Gaussian 09 GINC-KIMIK2072 CBGUSER 000265887 EM64L-G09RevD.01 4-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 299.0646999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,9,11,12,7,10,6,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:30ClClOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s6;s6;s6;s4s5s7;s1s8;s2s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;s7;s13;s14;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3078.inp" -scrdir="/scratch/" chk=000265887.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 000265887 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 35 35 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 6 7 10 30 10 7 8 9 10 21 11 13 12 14 15 16 17 22 18 23 19 24 20 25 19 26 20 27 28 29 1.7219 1.7265 1.4645 1.4553 1.3801 0.995 1.2029 1.5222 1.4922 1.4951 1.5012 1.1025 1.4012 1.404 1.4007 1.4028 1.398 1.3958 1.3964 1.0912 1.3976 1.0936 1.3968 1.0902 1.3984 1.0902 1.4001 1.0895 1.3993 1.0901 1.0901 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 7 7 8 3 3 6 6 10 6 6 11 6 6 12 4 4 5 1 1 8 2 2 9 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 4 6 6 6 6 6 7 7 7 7 7 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 20 20 20 30 8 9 8 9 9 10 21 10 21 21 11 13 13 12 14 14 5 7 7 8 15 15 9 16 16 17 22 22 18 23 23 19 24 24 20 25 25 19 26 26 20 27 27 17 28 28 18 29 29 112.6102 116.2901 114.7776 121.6301 118.634 114.755 115.5434 114.3308 121.3398 120.259 114.1038 121.603 119.7842 118.6104 121.4992 119.9291 118.57 120.0296 107.3309 132.6367 119.8987 118.4647 121.6359 119.4147 118.6881 121.8944 120.2609 119.8342 119.9046 120.1692 119.4021 120.4275 119.0001 120.2851 120.7136 118.786 120.4857 120.7281 120.2965 119.7999 119.9026 120.3421 119.7127 119.9452 120.195 119.7875 120.0173 120.2342 119.7191 120.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 3 3 6 6 21 21 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 1 1 8 8 2 2 9 9 8 8 22 22 9 9 23 23 11 11 24 24 12 12 25 25 13 13 26 26 14 14 27 27 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 7 10 21 10 21 11 13 11 13 11 13 12 14 12 14 12 14 4 5 4 5 4 5 1 15 1 15 17 22 17 22 2 16 2 16 18 23 18 23 19 24 19 24 20 25 20 25 19 26 19 26 20 27 20 27 17 28 17 28 18 29 18 29 15 28 15 28 16 29 16 29 -0.7765 179.7577 -0.518 154.8276 -154.234 1.1116 38.8187 -141.7598 106.2102 -74.3684 -99.1301 80.2914 123.3878 -57.085 57.4495 -123.0233 -98.0189 81.5082 -144.4092 36.2194 147.9088 -31.4626 -8.8421 171.7865 0.1091 179.7926 -179.3189 0.3645 -179.604 0.5876 -0.1653 -179.9736 -1.8181 178.7986 178.6485 -0.7348 -178.9498 1.4384 0.5912 -179.0207 179.4466 -0.9524 -0.2412 179.3598 -179.0409 0.7966 0.3467 -179.8158 -0.1506 -179.7874 179.6577 0.0209 -0.0766 179.9862 179.5312 -0.406 -0.0833 179.7364 -179.6826 0.1371 0.1886 -179.9765 -179.6485 0.1864 0.2776 -179.5417 179.914 0.0947 -0.3216 179.8441 179.6155 -0.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9839 LenP2D= 31496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.74D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00478 0.01106 0.01514 0.01756 0.01864 0.01972 0.02030 0.02083 0.02086 0.02093 0.02104 0.02108 0.02112 0.02114 0.02118 0.02121 0.02124 0.02128 0.02214 0.02485 0.02624 0.03216 0.03957 0.04937 0.05117 0.11023 0.15289 0.15823 0.15996 0.15999 0.16000 0.16002 0.16009 0.16042 0.16113 0.16675 0.16907 0.18498 0.20470 0.21979 0.22008 0.22486 0.23053 0.23751 0.24301 0.24442 0.25104 0.25380 0.26095 0.26631 0.28168 0.29440 0.31655 0.32178 0.33230 0.33443 0.33832 0.34292 0.34486 0.34707 0.34778 0.34792 0.34798 0.34830 0.34897 0.35537 0.37625 0.39465 0.41772 0.41844 0.42552 0.43542 0.45117 0.45435 0.45717 0.45947 0.46168 0.46603 0.47314 0.48306 0.49100 0.51662 1.01318 RFO step: Lambda=-6.31638709D-06. 1 2 3 0.00294782 0.00000352 0.00000000 0.00000465 0.00000411 0.00000411 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 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 3.45046 3.46475 2.84510 2.82979 2.65530 1.88158 2.35347 2.87595 2.85956 2.86844 2.83986 2.07050 2.67526 2.68315 2.67273 2.68358 2.66129 2.66102 2.66290 2.06771 2.66427 2.06533 2.66800 2.06669 2.66894 2.06667 2.66890 2.06858 2.67086 2.06865 2.06927 2.06931 1.90568 2.02381 1.97173 2.10851 2.03496 2.05035 2.01799 2.01038 2.14553 2.04315 1.99958 2.14860 2.08973 2.04446 2.16147 2.07594 2.04575 2.14828 1.90182 2.23304 2.11572 2.03356 2.13382 2.10569 2.03784 2.13922 2.12157 2.07032 2.09125 2.11623 2.05864 2.10826 2.08330 2.08947 2.11041 2.07730 2.09372 2.11213 2.09276 2.09059 2.09982 2.09578 2.08932 2.09809 2.09043 2.08690 2.10584 2.09174 2.08577 2.10562 0.01003 -3.14046 -0.01971 2.64227 -2.70867 -0.04669 0.97366 -2.19875 2.16429 -1.00812 -1.43378 1.67700 2.43994 -0.69254 1.28955 -1.84292 -1.41487 1.73584 -2.75709 0.37505 2.31690 -0.83414 -0.35590 2.77625 -0.04073 3.11590 3.13093 0.00438 -3.11079 0.02168 0.00179 3.13427 -0.04958 3.12481 3.08304 -0.02576 -3.12639 0.02580 0.02372 -3.10728 -3.13552 0.00271 -0.00830 3.12993 -3.10211 0.03014 0.00788 3.14013 -0.00394 -3.13973 -3.13631 0.01109 -0.00423 3.13977 3.12647 -0.01271 0.00596 -3.14144 -3.13223 0.00356 0.01275 -3.14063 -3.11940 0.01040 -0.00002 -3.13574 3.13574 0.00002 -0.01453 3.13900 3.12465 -0.00502 0.00000 -0.00011 -0.00008 0.00006 0.00004 0.00000 0.00001 -0.00010 0.00015 0.00013 0.00003 0.00002 0.00004 0.00004 0.00004 -0.00001 0.00002 0.00001 0.00003 -0.00008 0.00002 -0.00009 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00016 -0.00024 0.00006 0.00022 0.00008 -0.00005 -0.00014 0.00008 0.00003 0.00001 0.00002 -0.00003 0.00033 -0.00026 -0.00007 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00013 -0.00014 0.00001 0.00002 -0.00005 0.00003 0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00009 0.00004 -0.00005 -0.00010 0.00009 0.00013 0.00007 0.00011 0.00016 0.00020 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00005 0.00000 -0.00002 -0.00004 -0.00006 0.00001 0.00007 0.00005 0.00011 -0.00003 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00013 -0.00023 0.00007 -0.00018 0.00011 0.00000 -0.00002 0.00003 0.00002 0.00010 0.00010 0.00004 0.00007 -0.00001 0.00004 -0.00002 0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00005 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00017 -0.00019 -0.00021 -0.00005 0.00037 0.00020 0.00010 -0.00004 -0.00009 -0.00009 -0.00030 0.00027 0.00003 -0.00007 0.00006 0.00000 0.00008 -0.00006 -0.00004 -0.00006 0.00010 -0.00005 0.00000 0.00004 -0.00006 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00067 -0.00072 0.00046 -0.00003 0.00008 -0.00042 0.00189 0.00245 0.00165 0.00221 0.00196 0.00252 0.00235 0.00227 0.00252 0.00245 0.00228 0.00220 -0.00123 -0.00271 -0.00141 -0.00289 -0.00092 -0.00240 -0.00012 0.00011 -0.00066 -0.00042 -0.00020 -0.00027 0.00035 0.00027 -0.00044 -0.00041 -0.00037 -0.00033 0.00017 0.00016 0.00010 0.00009 0.00042 0.00032 0.00019 0.00008 0.00034 0.00021 0.00029 0.00017 -0.00004 -0.00002 0.00004 0.00006 0.00018 0.00002 0.00019 0.00003 0.00013 -0.00008 0.00024 0.00003 -0.00001 -0.00005 0.00012 0.00008 -0.00021 0.00000 -0.00023 -0.00001 -0.00022 -0.00018 -0.00006 -0.00003 0.00009 0.00002 0.00015 -0.00007 0.00004 0.00001 0.00002 0.00000 0.00007 -0.00005 0.00001 0.00002 -0.00004 0.00004 -0.00011 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00013 -0.00004 -0.00006 -0.00012 0.00013 0.00006 -0.00002 0.00014 0.00016 -0.00008 -0.00013 0.00012 -0.00010 -0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00001 -0.00004 0.00003 -0.00008 0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00059 0.00084 -0.00004 -0.00021 -0.00022 -0.00039 0.00043 -0.00006 0.00031 -0.00018 0.00051 0.00002 0.00036 0.00073 0.00041 0.00079 0.00029 0.00066 -0.00181 -0.00029 -0.00193 -0.00041 -0.00177 -0.00025 -0.00002 -0.00036 0.00046 0.00012 0.00028 0.00029 -0.00017 -0.00017 -0.00016 0.00038 -0.00053 0.00001 -0.00006 -0.00011 0.00029 0.00024 -0.00029 -0.00023 0.00004 0.00010 0.00029 0.00032 -0.00024 -0.00021 0.00008 0.00001 0.00007 0.00001 -0.00036 -0.00006 -0.00031 -0.00001 -0.00015 0.00003 -0.00021 -0.00003 0.00016 0.00002 0.00013 -0.00001 0.00009 -0.00009 0.00015 -0.00003 0.00013 0.00027 -0.00017 -0.00003 -0.00004 -0.00021 0.00022 -0.00024 0.00015 0.00000 0.00000 0.00002 0.00009 0.00005 0.00010 0.00006 0.00003 0.00004 -0.00007 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00007 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00010 -0.00021 -0.00024 -0.00032 0.00009 0.00043 0.00019 0.00024 0.00013 -0.00017 -0.00021 -0.00017 0.00017 -0.00001 -0.00009 0.00008 0.00001 0.00006 -0.00008 0.00002 -0.00004 0.00006 -0.00002 -0.00007 0.00009 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00006 0.00002 -0.00003 0.00001 0.00005 -0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00008 0.00012 0.00043 -0.00024 -0.00015 -0.00081 0.00233 0.00240 0.00197 0.00204 0.00246 0.00253 0.00270 0.00300 0.00293 0.00323 0.00257 0.00287 -0.00304 -0.00300 -0.00333 -0.00329 -0.00269 -0.00265 -0.00013 -0.00024 -0.00021 -0.00031 0.00010 0.00003 0.00017 0.00009 -0.00061 -0.00003 -0.00090 -0.00032 0.00010 0.00004 0.00038 0.00032 0.00014 0.00009 0.00024 0.00019 0.00062 0.00052 0.00006 -0.00004 0.00004 -0.00001 0.00012 0.00007 -0.00019 -0.00004 -0.00013 0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00015 -0.00003 0.00025 0.00008 -0.00012 -0.00009 -0.00007 -0.00004 -0.00009 0.00009 -0.00024 -0.00006 3.45042 3.46455 2.84532 2.82955 2.65545 1.88158 2.35347 2.87598 2.85965 2.86849 2.83996 2.07055 2.67528 2.68319 2.67266 2.68359 2.66130 2.66104 2.66293 2.06768 2.66429 2.06525 2.66801 2.06670 2.66892 2.06670 2.66891 2.06859 2.67089 2.06866 2.06927 2.06932 1.90559 2.02360 1.97149 2.10819 2.03504 2.05078 2.01818 2.01062 2.14566 2.04298 1.99936 2.14844 2.08991 2.04446 2.16137 2.07601 2.04576 2.14834 1.90174 2.23307 2.11567 2.03362 2.13380 2.10562 2.03793 2.13918 2.12159 2.07033 2.09123 2.11625 2.05857 2.10832 2.08332 2.08944 2.11041 2.07735 2.09365 2.11215 2.09274 2.09060 2.09983 2.09575 2.08932 2.09811 2.09043 2.08687 2.10587 2.09171 2.08575 2.10566 0.01011 -3.14034 -0.01928 2.64203 -2.70882 -0.04750 0.97598 -2.19636 2.16626 -1.00609 -1.43132 1.67953 2.44264 -0.68954 1.29248 -1.83969 -1.41230 1.73871 -2.76014 0.37205 2.31357 -0.83743 -0.35858 2.77360 -0.04087 3.11566 3.13072 0.00407 -3.11069 0.02171 0.00196 3.13436 -0.05019 3.12478 3.08213 -0.02608 -3.12628 0.02584 0.02411 -3.10696 -3.13538 0.00281 -0.00806 3.13012 -3.10149 0.03066 0.00794 3.14009 -0.00390 -3.13974 -3.13619 0.01116 -0.00442 3.13973 3.12634 -0.01269 0.00595 -3.14148 -3.13219 0.00356 0.01290 -3.14066 -3.11915 0.01047 -0.00014 -3.13583 3.13567 -0.00002 -0.01461 3.13909 3.12441 -0.00508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000067 0.009811 0.002948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.506587e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 6 7 10 30 10 7 8 9 10 21 11 13 12 14 15 16 17 22 18 23 19 24 20 25 19 26 20 27 28 29 1.8259 1.8335 1.5056 1.4975 1.4051 0.9957 1.2454 1.5219 1.5132 1.5179 1.5028 1.0957 1.4157 1.4199 1.4143 1.4201 1.4083 1.4081 1.4091 1.0942 1.4099 1.0929 1.4118 1.0936 1.4123 1.0936 1.4123 1.0946 1.4134 1.0947 1.095 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 10 3 3 7 7 8 3 3 6 6 10 6 6 11 6 6 12 4 4 5 1 1 8 2 2 9 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 4 6 6 6 6 6 7 7 7 7 7 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 20 20 20 30 8 9 8 9 9 10 21 10 21 21 11 13 13 12 14 14 5 7 7 8 15 15 9 16 16 17 22 22 18 23 23 19 24 24 20 25 25 19 26 26 20 27 27 17 28 28 18 29 29 109.1877 115.9559 112.9718 120.8089 116.5944 117.4764 115.6224 115.1863 122.9299 117.0639 114.5674 123.1059 119.7328 117.1391 123.8428 118.9424 117.2129 123.0874 108.9663 127.944 121.2217 116.5143 122.2588 120.6473 116.7595 122.5681 121.5572 118.6207 119.82 121.2511 117.9516 120.7944 119.3643 119.718 120.9174 119.0204 119.9612 121.0162 119.9063 119.7821 120.3108 120.0794 119.7089 120.2115 119.7727 119.5706 120.6559 119.8478 119.5056 120.6431 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 30 30 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 3 3 6 6 21 21 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 1 1 8 8 2 2 9 9 8 8 22 22 9 9 23 23 11 11 24 24 12 12 25 25 13 13 26 26 14 14 27 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 7 10 21 10 21 11 13 11 13 11 13 12 14 12 14 12 14 4 5 4 5 4 5 1 15 1 15 17 22 17 22 2 16 2 16 18 23 18 23 19 24 19 24 20 25 20 25 19 26 19 26 20 27 20 27 17 28 17 28 18 29 18 29 15 28 15 28 16 29 16 0.5745 -179.935 -1.1293 151.3909 -155.1953 -2.6751 55.7866 -125.9793 124.0047 -57.7613 -82.1493 96.0848 139.7981 -39.6794 73.886 -105.5915 -81.0662 99.4563 -157.9699 21.4888 132.7488 -47.7925 -20.3913 159.0674 -2.3339 178.5278 179.3892 0.2509 -178.235 1.2424 0.1027 179.5802 -2.8408 179.0382 176.645 -1.4759 -179.1287 1.478 1.3592 -178.034 -179.6519 0.1555 -0.4754 179.332 -177.7381 1.7268 0.4515 179.9164 -0.2258 -179.8931 -179.6971 0.6356 -0.2424 179.8955 179.1336 -0.7284 0.3416 -179.9912 -179.4634 0.2038 0.7306 -179.9451 -178.7285 0.5959 -0.001 -179.6645 179.6645 0.001 -0.8322 179.8513 179.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 299.0646999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,9,11,12,7,10,6,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:30ClClOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s6;s6;s6;s4s5s7;s1s8;s2s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;s7;s13;s14;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036915 0.000000 2.780983 4.114900 0.000000 5.867803 3.997332 3.567089 0.000000 4.351364 4.793747 3.048992 2.239062 0.000000 3.049548 3.038735 1.464544 3.693282 3.188791 0.000000 3.978167 3.095722 1.455305 2.322208 2.479251 1.522242 0.000000 2.708070 3.787535 2.511477 4.313608 3.104946 1.492217 2.631814 0.000000 3.801670 2.705164 2.493091 4.747403 4.638664 1.495088 2.594952 2.516030 0.000000 4.528508 3.893814 2.501088 1.380144 1.202893 2.635865 1.501167 3.085628 3.938722 0.000000 1.721920 5.159519 2.995494 5.294455 3.652458 2.526137 3.621745 1.401180 3.452336 3.946426 0.000000 5.169002 1.726457 3.607218 4.923509 5.289718 2.526967 3.199174 3.441917 1.400691 4.444520 4.595581 0.000000 4.002845 3.590050 3.711932 4.473843 3.400177 2.505877 3.352841 1.404025 3.270836 3.468973 2.412192 3.710509 0.000000 3.613543 4.000939 3.062444 5.963446 5.660005 2.509197 3.685939 3.283186 1.402828 5.061563 3.740875 2.410238 4.233796 0.000000 2.685875 6.124006 4.355838 6.229739 4.355229 3.816103 4.851972 2.443863 4.673229 4.909507 1.397964 5.684912 2.807089 4.926335 0.000000 6.135795 2.691159 4.793895 6.219742 6.683575 3.817385 4.527636 4.659895 2.444583 5.819917 5.685853 1.395762 4.885179 2.809462 6.715063 0.000000 4.500549 4.858504 4.870366 5.539683 4.137553 3.791098 4.645062 2.428400 4.529022 4.525173 2.778774 4.982363 1.396373 5.302038 2.424597 6.038850 0.000000 4.880894 4.501464 4.386025 7.070792 6.976990 3.794532 4.877049 4.535009 2.427308 6.300387 5.008802 2.775170 5.289632 1.397599 6.077035 2.425741 6.302152 0.000000 3.983514 5.990999 5.129852 6.328552 4.560839 4.302410 5.264222 2.810250 5.107261 5.146729 2.408060 5.838981 2.425453 5.594403 1.396810 6.861524 1.400130 6.649125 0.000000 6.005993 3.988216 5.101717 7.181678 7.415275 4.304423 5.219759 5.100191 2.809467 6.619927 5.849427 2.404903 5.561758 2.426334 6.876751 1.398427 6.623117 1.399281 7.214940 0.000000 4.873434 2.858590 2.157697 2.389561 3.348252 2.285666 1.102540 3.590709 2.817454 2.195667 4.640229 3.070764 4.204024 3.899541 5.901066 4.258571 5.555287 4.884239 6.278274 5.033554 0.000000 4.872080 2.757571 4.007041 4.120174 3.596719 2.710631 3.278244 2.164777 3.266570 3.407293 3.404523 3.295295 1.091163 4.447106 3.898233 4.464197 2.158649 5.369581 3.412940 5.376358 3.912079 0.000000 2.785813 4.865526 2.883867 6.209145 5.599537 2.707596 3.888921 3.287141 2.161033 5.160731 3.339150 3.402088 4.462125 1.093559 4.525515 3.902985 5.401952 2.167308 5.430051 3.419261 4.275401 4.899764 0.000000 2.827069 7.161421 5.016075 7.089719 5.100941 4.688486 5.700257 3.428179 5.511832 5.741069 2.163346 6.614197 3.897256 5.563123 1.090214 7.587685 3.416945 6.680869 2.166841 7.607916 6.756163 4.988402 4.990885 0.000000 7.170242 2.836553 5.697176 6.636269 7.329830 4.689562 5.231231 5.492468 3.429483 6.421316 6.607511 2.163445 5.511263 3.899595 7.575568 1.090160 6.626881 3.417796 7.577380 2.168407 4.842986 4.918051 4.993101 8.492710 0.000000 5.590036 5.161976 5.806638 5.994675 4.775467 4.660828 5.395094 3.414023 5.301473 5.158210 3.868276 5.523014 2.156158 6.154212 3.410316 6.505674 1.089504 7.048867 2.160632 7.203177 6.223707 2.481834 6.362077 4.316245 6.946339 0.000000 5.187038 5.591531 5.087740 8.019357 7.811477 4.664686 5.771581 5.312005 3.413046 7.192520 5.556688 3.865281 6.147963 2.156836 6.556195 3.412366 7.057886 1.090119 7.241201 2.160833 5.806686 6.334375 2.491761 7.016162 4.318035 7.840582 0.000000 4.842727 6.963356 6.190802 7.250365 5.416773 5.392520 6.325213 3.900370 6.165527 6.106158 3.398193 6.854608 3.412144 6.598711 2.156943 7.822816 2.162383 7.594971 1.090138 8.151906 7.344174 4.310917 6.404848 2.495214 8.500541 2.488631 8.132968 0.000000 6.977792 4.848805 6.162012 8.193074 8.499150 5.394754 6.282597 6.155681 3.899832 7.686183 6.862918 3.395248 6.559768 3.413451 7.835050 2.157858 7.560697 2.162124 8.146047 1.090373 6.030111 6.343144 4.318921 8.530244 2.496031 8.084031 2.489392 9.039199 0.000000 6.461583 4.794681 4.379205 0.994961 2.367881 4.520676 3.226915 4.926498 5.658641 1.987616 5.816907 5.833344 4.945313 6.879661 6.600102 7.139189 5.837527 8.017226 6.602150 8.131093 3.382195 4.613409 7.079306 7.425107 7.517085 6.194622 8.964115 7.434242 9.144907 0.000000 0.3608726 0.2719441 0.2194203 -10.04410 -9.99291 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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 0.74381 1.22404 0.97461 1.00913 1.08987 0.92598 1.80135 1.80338 1.78429 0.22715 0.22687 0.22825 0.90817 0.93618 0.69501 0.92460 0.93086 0.55312 0.74381 1.22404 0.97456 1.00928 1.08690 0.93166 1.79961 1.79260 1.79686 0.22700 0.22777 0.22746 0.88914 0.79821 0.85220 0.86448 0.73860 0.81734 1.13268 0.85887 0.97446 0.97674 1.35099 1.01177 0.97692 0.44357 0.23381 0.26398 1.13232 0.85943 0.95084 0.87825 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0.14025 0.18205 1.17437 0.81412 0.75494 0.51175 0.83429 0.85628 0.93520 0.12858 0.06979 0.15870 1.17437 0.81411 0.75526 0.51230 0.90884 0.85209 0.86345 0.03395 0.19879 0.12435 1.17439 0.81413 0.75657 0.52790 0.84163 0.86665 0.90973 0.19138 0.13356 0.00776 1.17440 0.81413 0.75691 0.52734 0.92967 0.83502 0.85268 0.15272 0.10634 0.07150 0.50629 0.21972 0.51483 0.23364 0.51122 0.22231 0.51391 0.23048 0.51374 0.22830 0.51813 0.24782 0.51718 0.24430 0.51762 0.24693 0.51711 0.24393 0.47101 0.14608 -1.6163 0.3804 2.6195 3.1015 -115.4397 -116.5489 -128.2482 -3.1183 5.1489 -2.0529 4.6392 3.5300 -8.1692 -3.1183 5.1489 -2.0529 -57.7127 -20.5005 24.2547 53.9142 23.2977 27.1027 5.6179 6.9527 -3.5008 10.2449 -3295.8554 -2112.6680 -1366.8925 -166.2897 99.9246 -252.6136 119.4212 164.8264 129.7641 -775.0094 -781.4695 -606.5576 24.8721 81.7707 -34.1468 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 0 299.0646999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,9,11,12,7,10,6,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:30ClClOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s6;s6;s6;s4s5s7;s1s8;s2s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;s7;s13;s14;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042186 0.000000 3.169278 4.495320 0.000000 6.403632 4.244411 3.702958 0.000000 4.897073 5.202991 2.970468 2.331532 0.000000 3.202669 3.210729 1.505562 3.669888 3.239625 0.000000 4.348238 3.514511 1.497462 2.367561 2.472051 1.521888 0.000000 2.831581 3.707518 2.559456 4.229856 3.217734 1.513215 2.639126 0.000000 3.712880 2.829439 2.520831 4.695761 4.711193 1.517913 2.586219 2.591024 0.000000 5.066447 4.252833 2.539107 1.405123 1.245401 2.657271 1.502790 3.114193 3.956251 0.000000 1.825902 4.977849 3.179449 5.459549 3.996631 2.575676 3.774717 1.415685 3.421179 4.206219 0.000000 4.980182 1.833469 3.762877 4.984338 5.496888 2.587601 3.356492 3.422728 1.414348 4.591510 4.414827 0.000000 4.127874 3.455657 3.686074 4.059033 3.313329 2.537127 3.238915 1.419863 3.492699 3.250671 2.419499 3.852756 0.000000 3.485592 4.129230 2.934888 5.837986 5.643882 2.531205 3.554856 3.510579 1.420089 4.992261 3.877960 2.419503 4.653156 0.000000 2.759180 5.830704 4.520655 6.339953 4.713854 3.873796 4.985135 2.472996 4.687695 5.144196 1.408295 5.498012 2.815968 5.171395 0.000000 5.839804 2.769367 4.917671 6.267665 6.884387 3.885378 4.654063 4.694818 2.475367 5.952000 5.505853 1.408150 5.145640 2.822965 6.540344 0.000000 4.628200 4.580288 4.892490 5.171236 4.146116 3.844213 4.587511 2.468996 4.735590 4.389994 2.803730 5.047259 1.409148 5.776533 2.442994 6.230848 0.000000 4.611791 4.630548 4.303656 6.968801 7.000229 3.840366 4.794522 4.754894 2.466127 6.265373 5.076561 2.798939 5.771806 1.409873 6.262449 2.445248 6.838422 0.000000 4.087258 5.661152 5.233340 6.216680 4.778752 4.368988 5.316145 2.856434 5.229096 5.220573 2.434454 5.762281 2.442311 5.995085 1.411846 6.856630 1.412322 7.053153 0.000000 5.677841 4.094569 5.133136 7.158127 7.538500 4.372159 5.248726 5.241250 2.854994 6.675766 5.779055 2.430473 5.977061 2.445967 6.870526 1.412341 7.033605 1.413357 7.432934 0.000000 5.175396 3.367332 2.199843 2.471576 3.347611 2.243649 1.095659 3.561182 2.727290 2.197270 4.733142 3.211900 4.079555 3.632320 5.980282 4.351617 5.471174 4.666941 6.288063 4.971193 0.000000 4.998097 2.762505 3.900683 3.400225 3.304249 2.717676 3.033108 2.168321 3.558867 2.948067 3.411234 3.622383 1.094184 4.892329 3.910144 4.938407 2.171729 5.938719 3.433109 5.958589 3.674184 0.000000 2.822467 4.987058 2.598722 6.007296 5.469598 2.691671 3.642307 3.577550 2.160117 4.993079 3.662438 3.404895 4.899169 1.092924 4.985768 3.915663 5.958775 2.181735 5.996403 3.441491 3.881938 5.285624 0.000000 2.848917 6.841823 5.216234 7.318934 5.545491 4.744108 5.879538 3.454288 5.471798 6.065710 2.169419 6.356470 3.909451 5.731768 1.093644 7.301027 3.440842 6.755766 2.185416 7.471596 6.878134 5.003621 5.412631 0.000000 6.847150 2.864352 5.862794 6.730559 7.579953 4.758415 5.409924 5.476821 3.457173 6.598885 6.361122 2.171894 5.701283 3.916400 7.295772 1.093637 6.715906 3.443438 7.450591 2.186902 5.026407 5.356172 5.008939 8.093297 0.000000 5.722790 4.866579 5.790984 5.449900 4.675938 4.708386 5.280317 3.454496 5.551506 4.906150 3.898337 5.657681 2.171704 6.688652 3.437694 6.807412 1.094647 7.692238 2.180230 7.742673 6.085697 2.496996 6.953613 4.351810 7.148614 0.000000 4.910562 5.724919 4.940388 7.873809 7.778593 4.702530 5.635032 5.577020 3.452223 7.108151 5.698101 3.893563 6.691938 2.171599 6.855062 3.438949 7.704039 1.094683 7.777240 2.180131 5.517384 6.940444 2.511982 7.207647 4.353216 8.606016 0.000000 4.930798 6.591833 6.299334 7.138717 5.651948 5.463983 6.384176 3.951412 6.291810 6.190364 3.425733 6.767723 3.439004 7.022103 2.172147 7.807253 2.184208 8.029415 1.095008 8.381173 7.360522 4.343600 7.009282 2.514185 8.347430 2.523105 8.720947 0.000000 6.607663 4.940661 6.194147 8.170106 8.627813 5.467148 6.315265 6.304225 3.950004 7.744738 6.784963 3.422502 7.002702 3.441959 7.822063 2.171911 8.007469 2.185027 8.380536 1.095034 5.972763 6.967647 4.353601 8.370328 2.515252 8.682131 2.522329 9.288350 0.000000 6.994486 5.020252 4.462709 0.995689 2.414477 4.474804 3.241756 4.808260 5.603259 1.971145 5.959509 5.894455 4.465059 6.755440 6.685364 7.197078 5.383432 7.921652 6.434673 8.118709 3.451523 3.824495 6.872968 7.647226 7.625354 5.530420 8.823257 7.264636 9.135872 0.000000 0.3351997 0.2670213 0.2161433 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= 230 230 230 230 230 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9795 LenP2D= 31251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.33D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1721.75155734491 -1721.72110247384 0.030454871063 -1722.00102346254 -0.279920988696 -1721.94973870588 0.051284756661 -1722.11932490779 -0.169586201908 -1722.12718428860 -0.007859380816 -1722.12841352143 -0.001229232828 -1722.12866595231 -0.000252430875 -1722.12868007270 -0.000014120398 -1722.12892813274 -0.000248060036 -1722.12892807214 0.000000060601 -1722.12892849241 -0.000000420276 -1722.12892881456 -0.000000322149 -1722.12892886702 -0.000000052454 -1722.12892887311 -0.000000006098 -1722.12892887330 -0.000000000187 -1722.12892887332 -0.000000000020 -1722.12892887338 -0.000000000059 -1722.12892887 18 1.716934077113e+03 -7.696032799296e+03 2.438365412910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35917549e-01 1.49675648e-01 1.03059777e+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 17 17 8 8 8 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 -0.007361235 0.013590015 -0.046641351 0.016453522 -0.034157505 0.031612807 0.002549861 0.007010653 -0.032294377 -0.012712408 -0.028400011 0.005295174 0.057911284 0.043961135 -0.007146930 -0.003302258 -0.003132095 0.006521440 -0.001630063 -0.010462246 0.006861811 0.002140677 -0.005685961 0.001229844 0.002273810 -0.003645753 -0.001682371 -0.045350836 -0.028950780 0.006378514 0.006701062 -0.001630036 0.025969798 -0.013091358 0.019680912 -0.014873665 -0.002005406 -0.003322592 0.004859009 0.002926972 0.005548361 -0.007196942 0.003896032 0.004745160 -0.002349679 -0.006220887 -0.001834995 0.004967615 0.002217500 -0.000732230 0.010724208 -0.003806961 0.008090641 -0.007088618 0.006814133 0.006086382 0.005102040 -0.010196652 0.002380542 0.002712259 0.003456942 0.004290457 0.003633217 -0.001105460 -0.002071360 0.000446253 0.000684028 -0.000647732 -0.000199889 0.000508199 0.001624370 -0.002117188 -0.000818761 -0.001646307 0.002001744 0.000960074 -0.000402522 0.003678074 -0.001526826 0.002245444 -0.001860398 0.002380591 0.002376895 0.001081689 -0.003138522 0.000497764 0.000980745 0.000392944 0.004593396 -0.000604833 0.057911284 0.014085228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1722.15083586884 -1722.15096769187 -0.000131823028 -1722.15096684280 0.000000849072 -1722.15129466108 -0.000327818286 -1722.15129362737 0.000001033707 -1722.15129529388 -0.000001666505 -1722.15129541436 -0.000000120480 -1722.15129551980 -0.000000105443 -1722.15129552026 -0.000000000460 -1722.15129552085 -0.000000000586 -1722.15129552090 -0.000000000047 -1722.15129552092 -0.000000000021 -1722.15129552 12 1.715724974253e+03 -7.624343975742e+03 2.403224015381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 O 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 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 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 O 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 0.74384 1.22401 0.97484 1.00967 1.09011 0.93116 1.79975 1.80100 1.78671 0.22754 0.22736 0.22865 0.88456 0.90192 0.71804 0.91096 0.92048 0.66726 0.74383 1.22401 0.97480 1.00986 1.08809 0.93425 1.79906 1.79634 1.79207 0.22742 0.22803 0.22820 0.87753 0.83897 0.78656 0.88652 0.85722 0.76628 1.13276 0.85883 0.98012 0.98158 1.35583 1.00008 0.94691 0.45230 0.25561 0.27471 1.13238 0.85935 0.95562 0.89068 1.15001 1.07278 1.21691 0.36731 0.30426 0.46532 1.13257 0.85909 0.98225 0.85329 1.10216 1.21017 1.05402 0.23409 0.40362 0.36632 1.17440 0.81373 0.74867 0.61945 0.91722 0.87665 0.74611 0.00893 -0.00262 0.06609 1.17436 0.81394 0.76002 0.60162 0.93644 0.86994 0.77937 0.12870 0.04415 0.09865 1.17433 0.81382 0.75123 0.40843 0.84425 0.87064 0.89078 0.00955 -0.22738 -0.12376 1.17435 0.81383 0.75213 0.39649 0.87911 0.83321 0.88897 -0.14763 0.10965 -0.21705 1.17464 0.81392 0.81052 0.23554 0.91366 0.78363 0.74088 0.10602 0.08934 0.16014 1.17449 0.81376 0.74006 0.77343 0.85855 0.90597 0.76550 0.17031 0.09987 0.04256 1.17450 0.81377 0.74049 0.75705 0.89958 0.80987 0.81894 0.09164 0.18791 0.05072 1.17439 0.81394 0.75566 0.55474 0.82946 0.91000 0.87146 0.14383 0.21105 0.10096 1.17441 0.81398 0.75744 0.55077 0.91108 0.77969 0.91452 0.03883 0.18169 0.20223 1.17438 0.81405 0.75429 0.51995 0.82862 0.90337 0.88468 0.11458 0.16940 0.07364 1.17438 0.81407 0.75413 0.51884 0.88698 0.81095 0.91893 0.02002 0.17726 0.15575 1.17439 0.81413 0.75467 0.52370 0.83393 0.87961 0.89844 0.15673 0.03332 0.17513 1.17440 0.81414 0.75510 0.52309 0.90669 0.80154 0.90125 0.04523 0.22424 0.09207 1.17442 0.81415 0.75689 0.54074 0.83831 0.89016 0.87294 0.19390 0.07863 0.06632 1.17443 0.81415 0.75713 0.53934 0.92815 0.78999 0.88251 0.15018 0.17868 0.00842 0.50851 0.22794 0.51334 0.23799 0.50989 0.21461 0.51136 0.23175 0.51114 0.23058 0.51515 0.25015 0.51452 0.24785 0.51471 0.24881 0.51446 0.24750 0.47211 0.14216 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 Cl Cl O O O 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 -0.047867 -0.059037 -0.238729 -0.414622 -0.197584 0.031348 -0.207190 0.588115 0.516956 0.171720 -0.344502 -0.344451 -0.365495 -0.324644 -0.236960 -0.231302 -0.244057 -0.237753 -0.226448 -0.222982 0.263556 0.248669 0.275502 0.256896 0.258278 0.234694 0.237630 0.236478 0.238047 0.385732 0.00000 -5.82281665e-01 1.19385139e-02 1.09989246e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4800 0.0303 2.7956 3.1634 -113.2780 -117.8811 -129.6810 -2.8820 10.4618 -1.5114 7.0020 2.3989 -9.4009 -2.8820 10.4618 -1.5114 -51.9665 -57.4710 -4.3314 61.8428 15.3786 29.3935 4.1672 -5.7750 -6.3751 4.9033 -3324.3258 -2116.8268 -1505.5492 -121.9888 77.1826 -156.3460 147.9719 86.4785 127.5534 -826.2435 -785.6326 -637.8048 23.3921 65.6922 -29.1606 0 -1722.1512955 5.987E-9 3.904E-5 5.2058233,1.7835373,-6.9893606,-2.142675,7.7781061,-1.1236524 C01 [X(C15H10Cl2O3)] -0.5822817 0.0119385 1.0998925 @ 0.000021913 0.000008910 -0.000003791 -0.000127201 0.000019717 -0.000052943 -0.000042764 0.000045278 0.000054043 -0.000026159 -0.000048280 0.000010613 -0.000005354 0.000026805 0.000008211 -0.000096765 -0.000058962 0.000017832 0.000009983 0.000054208 -0.000039062 0.000061881 0.000012442 0.000009856 -0.000041555 0.000036599 -0.000026048 0.000054275 0.000014542 0.000021267 -0.000007180 0.000008480 -0.000009140 0.000024266 0.000012647 0.000015699 0.000067850 -0.000084897 0.000054434 0.000044607 -0.000029151 -0.000087983 -0.000000893 0.000020285 -0.000003256 -0.000001268 0.000016649 -0.000008501 0.000013663 0.000029149 0.000009378 -0.000015429 0.000021800 0.000018530 -0.000012119 -0.000010558 0.000032706 -0.000004318 -0.000000448 0.000009533 -0.000011107 -0.000016634 0.000036655 0.000115396 -0.000014359 -0.000138887 -0.000029038 -0.000072328 0.000070924 -0.000000034 -0.000002466 -0.000003694 0.000003210 -0.000001397 0.000004301 0.000007411 -0.000005109 -0.000000260 -0.000002108 0.000000335 -0.000010720 0.000003272 0.000003289 -0.000001306 -0.000001310 -0.000000804 -0.000002057 -0.000003127 0.000014257 0.000013668 299.0646999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,9,11,12,7,10,6,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:30ClClOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s6;s6;s6;s4s5s7;s1s8;s2s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;s7;s13;s14;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000265887 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0646999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,9,11,12,7,10,6,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:30ClClOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s6;s6;s6;s4s5s7;s1s8;s2s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;s7;s13;s14;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3896.inp" -scrdir="/scratch/" chk=000265887-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 000265887 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 35 35 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 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 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| 0.000169 0.000057 0.090411 0.031193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.313586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.2436640264 236 544 236 79 79 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 30 30 30 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 0 299.0646999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,9,11,12,7,10,6,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:30ClClOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s6;s6;s6;s4s5s7;s1s8;s2s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;s7;s13;s14;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042187 0.000000 3.169278 4.495320 0.000000 6.403632 4.244411 3.702958 0.000000 4.897073 5.202990 2.970468 2.331532 0.000000 3.202670 3.210729 1.505562 3.669888 3.239625 0.000000 4.348238 3.514511 1.497462 2.367561 2.472050 1.521889 0.000000 2.831581 3.707518 2.559456 4.229856 3.217734 1.513215 2.639127 0.000000 3.712881 2.829439 2.520831 4.695761 4.711193 1.517912 2.586220 2.591024 0.000000 5.066447 4.252834 2.539106 1.405124 1.245401 2.657271 1.502789 3.114193 3.956251 0.000000 1.825902 4.977849 3.179449 5.459550 3.996631 2.575677 3.774717 1.415685 3.421179 4.206219 0.000000 4.980182 1.833469 3.762877 4.984338 5.496887 2.587600 3.356493 3.422727 1.414347 4.591510 4.414826 0.000000 4.127875 3.455657 3.686074 4.059033 3.313328 2.537127 3.238915 1.419863 3.492699 3.250671 2.419499 3.852756 0.000000 3.485593 4.129230 2.934888 5.837986 5.643882 2.531205 3.554856 3.510579 1.420089 4.992261 3.877960 2.419503 4.653156 0.000000 2.759180 5.830704 4.520655 6.339953 4.713854 3.873797 4.985135 2.472996 4.687695 5.144196 1.408295 5.498012 2.815969 5.171395 0.000000 5.839804 2.769366 4.917671 6.267665 6.884386 3.885377 4.654063 4.694817 2.475367 5.952000 5.505852 1.408149 5.145640 2.822965 6.540343 0.000000 4.628200 4.580288 4.892491 5.171236 4.146116 3.844213 4.587511 2.468996 4.735590 4.389994 2.803731 5.047258 1.409148 5.776534 2.442995 6.230848 0.000000 4.611792 4.630548 4.303657 6.968801 7.000229 3.840366 4.794523 4.754894 2.466127 6.265373 5.076561 2.798939 5.771806 1.409874 6.262449 2.445248 6.838422 0.000000 4.087258 5.661152 5.233340 6.216680 4.778752 4.368988 5.316145 2.856433 5.229096 5.220573 2.434454 5.762280 2.442311 5.995085 1.411846 6.856630 1.412322 7.053153 0.000000 5.677842 4.094569 5.133136 7.158128 7.538500 4.372159 5.248727 5.241251 2.854994 6.675766 5.779055 2.430474 5.977061 2.445967 6.870526 1.412342 7.033605 1.413357 7.432934 0.000000 5.175397 3.367332 2.199842 2.471576 3.347611 2.243649 1.095659 3.561182 2.727290 2.197270 4.733142 3.211900 4.079555 3.632321 5.980282 4.351617 5.471174 4.666941 6.288063 4.971193 0.000000 4.998096 2.762505 3.900683 3.400225 3.304249 2.717676 3.033108 2.168321 3.558866 2.948068 3.411234 3.622382 1.094183 4.892328 3.910144 4.938406 2.171729 5.938719 3.433108 5.958589 3.674183 0.000000 2.822467 4.987058 2.598722 6.007297 5.469598 2.691670 3.642308 3.577549 2.160117 4.993079 3.662438 3.404895 4.899169 1.092924 4.985768 3.915662 5.958775 2.181735 5.996403 3.441491 3.881939 5.285624 0.000000 2.848916 6.841823 5.216234 7.318934 5.545490 4.744108 5.879538 3.454288 5.471798 6.065710 2.169418 6.356470 3.909451 5.731768 1.093644 7.301026 3.440842 6.755766 2.185416 7.471595 6.878133 5.003621 5.412631 0.000000 6.847151 2.864352 5.862794 6.730560 7.579953 4.758415 5.409924 5.476822 3.457173 6.598886 6.361122 2.171895 5.701284 3.916400 7.295773 1.093637 6.715906 3.443437 7.450591 2.186902 5.026407 5.356172 5.008939 8.093297 0.000000 5.722789 4.866579 5.790984 5.449900 4.675938 4.708386 5.280316 3.454496 5.551506 4.906150 3.898337 5.657681 2.171703 6.688652 3.437694 6.807412 1.094647 7.692238 2.180229 7.742673 6.085697 2.496997 6.953612 4.351810 7.148615 0.000000 4.910562 5.724919 4.940388 7.873808 7.778592 4.702529 5.635032 5.577019 3.452222 7.108150 5.698100 3.893562 6.691938 2.171598 6.855061 3.438949 7.704039 1.094683 7.777240 2.180131 5.517383 6.940443 2.511982 7.207646 4.353216 8.606016 0.000000 4.930797 6.591833 6.299334 7.138717 5.651947 5.463984 6.384176 3.951412 6.291811 6.190364 3.425733 6.767723 3.439004 7.022103 2.172147 7.807252 2.184208 8.029415 1.095008 8.381173 7.360522 4.343600 7.009282 2.514185 8.347430 2.523105 8.720947 0.000000 6.607663 4.940661 6.194147 8.170106 8.627813 5.467148 6.315265 6.304225 3.950004 7.744738 6.784963 3.422502 7.002703 3.441959 7.822063 2.171911 8.007470 2.185027 8.380536 1.095034 5.972763 6.967647 4.353601 8.370328 2.515252 8.682131 2.522329 9.288350 0.000000 6.994486 5.020252 4.462709 0.995689 2.414477 4.474804 3.241755 4.808261 5.603259 1.971145 5.959509 5.894456 4.465059 6.755440 6.685364 7.197078 5.383432 7.921652 6.434672 8.118710 3.451524 3.824495 6.872968 7.647226 7.625354 5.530421 8.823256 7.264635 9.135873 0.000000 C15H10Cl2O3 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 0 299.0646999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,8,9,11,12,7,10,6,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:30ClClOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s6;s6;s6;s4s5s7;s1s8;s2s9;s8;s9;s11;s12;s13;s14;s15s17;s16s18;s7;s13;s14;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3351997 0.2670213 0.2161433 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= 11026 NPrTT= 55726 LenC2= 9795 LenP2D= 31251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.33D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1721.79494456641 -1721.70025700901 0.094687557394 -1721.99418352294 -0.293926513932 -1721.86515598157 0.129027541375 -1722.11774827726 -0.252592295692 -1722.14791164043 -0.030163363163 -1722.15100019520 -0.003088554779 -1722.15132433566 -0.000324140453 -1722.15135452950 -0.000030193843 -1722.15136026290 -0.000005733394 -1722.15132257873 0.000037684162 -1722.15132299520 -0.000000416472 -1722.15132279014 0.000000205066 -1722.15132324853 -0.000000458390 -1722.15132328445 -0.000000035921 -1722.15132328805 -0.000000003605 -1722.15132328821 -0.000000000157 -1722.15132328822 -0.000000000008 -1722.15132328825 -0.000000000032 -1722.15132329 19 1.715725104036e+03 -7.624344265309e+03 2.403224173958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727596. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 3.54D+02 6.17D+00. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 1.21D+02 3.00D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 7.13D-01 1.04D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 8.90D-04 2.15D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 83 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 2.61D-07 3.26D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 3.20D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 7.42D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.885 -10.859 186.302 -18.290 27.310 152.260 353.079 -9.496 377.637 -34.716 102.435 306.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2459.300S Sun Mar 4 17:08:28 2018 -100.71669 -100.70575 -18.82337 -18.79939 -18.78003 -10.05145 -10.00275 -9.98586 -9.98246 -9.97571 -9.94675 -9.94336 -9.93113 -9.92880 -9.92502 -9.92459 -9.92406 -9.92328 -9.92318 -9.91943 -9.19576 -9.18484 -7.02133 -7.01060 -7.00789 -7.00756 -6.99695 -6.99642 -1.03026 -0.99592 -0.94981 -0.82489 -0.81586 -0.77186 -0.76534 -0.72809 -0.70086 -0.68209 -0.67988 -0.67485 -0.62175 -0.57580 -0.56318 -0.56013 -0.55080 -0.52581 -0.49913 -0.47668 -0.46456 -0.44565 -0.43725 -0.42796 -0.42631 -0.41950 -0.40993 -0.40253 -0.39510 -0.39265 -0.38923 -0.37484 -0.35734 -0.35472 -0.34937 -0.34052 -0.33251 -0.32935 -0.32718 -0.30224 -0.29767 -0.29303 -0.28667 -0.28084 -0.27086 -0.25430 -0.24388 -0.24276 -0.23465 -0.23349 -0.22474 -0.08417 -0.06648 -0.05641 -0.05072 -0.04978 -0.02904 -0.01882 0.01803 0.02878 0.05508 0.07537 0.08185 0.10546 0.10717 0.11809 0.12112 0.12404 0.12853 0.13141 0.13640 0.14792 0.15360 0.15725 0.18333 0.18785 0.20224 0.20367 0.21039 0.22515 0.22962 0.24483 0.24647 0.25518 0.25690 0.26424 0.27814 0.27927 0.29986 0.30557 0.30912 0.31083 0.32405 0.33229 0.34035 0.34212 0.34454 0.35010 0.35087 0.35670 0.36250 0.36937 0.37603 0.38403 0.38487 0.39327 0.39614 0.39896 0.40614 0.41486 0.43043 0.43681 0.43830 0.45285 0.45863 0.46758 0.47241 0.47852 0.49610 0.50892 0.51284 0.51595 0.53295 0.54667 0.55265 0.56341 0.58225 0.59800 0.60190 0.60933 0.61155 0.62588 0.63580 0.66186 0.67881 0.69443 0.70415 0.71418 0.72128 0.73612 0.74070 0.74585 0.75413 0.77479 0.79812 0.80780 0.82194 0.83454 0.85627 0.87028 0.88019 0.90385 0.90712 0.92292 0.93556 0.93960 0.96174 0.97861 0.99660 1.00043 1.01666 1.03874 1.05890 1.06868 1.10020 1.11525 1.13627 1.15912 1.19323 1.21471 1.23517 1.26855 1.28785 1.31164 1.32919 1.45547 1.48596 1.60524 1.66984 1.72772 5.89462 5.90101 5.90331 5.91318 5.95680 5.96166 8.83623 8.87015 22.23183 22.38726 22.41138 22.51111 22.54350 22.55696 22.56482 22.56520 22.63437 22.63999 22.65275 22.66120 22.68879 22.75957 22.78561 41.44422 41.51205 41.53749 217.74245 217.78085 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 Cl Cl O O O 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 -0.048001 -0.058930 -0.238733 -0.414634 -0.197604 0.031821 -0.207315 0.587962 0.517118 0.171757 -0.344396 -0.344661 -0.365679 -0.324528 -0.236947 -0.231344 -0.244029 -0.237782 -0.226495 -0.222996 0.263596 0.248646 0.275379 0.256916 0.258268 0.234712 0.237635 0.236497 0.238044 0.385722 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 O C C C C C C C C C C C C C C C -0.048001 -0.058930 -0.238733 -0.028913 -0.197604 0.031821 0.056281 0.587962 0.517118 0.171757 -0.344396 -0.344661 -0.117033 -0.049149 0.019969 0.026924 -0.009317 -0.000146 0.010002 0.015049 0.00000 6.52527608e-01 2.88259854e-01 1.02013405e+00 2.02885179e+02 -1.08592317e+01 1.86301631e+02 -1.82904695e+01 2.73099541e+01 1.52259642e+02 -6.1859 -4.0464 0.0003 0.0013 0.0015 5.0206 9.2791 35.7773 51.0346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3015 35.7738 51.0266 52.9510 69.5982 98.8423 124.1475 140.6182 157.6111 159.4835 193.6791 243.1806 264.3627 290.1764 299.5178 328.1857 384.9637 391.4145 427.9183 431.3096 449.0972 462.0213 506.3854 545.7104 557.6290 598.2210 601.3244 628.2072 643.0049 671.6810 700.1271 720.0184 726.6675 735.4302 760.5724 765.0055 813.3686 860.1523 866.8378 878.2843 888.6993 924.2323 955.6979 956.2500 989.1480 991.3315 1017.5593 1019.4029 1031.2903 1039.3406 1043.5051 1076.7721 1120.4188 1130.4244 1146.3287 1174.0403 1176.0862 1231.9377 1254.6509 1261.2304 1282.9767 1301.7414 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