0.41705 0.41954 0.42851 0.44607 0.44871 0.45094 0.45615 0.46059 0.46258 0.46711 0.47732 0.49426 0.53696 0.56649 0.68983 RFO step: Lambda=-1.94932580D-07. 1 2 0.00143990 0.00000085 0.00000058 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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.44102 3.44143 2.63783 2.79735 2.61247 1.90783 2.66109 2.48118 2.72408 2.68222 2.67256 2.69892 2.65125 2.06345 2.65530 2.07099 2.06501 2.77711 2.69045 2.69198 2.88331 2.09556 2.09557 2.09246 2.65437 2.06867 2.64743 2.06388 2.67022 2.66146 2.06415 2.08841 2.08457 2.08462 2.06906 1.82535 2.18202 1.97073 2.24700 2.06545 2.00847 2.16342 2.11130 2.06048 2.10477 2.11794 2.07595 2.09867 2.10857 2.11184 2.09851 2.07283 2.08388 2.11181 2.08750 2.07182 2.12641 2.08495 1.86116 1.90755 1.90759 1.94368 1.94320 1.89996 2.13813 2.13383 2.01122 2.08194 2.10125 2.09999 2.07722 2.08661 2.11936 2.07931 2.06064 2.14323 2.07633 2.06915 2.13770 2.04132 2.11999 2.12187 1.92015 1.93159 1.93225 1.89395 1.89380 1.89111 -3.13888 0.00178 3.13034 -1.04982 1.02786 0.00135 3.14150 3.12847 -0.01356 -3.14071 -0.00176 0.00083 -3.13931 -3.14039 0.00266 3.14005 -0.00287 -0.00200 3.13827 3.13890 -0.00136 -0.00178 3.14114 -3.13817 0.00394 0.00243 -3.13864 -3.14089 -0.00064 -0.00079 3.13946 -0.00048 3.14060 -3.14077 0.00032 3.13210 -0.00702 -0.00818 3.13589 -3.13917 0.00193 0.00114 -3.14094 3.13925 -0.00274 -0.00101 3.14018 3.14095 -1.04937 1.04783 1.06127 -3.12904 -1.03184 -1.06278 1.03009 3.12729 3.14029 -0.00068 -0.00081 3.14140 -3.14060 0.00042 0.00140 -3.14077 3.14108 -0.00050 0.00006 -3.14152 -3.14089 0.00068 0.00008 -3.14153 0.00010 0.00010 0.00008 -0.00001 0.00000 0.00009 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00013 -0.00001 0.00006 -0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -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 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 0.00009 0.00002 0.00009 0.00006 0.00001 0.00000 0.00006 0.00000 -0.00006 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00013 -0.00032 0.00002 0.00007 -0.00008 0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00011 -0.00016 0.00005 0.00009 0.00002 -0.00007 -0.00001 0.00005 -0.00008 0.00002 -0.00013 0.00011 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00004 -0.00010 0.00002 -0.00003 0.00002 0.00002 0.00008 0.00018 0.00025 0.00018 0.00023 0.00010 0.00022 0.00027 0.00006 -0.00022 0.00018 0.00008 -0.00012 -0.00017 0.00013 0.00008 0.00018 0.00017 -0.00012 -0.00013 0.00003 -0.00003 -0.00003 -0.00010 -0.00008 0.00004 0.00000 0.00011 -0.00005 0.00001 -0.00001 0.00005 0.00008 -0.00003 0.00009 -0.00002 0.00148 0.00157 0.00147 0.00157 -0.00025 -0.00014 -0.00024 -0.00013 0.00014 0.00027 0.00013 0.00026 0.00000 -0.00003 0.00006 -0.00008 -0.00011 -0.00001 0.00000 -0.00003 0.00007 0.00024 0.00019 0.00013 0.00008 0.00008 0.00004 -0.00005 -0.00009 -0.00013 -0.00005 -0.00010 -0.00001 -0.00007 -0.00015 -0.00002 -0.00010 0.00034 0.00033 0.00016 -0.00003 0.00005 0.00022 -0.00007 0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00007 0.00000 -0.00001 -0.00001 -0.00008 -0.00019 0.00000 0.00011 -0.00003 0.00001 0.00001 0.00000 -0.00008 -0.00004 -0.00012 -0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00003 -0.00001 0.00026 -0.00046 -0.00002 0.00006 0.00001 -0.00007 -0.00023 0.00020 0.00003 -0.00012 0.00004 0.00008 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00006 -0.00005 -0.00008 0.00008 0.00001 -0.00004 0.00007 0.00015 -0.00015 -0.00003 0.00002 0.00013 -0.00009 -0.00004 -0.00009 0.00001 0.00007 -0.00010 -0.00004 0.00014 -0.00009 -0.00011 0.00021 -0.00009 -0.00012 0.00021 -0.00024 0.00017 0.00007 -0.00007 0.00006 0.00002 -0.00002 -0.00004 0.00004 0.00056 0.00068 -0.00081 -0.00097 -0.00083 0.00057 0.00049 -0.00180 -0.00210 -0.00032 -0.00063 -0.00007 0.00001 0.00020 0.00028 0.00019 -0.00006 -0.00012 -0.00038 0.00003 -0.00008 -0.00009 -0.00019 0.00011 0.00016 0.00024 0.00029 -0.00009 0.00002 -0.00017 -0.00006 -0.00013 -0.00018 0.00013 0.00007 -0.00162 -0.00133 -0.00163 -0.00134 0.00012 -0.00017 0.00014 -0.00015 -0.00005 -0.00008 -0.00006 -0.00010 -0.00017 -0.00020 -0.00010 -0.00014 -0.00017 -0.00007 -0.00004 -0.00006 0.00004 -0.00020 -0.00013 0.00009 0.00016 0.00000 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0.00006 -0.00011 -0.00012 -0.00029 0.00003 0.00020 0.00024 0.00040 -0.00014 0.00002 -0.00018 -0.00001 -0.00005 -0.00021 0.00021 0.00005 -0.00014 0.00025 -0.00016 0.00022 -0.00013 -0.00030 -0.00010 -0.00028 0.00009 0.00018 0.00007 0.00016 -0.00017 -0.00023 -0.00004 -0.00022 -0.00028 -0.00008 -0.00003 -0.00009 0.00010 0.00004 0.00006 0.00022 0.00023 0.00008 0.00001 -0.00001 -0.00008 -0.00012 -0.00010 -0.00006 -0.00004 0.00004 0.00002 0.00002 0.00000 3.44151 3.44191 2.63808 2.79733 2.61261 1.90811 2.66103 2.48122 2.72417 2.68221 2.67248 2.69893 2.65116 2.06346 2.65530 2.07098 2.06495 2.77696 2.69042 2.69209 2.88330 2.09558 2.09558 2.09246 2.65429 2.06863 2.64732 2.06385 2.67017 2.66140 2.06412 2.08842 2.08453 2.08459 2.06919 1.82457 2.18202 1.97086 2.24693 2.06539 2.00828 2.16358 2.11132 2.06034 2.10484 2.11801 2.07591 2.09873 2.10854 2.11183 2.09856 2.07279 2.08390 2.11184 2.08744 2.07184 2.12634 2.08501 1.86121 1.90763 1.90767 1.94352 1.94322 1.89990 2.13828 2.13361 2.01129 2.08181 2.10127 2.10010 2.07710 2.08654 2.11955 2.07922 2.06054 2.14342 2.07627 2.06899 2.13792 2.04111 2.12017 2.12191 1.91997 1.93167 1.93225 1.89395 1.89379 1.89123 -3.13813 0.00271 3.12971 -1.05056 1.02714 0.00214 -3.14093 3.12673 -0.01588 -3.14085 -0.00232 0.00063 -3.13947 -3.14006 0.00302 3.14042 -0.00277 -0.00224 3.13776 3.13896 -0.00147 -0.00191 3.14085 -3.13813 0.00414 0.00267 -3.13824 -3.14104 -0.00061 -0.00097 3.13945 -0.00053 3.14039 -3.14055 0.00037 3.13196 -0.00677 -0.00834 3.13611 -3.13929 0.00163 0.00104 -3.14122 3.13935 -0.00256 -0.00094 3.14033 3.14077 -1.04961 1.04779 1.06106 -3.12932 -1.03192 -1.06281 1.02999 3.12739 3.14033 -0.00062 -0.00059 -3.14155 -3.14052 0.00043 0.00139 -3.14084 3.14095 -0.00060 0.00000 -3.14156 -3.14086 0.00070 0.00010 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.005253 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.526217e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 20 20 20 17 18 7 13 8 33 6 14 8 10 9 11 9 21 11 22 23 14 15 16 20 24 25 26 18 27 17 28 19 19 29 30 31 32 1.8209 1.8211 1.3959 1.4803 1.3825 1.0096 1.4082 1.313 1.4415 1.4194 1.4143 1.4282 1.403 1.0919 1.4051 1.0959 1.0928 1.4696 1.4237 1.4245 1.5258 1.1089 1.1089 1.1073 1.4046 1.0947 1.401 1.0922 1.413 1.4084 1.0923 1.1051 1.1031 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 6 5 5 8 3 3 9 4 4 6 7 7 8 6 6 11 7 7 10 14 14 15 3 3 3 20 20 24 5 5 12 12 12 18 12 12 17 1 1 16 2 2 15 17 17 18 13 13 13 30 30 31 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 33 14 8 10 10 9 11 11 6 9 9 8 21 21 11 22 22 10 23 23 15 16 16 20 24 25 24 25 25 12 26 26 18 27 27 17 28 28 16 19 19 15 19 19 18 29 29 30 31 32 31 32 32 118.5483 104.5849 125.0207 112.9147 128.7435 118.3418 115.0767 123.9546 120.9686 118.0567 120.5943 121.3489 118.9429 120.2449 120.8122 120.9998 120.2357 118.7645 119.3977 120.9976 119.6047 118.7064 121.8346 119.459 106.6368 109.2944 109.2968 111.3646 111.3374 108.8599 122.506 122.2596 115.2342 119.2866 120.3928 120.3206 119.0157 119.5538 121.4305 119.1358 118.0659 122.7983 118.965 118.5536 122.4813 116.9591 121.4666 121.5743 110.0163 110.6718 110.71 108.5152 108.5069 108.3528 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 7 33 33 14 14 6 6 5 5 10 10 5 5 8 8 3 3 11 11 3 3 9 9 4 4 6 6 6 6 22 22 15 15 16 16 14 14 16 16 14 14 15 15 3 3 3 24 24 24 25 25 25 12 12 27 27 12 12 28 28 1 1 16 16 2 2 15 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 13 8 8 6 6 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 9 11 20 24 25 6 9 8 10 12 26 4 9 4 9 11 22 11 22 8 21 8 21 10 23 10 23 7 21 7 21 7 23 7 23 5 26 5 26 18 27 18 27 17 28 17 28 30 31 32 30 31 32 30 31 32 2 19 2 19 1 19 1 19 18 29 18 29 17 29 17 -179.8443 0.1019 179.3555 -60.15 58.8922 0.0773 -180.0055 179.248 -0.7767 -179.9494 -0.1011 0.0473 -179.8693 -179.9308 0.1526 179.9114 -0.1646 -0.1145 179.8095 179.8457 -0.078 -0.1022 179.9741 -179.8037 0.2258 0.1394 -179.8311 -179.9598 -0.0365 -0.0453 179.878 -0.0275 179.9434 -179.9526 0.0183 179.4562 -0.402 -0.4685 179.6733 -179.861 0.1108 0.0655 -179.9627 179.866 -0.157 -0.0581 179.9189 179.9629 -60.1246 60.0363 60.8065 -179.2811 -59.1201 -60.8929 59.0195 179.1805 179.9252 -0.0391 -0.0465 -180.0109 -179.9431 0.0239 0.0804 -179.9527 179.9705 -0.0285 0.0033 -179.9958 -179.96 0.039 0.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:20,13,11,10,15,16,19,9,14,12,18,17,7,6,8,2,1,5,4,3/E:(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s16;s2s15;s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.373161 0.000000 10.695214 11.492666 0.000000 6.581128 8.627405 4.642096 0.000000 5.427612 6.259181 5.568188 2.751074 0.000000 6.757043 7.484918 4.167088 2.444275 1.412396 0.000000 9.409052 10.154118 1.363124 3.616021 4.214167 2.808052 0.000000 7.204144 8.584472 3.594219 1.357207 2.393280 1.431353 2.401496 0.000000 8.561972 9.862683 2.308449 2.334763 3.699893 2.468777 1.403717 1.396526 0.000000 7.848939 7.928192 3.695685 3.695883 2.528003 1.407870 2.412981 2.433862 2.825166 0.000000 9.108322 9.281718 2.462405 4.163135 3.777456 2.440574 1.412133 2.807032 2.461147 1.389448 0.000000 3.994292 3.995932 7.883971 4.854283 2.393880 3.730013 6.520936 4.771263 6.093282 4.460781 5.840179 0.000000 11.764473 12.128445 1.468910 5.997469 6.514267 5.107357 2.437935 4.836220 3.676668 4.271984 2.884305 8.697750 0.000000 5.206191 5.172175 6.471804 4.041046 1.296336 2.384678 5.111274 3.616804 4.835933 2.980463 4.363414 1.483050 7.230498 0.000000 4.508667 2.691409 8.880220 6.099203 3.592990 4.818559 7.527868 5.950052 7.224202 5.330634 6.707543 1.406379 9.577960 2.484951 0.000000 2.691831 4.508747 8.415701 4.803857 2.915156 4.302543 7.074615 5.050877 6.427362 5.276785 6.598443 1.403933 9.369345 2.516532 2.434998 0.000000 1.723007 3.973672 9.800985 6.016947 4.284208 5.684164 8.461469 6.389565 7.776594 6.644797 7.980577 2.412640 10.762123 3.784369 2.785665 1.396563 0.000000 3.973214 1.724087 10.192943 7.071904 4.760275 6.074580 8.834659 7.105698 8.432173 6.685360 8.067740 2.412661 10.939033 3.762457 1.395194 2.784664 2.385492 0.000000 2.689351 2.690324 10.641118 7.072803 5.076485 6.474577 9.282522 7.330581 8.710177 7.284783 8.661975 2.824569 11.509993 4.307299 2.447457 2.447257 1.396660 1.397414 0.000000 12.995127 13.577415 2.332510 6.932641 7.835246 6.423494 3.632760 5.926412 4.615244 5.720813 4.347011 10.091417 1.514601 8.641580 11.012883 10.689027 12.080895 12.360986 12.883930 0.000000 9.065657 10.718124 2.519311 2.565486 4.560355 3.457847 2.174647 2.167119 1.088471 3.913620 3.448144 6.934331 3.987846 5.768249 8.103762 7.129724 8.433036 9.252944 9.434381 4.592667 0.000000 7.836186 7.340371 4.597740 4.596301 2.804400 2.162971 3.403046 3.427150 3.917170 1.092009 2.145864 4.188700 4.932692 2.752104 4.851644 5.191246 6.493313 6.229577 6.969936 6.433560 5.005617 0.000000 9.957598 9.755402 2.763221 5.246419 4.666667 3.417303 2.180392 3.890417 3.443629 2.145423 1.083387 6.534136 2.592444 5.054678 7.273365 7.396279 8.758991 8.656283 9.351715 4.105314 4.345493 2.461935 0.000000 11.870562 11.767390 2.095179 6.242988 6.489378 5.119510 2.718193 5.027630 4.009123 4.161037 2.831571 8.564004 1.103274 7.091365 9.312745 9.371128 10.744911 10.693434 11.377828 2.194656 4.449805 4.695753 2.361416 0.000000 11.619207 12.015347 2.095446 6.242592 6.483384 5.117365 2.717035 5.026148 4.008449 4.158644 2.829049 8.569677 1.103267 7.103952 9.458767 9.231587 10.623549 10.816334 11.377710 2.194647 4.450050 4.692153 2.357368 1.818321 0.000000 6.067278 5.224850 6.471294 4.828452 2.143384 2.744888 5.151484 4.142727 5.174359 2.789452 4.146063 2.183850 7.018442 1.100525 2.696550 3.403554 4.554041 4.062698 4.854447 8.491837 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1.13225 0.85949 0.94580 0.89023 1.06882 1.21405 1.19142 0.26099 0.43551 0.41456 1.15964 0.83041 0.87553 0.73137 0.96154 0.99687 0.99740 -0.00745 0.27679 0.27158 1.17423 0.81411 0.75304 0.34643 0.83658 0.89302 0.90057 -0.02132 0.12163 0.07859 1.17443 0.81398 0.78217 0.27070 0.78164 0.87273 0.89671 -0.04568 0.05245 0.01156 1.17443 0.81385 0.77806 0.31386 0.94160 0.79629 0.80619 -0.03203 0.12228 0.09679 1.17423 0.81408 0.74333 0.55630 0.91182 0.87075 0.88711 0.13690 0.21392 0.20521 1.17433 0.81400 0.75068 0.53195 0.93273 0.83585 0.86446 0.04736 0.16614 0.15206 1.17424 0.81410 0.74145 0.53326 0.92021 0.86784 0.88047 0.04289 0.22429 0.20045 1.17437 0.81387 0.76115 0.40604 0.91591 0.91601 0.77592 -0.15207 -0.27120 0.18442 1.17441 0.81418 0.75099 0.60784 0.85001 0.88092 0.85917 0.05172 0.13624 0.12364 1.17435 0.81404 0.76426 0.54413 0.90399 0.85299 0.84321 0.04035 0.23033 0.19495 1.17431 0.81399 0.74762 0.54078 0.90324 0.94081 0.79796 0.03136 0.20517 0.23219 1.17432 0.81396 0.74961 0.54178 0.91500 0.93521 0.78568 0.08058 0.17257 0.20782 1.17438 0.81393 0.75529 0.59901 0.95167 0.81806 0.82844 -0.02949 -0.05070 0.24063 1.17438 0.81395 0.75520 0.60287 0.89924 0.86074 0.83823 -0.03135 -0.04705 0.23584 1.17432 0.81403 0.74982 0.51007 0.94932 0.88871 0.80203 0.17217 -0.03585 0.20347 1.17419 0.81431 0.72613 0.68542 0.86835 0.93343 0.92979 0.12507 0.22198 0.21636 0.50802 0.20901 0.51845 0.25187 0.51992 0.22905 0.51664 0.26971 0.51664 0.26967 0.51737 0.26849 0.51321 0.22339 0.50894 0.20977 0.50869 0.21036 0.51136 0.27860 0.50933 0.25399 0.50928 0.25396 0.45908 0.16463 -2.8970 2.6129 -2.7987 4.8013 -118.3289 -130.9495 -131.4236 -9.1241 9.4394 -3.1397 8.5718 -4.0488 -4.5230 -9.1241 9.4394 -3.1397 -372.9257 -9.4380 -21.4033 -88.0617 27.3128 -41.8081 -75.0253 0.8372 -13.5897 6.9665 -13467.6809 -1631.8368 -544.7759 -178.9610 225.4183 162.5633 261.0322 -29.8027 270.8093 -2765.4018 -2520.1580 -361.9540 56.8982 -3.8945 35.9933 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 0 297.0719999999998 AuxInfo=1/0/N:20,13,11,10,15,16,19,9,14,12,18,17,7,6,8,2,1,5,4,3/E:(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s16;s2s15;s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553780 0.000000 10.851015 11.753357 0.000000 6.341921 8.870651 4.790475 0.000000 5.520208 6.487655 5.624252 2.641173 0.000000 6.866118 7.680860 4.230945 2.421535 1.408188 0.000000 9.534338 10.381346 1.395878 3.699067 4.235662 2.837348 0.000000 7.200839 8.862332 3.663145 1.382460 2.375233 1.441522 2.426708 0.000000 8.576956 10.137502 2.371076 2.419473 3.690932 2.480052 1.414259 1.402979 0.000000 8.057974 8.039840 3.751018 3.707492 2.549387 1.419372 2.446286 2.456675 2.845699 0.000000 9.312264 9.421281 2.493042 4.210230 3.801234 2.458323 1.428209 2.828127 2.473584 1.405124 0.000000 4.112868 4.115344 7.988149 4.761383 2.440783 3.767948 6.592295 4.799371 6.131682 4.519186 5.911188 0.000000 11.971107 12.305735 1.480291 6.132823 6.560820 5.156186 2.472794 4.898030 3.737322 4.307692 2.903321 8.789826 0.000000 5.313099 5.270529 6.579102 3.939574 1.312982 2.414335 5.186394 3.631626 4.868650 3.050166 4.445081 1.469585 7.331286 0.000000 4.625172 2.786943 9.029599 6.156851 3.704683 4.903374 7.644931 6.077860 7.352078 5.374451 6.776399 1.423727 9.679197 2.489301 0.000000 2.786124 4.632593 8.512197 4.566955 2.928388 4.333603 7.137284 5.010199 6.410220 5.384650 6.707155 1.424532 9.488945 2.529318 2.459913 0.000000 1.820907 4.086264 9.911593 5.840371 4.325965 5.732730 8.537999 6.385789 7.788361 6.749158 8.089898 2.434754 10.886619 3.795900 2.804295 1.400962 0.000000 4.080380 1.821126 10.353900 7.129887 4.878105 6.169927 8.961792 7.239823 8.567648 6.746022 8.150753 2.440596 11.053555 3.775494 1.404630 2.811468 2.405116 0.000000 2.780904 2.784230 10.789649 7.037277 5.170661 6.559253 9.396568 7.413099 8.799513 7.377078 8.768203 2.857927 11.640297 4.327104 2.466024 2.470614 1.413019 1.408383 0.000000 13.251092 13.816281 2.410925 7.182035 7.942164 6.534612 3.728762 6.073066 4.768582 5.795216 4.398415 10.234316 1.525780 8.787662 11.168825 10.858575 12.259469 12.533310 13.071907 0.000000 9.018160 11.036862 2.575957 2.677808 4.550104 3.472798 2.179020 2.174873 1.091930 3.937600 3.461991 6.968933 4.054301 5.794982 8.251852 7.080384 8.418972 9.408287 9.523079 4.773750 0.000000 8.135879 7.380841 4.643723 4.602584 2.856546 2.186836 3.434767 3.458431 3.941529 1.095922 2.158114 4.274233 4.951819 2.858656 4.864187 5.369593 6.653777 6.267206 7.078737 6.474804 5.033390 0.000000 10.220348 9.846979 2.779444 5.302933 4.704121 3.443206 2.200319 3.920879 3.465704 2.164614 1.092755 6.619004 2.590406 5.154531 7.324778 7.545682 8.901827 8.724184 9.466461 4.107227 4.368174 2.472351 0.000000 11.985788 12.045873 2.122678 6.376294 6.541322 5.172391 2.764155 5.096094 4.077187 4.197511 2.854492 8.666804 1.108922 7.208382 9.479523 9.443235 10.827353 10.862746 11.513368 2.188718 4.524544 4.710980 2.355919 0.000000 11.972798 12.009743 2.122713 6.366038 6.523073 5.155697 2.755398 5.084597 4.070145 4.179207 2.838516 8.642744 1.108926 7.184190 9.448998 9.425665 10.808231 10.832543 11.488308 2.188379 4.522012 4.691544 2.340155 1.804008 0.000000 6.258129 5.238482 6.537141 4.718467 2.121791 2.720781 5.187254 4.122408 5.171317 2.802899 4.184168 2.184767 7.076864 1.107283 2.637103 3.484932 4.619442 4.038521 4.885591 8.581637 6.190903 2.229691 4.687901 6.869252 6.839722 0.000000 5.719777 2.912292 8.916114 6.618002 4.016774 4.998714 7.566737 6.313256 7.478071 5.174196 6.536244 2.191428 9.406696 2.705483 1.094691 3.456148 3.898937 2.173441 3.451584 10.922343 8.454185 4.470701 6.934869 9.146533 9.111339 2.380113 0.000000 2.931975 5.724747 7.947669 3.668228 2.627669 3.939455 6.613945 4.327301 5.723884 5.176877 6.392624 2.181030 9.041474 2.754608 3.447991 1.092161 2.179740 3.903622 3.460941 10.338141 6.280687 5.384620 7.327504 9.064669 9.053470 3.842137 4.358393 0.000000 2.919056 2.928231 11.866987 8.004917 6.243816 7.638660 10.475551 8.452996 9.846508 8.469377 9.860230 3.950223 12.730440 5.419383 3.457392 3.459497 2.191141 2.188072 1.092300 14.158276 10.539432 8.160831 10.556457 12.602666 12.577320 5.957267 4.354330 4.363351 0.000000 14.128745 14.361550 3.384431 8.174066 8.729377 7.324905 4.601862 7.005200 5.754686 6.435433 5.032858 10.940270 2.168792 9.476587 11.785607 11.657588 13.055015 13.171226 13.794800 1.105137 5.841574 6.981349 4.522727 2.534890 2.535043 9.162438 11.451110 11.201698 14.886011 0.000000 13.358127 14.158440 2.662608 7.207979 8.169029 6.781092 3.990404 6.193637 4.856897 6.165346 4.812983 10.498486 2.175584 9.076997 11.483978 11.048453 12.442923 12.826898 13.305701 1.103107 4.718796 6.909015 4.647287 3.105128 2.531980 8.941220 11.290021 10.476808 14.383428 1.792325 0.000000 13.369928 14.189759 2.662457 7.216836 8.183951 6.794138 3.996629 6.203077 4.862628 6.178393 4.823059 10.518772 2.176085 9.096659 11.509694 11.063765 12.459851 12.852965 13.327771 1.103132 4.720661 6.923052 4.656167 2.533614 3.105248 8.964485 11.319137 10.486694 14.406011 1.792252 1.788869 0.000000 5.397930 7.925556 5.548726 1.009581 1.992076 2.333432 4.332134 1.906139 3.209204 3.746257 4.553294 3.838639 6.804070 3.198359 5.253358 3.560427 4.831998 6.163235 6.030821 7.959021 3.636425 4.460422 5.623194 6.967385 6.954736 4.111699 5.800096 2.663466 6.995366 8.907022 8.030362 8.041263 0.000000 0.6008496 0.0864112 0.0756218 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= 223 223 223 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 59797 LenC2= 9181 LenP2D= 28703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.16191638821 -1703.25351540550 -0.091599017293 -1703.47097139246 -0.217455986960 -1703.47259035857 -0.001618966106 -1703.49257928695 -0.019988928378 -1703.49453541934 -0.001956132397 -1703.49465696815 -0.000121548803 -1703.49467453729 -0.000017569143 -1703.49478122038 -0.000106683093 -1703.49478102437 0.000000196016 -1703.49478137161 -0.000000347240 -1703.49478151939 -0.000000147789 -1703.49478154818 -0.000000028785 -1703.49478154968 -0.000000001503 -1703.49478154978 -0.000000000101 -1703.49478154978 0.000000000008 -1703.49478155 16 1.698093255862e+03 -7.173266816210e+03 2.191172294473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13976750e+00 1.02799800e+00 -1.10109841e+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 33 17 17 8 8 7 6 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 1 0.015749927 -0.041967459 0.010551734 0.029751783 0.034786465 -0.004642380 -0.015574694 -0.000449901 0.001010672 0.024652853 -0.015284621 0.016688175 -0.017415836 -0.005921272 0.003771266 0.005223934 -0.005429705 0.004311504 0.006411130 -0.006501134 0.007529971 -0.006248486 0.003774973 -0.004055261 0.004486653 0.002785887 -0.003577300 0.008302830 0.003745034 -0.004007418 -0.003692890 0.003241184 -0.003380693 -0.013813237 0.006654325 -0.006103727 -0.000963155 -0.006328714 0.007312346 0.023494209 -0.001485828 0.002130637 -0.001154849 0.002300524 -0.003760480 -0.004050169 -0.006687158 0.003664336 -0.012093578 0.021988523 -0.005275454 -0.015796700 -0.017295220 0.002592125 0.005023659 0.000485465 0.000514091 -0.009328237 0.001402195 -0.001167949 -0.001027227 -0.000708600 0.000869328 0.000447370 0.001617938 -0.002375644 -0.003252094 0.003759174 -0.004385573 -0.001613074 0.003949467 -0.003048656 -0.001685140 0.002525198 -0.004246139 -0.005052135 0.004108287 -0.000140055 -0.000973554 0.002641963 -0.001046173 -0.000860712 0.000322340 -0.000600102 0.001484098 -0.000202768 -0.000032245 -0.003763739 0.003339518 -0.003693115 0.001554716 -0.002564954 -0.002474921 0.001784190 0.002746107 0.002098084 -0.010007846 0.004652766 -0.005030984 0.041967459 0.009610994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1703.51439244958 -1703.51442451298 -0.000032063404 -1703.51442442008 0.000000092900 -1703.51442474325 -0.000000323167 -1703.51442479572 -0.000000052474 -1703.51442480528 -0.000000009555 -1703.51442480560 -0.000000000325 -1703.51442480571 -0.000000000111 -1703.51442480567 0.000000000045 -1703.51442481 9 1.697150100106e+03 -7.128414272986e+03 2.169149186073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.48260 0.34667 -0.20410 0.00019 0.00017 0.02163 0.00803 0.01611 0.00188 -0.00802 -0.03092 0.01537 -0.00306 0.00452 -0.01857 -0.02265 -0.00853 0.01105 -0.02621 -0.00385 0.01051 0.00514 0.02730 -0.03313 -0.05555 -0.00001 0.02594 -0.01386 0.00459 -0.00153 -0.00626 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 0.74384 1.22401 0.97473 1.01016 1.08997 0.93034 1.80088 1.78990 1.79663 0.22734 0.22844 0.22811 0.90086 0.75833 0.84200 0.91835 0.72348 0.85930 0.74384 1.22401 0.97469 1.01022 1.08966 0.92994 1.79431 1.79455 1.79857 0.22788 0.22806 0.22795 0.81686 0.81768 0.86667 0.79595 0.81105 0.89563 1.13234 0.85933 0.94640 0.90799 1.00475 1.17722 1.24443 0.20828 0.35642 0.41830 1.13231 0.85942 0.95003 0.90087 1.05307 1.16703 1.23485 0.24624 0.40085 0.46420 1.15959 0.83048 0.86710 0.73821 0.95611 1.06003 0.94689 -0.01647 0.29589 0.30041 1.17425 0.81412 0.75364 0.35251 0.83228 0.90441 0.88190 -0.04349 0.03118 0.15069 1.17449 0.81400 0.78011 0.30450 0.76685 0.91069 0.84333 -0.04173 -0.03267 0.09799 1.17446 0.81387 0.77563 0.34062 0.93159 0.80490 0.79170 -0.04352 0.09237 0.15151 1.17425 0.81412 0.74254 0.56035 0.90748 0.89754 0.85599 0.13043 0.18589 0.22309 1.17436 0.81402 0.75025 0.54234 0.92401 0.88018 0.81316 0.06203 0.13247 0.19411 1.17428 0.81413 0.74228 0.54424 0.91216 0.88609 0.84692 0.03465 0.17637 0.23912 1.17439 0.81390 0.76050 0.41961 0.91173 0.86887 0.81744 -0.13937 -0.15486 0.03826 1.17443 0.81421 0.74842 0.61062 0.85380 0.82244 0.90278 0.05501 0.11450 0.15004 1.17437 0.81406 0.76289 0.55397 0.90244 0.87486 0.81457 0.03594 0.22435 0.22222 1.17434 0.81400 0.74936 0.55131 0.90159 0.89155 0.83184 0.01490 0.20273 0.22062 1.17434 0.81396 0.75017 0.55635 0.91653 0.88343 0.82511 0.06107 0.17715 0.19651 1.17450 0.81394 0.75025 0.64772 0.93686 0.78978 0.80692 -0.05922 0.05055 0.15759 1.17450 0.81396 0.74936 0.65580 0.87612 0.83242 0.82667 -0.04693 0.04431 0.15239 1.17435 0.81406 0.75256 0.52552 0.95378 0.85242 0.81703 0.17178 0.03918 0.13088 1.17421 0.81433 0.72509 0.69230 0.85756 0.92828 0.93475 0.11877 0.21140 0.22619 0.50647 0.21600 0.51596 0.25429 0.51583 0.23755 0.51461 0.27344 0.51465 0.27382 0.51630 0.27576 0.51021 0.23370 0.50818 0.21461 0.50638 0.20838 0.50729 0.28372 0.50813 0.25724 0.50813 0.25713 0.45903 0.17021 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 33 Cl Cl O O N C 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 H -0.046654 -0.047547 -0.255455 -0.408851 -0.138244 0.148522 0.382443 0.166861 -0.491685 -0.286916 -0.370238 0.489531 -0.246251 -0.379658 -0.352254 -0.354623 -0.068900 -0.078609 -0.231560 -0.682879 0.277523 0.229749 0.246612 0.211949 0.211533 0.207943 0.256084 0.277213 0.285244 0.208986 0.234631 0.234741 0.370760 0.00000 -1.29980368e+00 1.46702891e+00 -9.70228932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3038 3.7288 -2.4661 5.5588 -118.4872 -132.0443 -134.0905 -11.7312 7.5963 -1.7123 9.7202 -3.8370 -5.8832 -11.7312 7.5963 -1.7123 -407.5753 8.1497 -15.4413 -96.2000 42.8826 -32.8631 -84.1521 4.5316 -16.5064 12.8562 -13917.8371 -1494.2160 -787.3828 -305.2273 224.6606 110.0908 445.4989 -46.3773 457.6711 -2788.7539 -2686.7012 -373.1496 148.0322 -4.8721 36.3585 0 -1703.5144248 5.704E-9 4.782E-5 7.2266994,-2.8526995,-4.3739999,-8.721872,5.6476791,-1.2730582 C01[X(C15H13Cl2N1O2)] -1.2998037 1.4670289 -0.9702289 @ 0.000034365 -0.000073492 0.000056639 0.000065692 0.000059027 -0.000043786 -0.000080874 0.000008309 0.000025917 -0.000114998 -0.000102594 0.000062440 -0.000029061 0.000023275 -0.000007742 0.000054126 -0.000011867 -0.000008589 0.000123179 0.000026064 -0.000035555 -0.000043999 0.000031571 -0.000017614 -0.000004131 -0.000015596 0.000004938 0.000008357 -0.000006755 0.000006525 -0.000017878 -0.000000338 0.000008618 -0.000016422 0.000043142 -0.000037657 0.000005111 -0.000034991 -0.000006148 0.000064256 0.000010535 0.000017561 0.000022946 0.000048973 -0.000022233 0.000051213 -0.000087896 0.000066028 -0.000107064 0.000164015 -0.000105856 -0.000152723 -0.000119234 0.000084256 0.000087407 -0.000016648 0.000006646 0.000006120 -0.000023857 0.000007323 0.000003044 0.000002089 0.000005518 -0.000005549 -0.000004092 -0.000000183 0.000016554 -0.000016045 0.000009481 -0.000012760 0.000002388 -0.000002138 -0.000001574 0.000002835 -0.000004075 -0.000008894 -0.000012076 -0.000008493 -0.000000328 -0.000019972 -0.000000295 -0.000004523 0.000013777 -0.000012027 -0.000013187 0.000013994 -0.000003366 0.000002517 -0.000001369 -0.000001075 -0.000002412 0.000011155 0.000001958 0.000000286 0.000003993 -0.000008770 0.000071204 0.000081683 -0.000038246 297.0719999999998 AuxInfo=1/0/N:20,13,11,10,15,16,19,9,14,12,18,17,7,6,8,2,1,5,4,3/E:(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s16;s2s15;s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278024 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:20,13,11,10,15,16,19,9,14,12,18,17,7,6,8,2,1,5,4,3/E:(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s16;s2s15;s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12283.inp" -scrdir="/scratch/" chk=000278024-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 000278024 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 35 35 16 16 14 12 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 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 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 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 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| 0.000190 0.000064 0.078635 0.023718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.070745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.6006017830 242 556 242 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 297.0719999999998 AuxInfo=1/0/N:20,13,11,10,15,16,19,9,14,12,18,17,7,6,8,2,1,5,4,3/E:(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s16;s2s15;s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553781 0.000000 10.851014 11.753356 0.000000 6.341920 8.870650 4.790475 0.000000 5.520207 6.487654 5.624252 2.641173 0.000000 6.866118 7.680860 4.230944 2.421535 1.408189 0.000000 9.534338 10.381346 1.395877 3.699068 4.235662 2.837348 0.000000 7.200838 8.862332 3.663145 1.382460 2.375233 1.441521 2.426708 0.000000 8.576955 10.137502 2.371076 2.419473 3.690932 2.480051 1.414259 1.402978 0.000000 8.057973 8.039839 3.751018 3.707493 2.549387 1.419372 2.446287 2.456675 2.845698 0.000000 9.312264 9.421280 2.493042 4.210230 3.801234 2.458322 1.428209 2.828126 2.473584 1.405123 0.000000 4.112868 4.115344 7.988149 4.761383 2.440783 3.767949 6.592295 4.799371 6.131681 4.519186 5.911188 0.000000 11.971107 12.305734 1.480291 6.132822 6.560820 5.156186 2.472793 4.898029 3.737321 4.307691 2.903321 8.789826 0.000000 5.313098 5.270529 6.579102 3.939573 1.312982 2.414336 5.186395 3.631626 4.868650 3.050167 4.445081 1.469584 7.331286 0.000000 4.625172 2.786942 9.029599 6.156851 3.704683 4.903375 7.644932 6.077860 7.352078 5.374451 6.776399 1.423727 9.679197 2.489301 0.000000 2.786123 4.632594 8.512197 4.566955 2.928387 4.333603 7.137284 5.010198 6.410219 5.384649 6.707155 1.424532 9.488945 2.529318 2.459913 0.000000 1.820907 4.086265 9.911593 5.840371 4.325964 5.732730 8.538000 6.385789 7.788361 6.749158 8.089898 2.434754 10.886619 3.795900 2.804295 1.400962 0.000000 4.080380 1.821126 10.353900 7.129887 4.878104 6.169928 8.961793 7.239823 8.567648 6.746022 8.150753 2.440596 11.053555 3.775494 1.404630 2.811468 2.405116 0.000000 2.780904 2.784231 10.789649 7.037277 5.170661 6.559254 9.396568 7.413100 8.799513 7.377078 8.768204 2.857927 11.640297 4.327104 2.466024 2.470614 1.413019 1.408384 0.000000 13.251091 13.816280 2.410925 7.182035 7.942164 6.534611 3.728761 6.073065 4.768582 5.795216 4.398414 10.234316 1.525779 8.787662 11.168825 10.858574 12.259469 12.533310 13.071907 0.000000 9.018159 11.036862 2.575957 2.677808 4.550104 3.472797 2.179021 2.174873 1.091931 3.937600 3.461991 6.968933 4.054301 5.794982 8.251852 7.080383 8.418972 9.408287 9.523079 4.773751 0.000000 8.135879 7.380841 4.643723 4.602584 2.856546 2.186836 3.434767 3.458430 3.941529 1.095922 2.158114 4.274233 4.951819 2.858657 4.864188 5.369593 6.653777 6.267206 7.078737 6.474804 5.033390 0.000000 10.220348 9.846979 2.779444 5.302934 4.704122 3.443206 2.200318 3.920879 3.465704 2.164615 1.092755 6.619005 2.590406 5.154532 7.324779 7.545682 8.901827 8.724184 9.466462 4.107226 4.368174 2.472352 0.000000 11.985788 12.045872 2.122678 6.376294 6.541322 5.172391 2.764154 5.096093 4.077187 4.197511 2.854492 8.666804 1.108922 7.208382 9.479523 9.443235 10.827353 10.862746 11.513369 2.188717 4.524544 4.710980 2.355918 0.000000 11.972798 12.009742 2.122713 6.366038 6.523073 5.155697 2.755398 5.084597 4.070146 4.179208 2.838516 8.642745 1.108926 7.184191 9.448998 9.425665 10.808231 10.832543 11.488309 2.188379 4.522013 4.691544 2.340155 1.804009 0.000000 6.258129 5.238482 6.537140 4.718467 2.121790 2.720781 5.187254 4.122408 5.171316 2.802899 4.184167 2.184767 7.076864 1.107284 2.637104 3.484932 4.619442 4.038521 4.885592 8.581636 6.190903 2.229691 4.687901 6.869252 6.839722 0.000000 5.719776 2.912292 8.916113 6.618002 4.016773 4.998714 7.566737 6.313256 7.478070 5.174196 6.536243 2.191428 9.406696 2.705483 1.094691 3.456148 3.898937 2.173441 3.451585 10.922342 8.454184 4.470701 6.934869 9.146532 9.111339 2.380113 0.000000 2.931976 5.724747 7.947668 3.668227 2.627668 3.939454 6.613945 4.327301 5.723883 5.176876 6.392623 2.181029 9.041473 2.754606 3.447990 1.092160 2.179741 3.903622 3.460941 10.338140 6.280686 5.384620 7.327503 9.064669 9.053469 3.842136 4.358392 0.000000 2.919056 2.928232 11.866987 8.004916 6.243815 7.638660 10.475551 8.452995 9.846507 8.469377 9.860230 3.950223 12.730439 5.419383 3.457392 3.459497 2.191141 2.188072 1.092299 14.158275 10.539432 8.160831 10.556458 12.602665 12.577320 5.957267 4.354330 4.363351 0.000000 14.128745 14.361550 3.384432 8.174066 8.729378 7.324904 4.601862 7.005199 5.754686 6.435433 5.032858 10.940270 2.168792 9.476587 11.785608 11.657588 13.055015 13.171226 13.794800 1.105137 5.841575 6.981349 4.522726 2.534890 2.535043 9.162438 11.451110 11.201697 14.886011 0.000000 13.358127 14.158440 2.662609 7.207979 8.169030 6.781091 3.990404 6.193637 4.856897 6.165346 4.812983 10.498486 2.175584 9.076997 11.483978 11.048452 12.442923 12.826898 13.305702 1.103108 4.718796 6.909015 4.647286 3.105128 2.531979 8.941220 11.290020 10.476808 14.383428 1.792325 0.000000 13.369928 14.189759 2.662457 7.216836 8.183951 6.794137 3.996628 6.203077 4.862628 6.178393 4.823060 10.518772 2.176085 9.096660 11.509694 11.063765 12.459851 12.852965 13.327772 1.103132 4.720661 6.923052 4.656167 2.533613 3.105248 8.964485 11.319136 10.486694 14.406011 1.792252 1.788870 0.000000 5.397929 7.925556 5.548726 1.009581 1.992076 2.333432 4.332134 1.906139 3.209204 3.746257 4.553293 3.838639 6.804070 3.198358 5.253358 3.560427 4.831998 6.163235 6.030822 7.959020 3.636425 4.460422 5.623194 6.967385 6.954736 4.111699 5.800095 2.663466 6.995366 8.907022 8.030362 8.041263 0.000000 C15H13Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:20,13,11,10,15,16,19,9,14,12,18,17,7,6,8,2,1,5,4,3/E:(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2/rA:33ClClOON2C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s3;s4s6;s7s8;s6;s7s10;;s3;s5s12;s12;s12;s1s16;s2s15;s17s18;s13;s9;s10;s11;s13;s13;s14;s15;s16;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6008495 0.0864112 0.0756218 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= 11935 NPrTT= 59797 LenC2= 9181 LenP2D= 28703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 221 221 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.21266175242 -1703.28679409862 -0.074132346193 -1703.48085138959 -0.194057290974 -1703.47528885786 0.005562531728 -1703.50618970773 -0.030900849864 -1703.51422501294 -0.008035305219 -1703.51441658069 -0.000191567744 -1703.51446858887 -0.000052008178 -1703.51447210762 -0.000003518749 -1703.51444864626 0.000023461353 -1703.51444867640 -0.000000030132 -1703.51444869153 -0.000000015131 -1703.51444903766 -0.000000346136 -1703.51444905833 -0.000000020668 -1703.51444905920 -0.000000000873 -1703.51444905934 -0.000000000134 -1703.51444905938 -0.000000000042 -1703.51444905936 0.000000000021 -1703.51444906 18 1.697150187117e+03 -7.128414654074e+03 2.169149416115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467299. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.04D+03 4.05D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.99D+02 4.38D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.89D+00 1.86D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.31D-03 6.70D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.10D-07 9.11D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.93D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.02D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.368 -5.003 216.509 0.269 0.410 82.443 906.115 -40.236 459.581 0.655 1.410 123.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2210.300S 2018-03-25T21:45:14.000+02:00 -100.71696 -100.71425 -18.80330 -18.78641 -14.02775 -9.98841 -9.98727 -9.98177 -9.97654 -9.96763 -9.96231 -9.95000 -9.94753 -9.94284 -9.93889 -9.93410 -9.92818 -9.91941 -9.90839 -9.90174 -9.19595 -9.19324 -7.02184 -7.01914 -7.00792 -7.00756 -7.00523 -7.00482 -0.97996 -0.97536 -0.87403 -0.83712 -0.80148 -0.78464 -0.76709 -0.72185 -0.70964 -0.68869 -0.68416 -0.67238 -0.62033 -0.58987 -0.57761 -0.56203 -0.54582 -0.52318 -0.50507 -0.48743 -0.48154 -0.46686 -0.44074 -0.43850 -0.43425 -0.42434 -0.40756 -0.40444 -0.40188 -0.39035 -0.38288 -0.37855 -0.37050 -0.35582 -0.35263 -0.35256 -0.34992 -0.34430 -0.33381 -0.32389 -0.31265 -0.30650 -0.29394 -0.29046 -0.28471 -0.27787 -0.26917 -0.24669 -0.23947 -0.23515 -0.21116 -0.19373 -0.11456 -0.06426 -0.04708 -0.04461 -0.03187 -0.00512 -0.00057 0.04115 0.05751 0.07439 0.07659 0.08115 0.08583 0.10404 0.10774 0.11155 0.13382 0.13555 0.14343 0.15241 0.15358 0.15715 0.16266 0.16710 0.17532 0.17674 0.18471 0.18884 0.20675 0.22406 0.22776 0.23350 0.23734 0.25223 0.25977 0.26124 0.26434 0.26956 0.27332 0.28108 0.29131 0.29425 0.29832 0.30656 0.30921 0.31702 0.32540 0.33017 0.34004 0.34322 0.34731 0.34935 0.35877 0.36669 0.37136 0.37476 0.37629 0.39002 0.39086 0.39796 0.39863 0.40373 0.40920 0.41239 0.42476 0.43111 0.44271 0.45700 0.46392 0.46787 0.46912 0.48785 0.50642 0.51023 0.51435 0.53604 0.55327 0.57355 0.58491 0.59126 0.59792 0.60643 0.61673 0.62706 0.63903 0.64376 0.65821 0.66838 0.68813 0.69161 0.71397 0.72851 0.73120 0.73990 0.76426 0.78938 0.81198 0.82092 0.83584 0.85289 0.86859 0.88388 0.89441 0.90768 0.91944 0.93196 0.94045 0.95435 0.97418 0.98724 1.00866 1.01743 1.02652 1.05924 1.06113 1.07055 1.07575 1.08878 1.10438 1.12344 1.15960 1.17543 1.19163 1.21218 1.24781 1.25483 1.27201 1.31453 1.32891 1.39405 1.43875 1.53930 1.73451 1.80486 5.85766 5.86864 5.88689 5.89584 5.90058 5.90673 8.76698 8.83923 22.23485 22.30207 22.48704 22.48978 22.49601 22.52233 22.56192 22.61153 22.61798 22.63172 22.66174 22.67290 22.70611 22.75635 22.76792 31.54015 41.52790 41.55937 217.66243 217.74908 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 33 Cl Cl O O N C 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 H -0.046601 -0.047509 -0.255476 -0.408857 -0.138280 0.148296 0.382637 0.166899 -0.491610 -0.286821 -0.370285 0.489594 -0.246361 -0.379710 -0.352252 -0.354534 -0.068959 -0.078685 -0.231576 -0.682848 0.277517 0.229779 0.246566 0.211968 0.211545 0.207955 0.256085 0.277182 0.285238 0.208987 0.234623 0.234734 0.370759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C C C C C C -0.046601 -0.047509 -0.255476 -0.038098 -0.138280 0.148296 0.382637 0.166899 -0.214093 -0.057042 -0.123720 0.489594 0.177152 -0.171754 -0.096166 -0.077352 -0.068959 -0.078685 0.053661 -0.004503 0.00000 -1.33664209e+00 -1.73102301e+00 -1.90806314e-02 4.84368495e+02 -5.00286285e+00 2.16508551e+02 2.69182240e-01 4.10446255e-01 8.24427059e+01 -2.4699 -1.1003 -0.0028 -0.0024 -0.0021 5.9581 17.0822 27.5055 37.6204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8579 27.4883 37.6195 60.6613 99.4841 105.7199 110.7135 148.5284 156.9746 164.3252 194.0994 210.8559 219.6567 227.9877 245.1907 267.6724 313.8779 330.4885 351.8029 375.2191 388.7311 407.8305 448.9447 467.4191 478.5424 514.2353 557.3172 561.9751 599.3298 625.3429 646.3187 674.6154 725.3984 730.2206 751.3419 751.7378 783.3949 813.4160 829.0663 857.3867 863.7539 865.4912 872.1646 898.7654 920.1767 921.2296 953.1651 957.5804 978.7604 1030.3055 1088.4299 1102.6552 1114.4370 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