Gaussian 09 GINC-KIMIK2123 CBGUSER 000036777 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.0297999999999 0 1 AuxInfo=1/0/N:15,12,10,6,14,7,8,13,5,11,9,2,1,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3/rA:28ClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s3s8;s8;s1s9;s4;s2s10;s11s13;s12;s5;s6;s6;s7;s7;s4;s10;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16253.inp" -scrdir="/scratch/" chk=000036777.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036777 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 35 35 16 14 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 14.0030740 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 2 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 14 15 15 15 11 13 5 9 7 12 21 6 7 16 8 17 18 19 20 9 10 11 13 22 14 15 23 24 14 25 26 27 28 1.7165 1.7228 1.4523 1.3713 1.4339 1.4648 1.0195 1.5366 1.5198 1.0999 1.4799 1.0936 1.0952 1.0979 1.0981 1.3865 1.3828 1.3813 1.3974 1.0854 1.3961 1.5148 1.0963 1.0964 1.4049 1.0885 1.0952 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 12 3 3 3 6 6 7 5 5 5 8 8 17 4 4 4 5 5 19 6 6 9 3 3 8 8 8 13 1 1 9 4 4 4 15 15 23 2 2 10 11 11 13 12 12 12 26 26 27 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 12 21 21 6 7 16 7 16 16 8 17 18 17 18 18 5 19 20 19 20 20 9 10 10 8 11 11 13 22 22 9 14 14 15 23 24 23 24 24 10 14 14 13 25 25 26 27 28 27 28 28 103.9612 111.7784 110.4379 109.619 108.7916 108.9229 106.5646 112.5617 109.9129 109.8956 99.142 111.7364 112.6561 113.2523 109.7357 109.9708 111.3003 110.9551 111.0012 108.5909 108.9955 105.8132 109.4887 129.5584 120.8799 113.468 124.5553 121.9683 118.1601 120.4518 121.3867 121.7686 120.474 117.7569 111.4929 109.8958 110.0965 108.5078 108.9629 107.794 119.6673 119.6818 120.6492 120.5807 119.7808 119.6382 111.2215 111.1615 110.2977 108.1747 107.9204 107.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 9 5 5 12 12 12 21 21 21 7 7 7 21 21 21 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 17 17 18 18 6 6 10 10 6 6 9 9 3 3 8 8 8 8 22 22 1 1 9 9 4 4 4 23 23 23 24 24 24 2 2 10 10 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 5 5 5 9 9 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 6 7 16 8 11 5 19 20 5 19 20 15 23 24 15 23 24 8 17 18 8 17 18 8 17 18 4 19 20 4 19 20 4 19 20 9 10 9 10 9 10 3 11 3 11 13 22 13 22 1 14 1 14 2 14 2 14 13 25 13 25 26 27 28 26 27 28 26 27 28 11 25 11 25 21.779 144.8096 -96.6815 -12.4674 168.5718 179.5698 -59.3838 57.9762 -58.1035 62.9429 -179.6971 -178.2638 -57.9112 60.6749 58.942 179.2946 -62.1193 -22.0609 -141.706 93.9026 -142.8792 97.4757 -26.9157 94.2703 -25.3748 -149.7662 179.0975 56.6767 -58.1485 -60.1595 177.4197 62.5945 62.7008 -59.72 -174.5452 14.4399 -168.7034 132.9563 -50.187 -103.7396 73.1172 -1.9997 176.9913 -179.1764 -0.1853 -176.9983 2.5916 -0.4513 179.1387 -0.729 179.5173 -179.6053 0.641 -179.8678 0.6179 0.5463 -178.9679 179.7795 -0.0376 -0.4635 179.7195 -60.7621 59.8428 179.5316 178.073 -61.3221 58.3667 60.9581 -178.4369 -58.7481 -179.6759 0.1414 -0.1617 179.6555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 168 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6668 LenP2D= 21534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.21D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00247 0.00492 0.00550 0.00888 0.01638 0.01794 0.02065 0.02092 0.02098 0.02215 0.02234 0.02245 0.02261 0.02502 0.03795 0.04435 0.04475 0.04635 0.05379 0.05642 0.05677 0.05695 0.05750 0.05870 0.07820 0.08325 0.09068 0.09233 0.09257 0.11837 0.12708 0.12823 0.15274 0.15854 0.15987 0.16007 0.16044 0.16163 0.17792 0.20795 0.21968 0.22369 0.23518 0.23951 0.24519 0.24991 0.25070 0.25687 0.27010 0.28459 0.30683 0.31107 0.33233 0.33774 0.33822 0.33971 0.34019 0.34128 0.34169 0.34218 0.34264 0.34330 0.34601 0.34962 0.35124 0.35293 0.36102 0.38644 0.40877 0.41591 0.43097 0.44468 0.45255 0.45582 0.47917 0.48186 0.55004 RFO step: Lambda=-8.52818264D-08. 1 2 3 0.00149423 0.00000105 0.00000000 0.00000074 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.42335 3.44996 2.86968 2.64186 2.79093 2.80252 1.94791 2.94046 2.91261 2.08536 2.87670 2.08987 2.08524 2.10700 2.09305 2.67824 2.65375 2.65355 2.67141 2.06606 2.67015 2.90600 2.09276 2.11310 2.66299 2.06486 2.09224 2.08636 2.08739 1.85260 2.00806 1.94865 1.93533 1.85342 1.87402 1.83957 1.97811 1.97490 1.93352 1.79312 1.94965 1.91173 1.93134 1.99664 1.88176 1.91771 1.99539 1.88912 1.89569 1.89681 1.86645 1.88798 2.28737 2.10704 1.98345 2.19178 2.10786 2.05100 2.12473 2.10745 2.10279 2.09424 2.08615 1.93362 1.88012 1.96236 1.91386 1.91131 1.86056 2.07464 2.06586 2.14268 2.07160 2.09951 2.11206 1.94119 1.92750 1.93223 1.88650 1.87807 1.89670 -0.28972 1.83154 -2.38952 0.16521 -2.99105 2.90831 -1.23845 0.83946 -1.14934 0.98709 3.06500 3.12920 -1.06069 0.98413 0.89696 2.99025 -1.24812 0.29855 -1.77208 2.42744 -1.75467 2.45788 0.37422 2.30822 0.23759 -1.84607 3.06825 0.87380 -1.15083 -1.17376 2.91498 0.89034 1.06803 -1.12642 3.13213 -0.20768 2.97753 1.87575 -1.22223 -2.27794 0.90726 0.03261 -3.09510 3.13594 0.00823 3.09126 -0.04558 -0.00212 -3.13896 0.01013 -3.13367 3.13608 -0.00772 3.13846 -0.00446 -0.00784 3.13243 3.14066 0.00348 0.00127 -3.13591 -1.08752 1.00705 3.10856 3.12267 -1.06595 1.03556 1.08685 -3.10176 -1.00025 -3.13800 -0.00085 0.00492 -3.14112 0.00002 0.00003 0.00005 -0.00010 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00033 -0.00029 0.00003 0.00001 -0.00003 0.00023 -0.00018 -0.00001 -0.00013 0.00000 -0.00003 -0.00005 0.00003 -0.00009 0.00005 0.00010 -0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00008 -0.00002 -0.00003 0.00001 -0.00001 0.00009 -0.00004 0.00000 0.00004 0.00003 -0.00012 -0.00018 0.00017 0.00013 -0.00007 0.00000 0.00017 0.00018 0.00036 -0.00013 -0.00054 -0.00003 -0.00002 0.00002 -0.00003 0.00005 0.00001 0.00021 -0.00030 0.00010 0.00008 0.00001 -0.00009 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00000 -0.00005 -0.00004 0.00006 0.00008 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00005 0.00006 0.00002 0.00005 -0.00005 0.00107 0.00123 0.00100 -0.00057 -0.00053 0.00095 0.00087 0.00089 0.00098 0.00090 0.00092 0.00005 0.00010 -0.00002 0.00005 0.00009 -0.00003 -0.00116 -0.00166 -0.00122 -0.00113 -0.00163 -0.00119 -0.00129 -0.00179 -0.00135 0.00028 0.00034 0.00031 0.00034 0.00041 0.00038 0.00060 0.00066 0.00063 0.00080 0.00059 0.00117 0.00096 0.00065 0.00043 -0.00017 -0.00021 0.00001 -0.00003 0.00026 0.00020 0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00005 0.00007 0.00001 -0.00003 0.00002 -0.00002 -0.00044 -0.00046 -0.00052 -0.00042 -0.00044 -0.00050 -0.00043 -0.00046 -0.00052 -0.00001 0.00003 -0.00003 0.00001 0.00005 0.00008 0.00000 -0.00003 -0.00005 0.00003 0.00000 -0.00008 0.00009 -0.00003 -0.00016 0.00000 0.00007 0.00003 -0.00006 -0.00004 0.00003 -0.00003 -0.00007 -0.00002 -0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00009 0.00003 -0.00004 -0.00004 -0.00015 -0.00002 0.00013 0.00009 0.00011 0.00009 -0.00021 0.00002 -0.00003 0.00002 0.00003 -0.00014 -0.00006 0.00018 -0.00001 0.00000 -0.00004 -0.00003 0.00006 0.00004 0.00006 -0.00010 -0.00004 -0.00003 0.00007 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0.00000 -0.00003 0.00006 -0.00002 -0.00003 0.00000 -0.00003 0.00006 -0.00008 -0.00009 0.00008 -0.00001 -0.00016 -0.00033 0.00015 0.00025 0.00002 0.00011 0.00026 -0.00003 0.00038 -0.00015 -0.00052 0.00000 -0.00016 -0.00004 0.00016 0.00004 0.00002 0.00017 -0.00033 0.00016 0.00011 0.00008 -0.00019 -0.00007 -0.00005 0.00012 -0.00007 -0.00006 0.00013 -0.00006 0.00009 -0.00010 0.00008 0.00002 -0.00003 0.00004 -0.00005 0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00013 0.00010 0.00005 0.00007 -0.00006 0.00113 0.00122 0.00100 -0.00047 -0.00051 0.00140 0.00149 0.00138 0.00136 0.00144 0.00133 0.00010 0.00022 0.00018 0.00023 0.00035 0.00031 -0.00130 -0.00193 -0.00143 -0.00119 -0.00182 -0.00132 -0.00157 -0.00220 -0.00170 0.00016 0.00025 0.00013 0.00014 0.00023 0.00011 0.00063 0.00072 0.00060 0.00100 0.00076 0.00155 0.00131 0.00105 0.00081 -0.00037 -0.00034 -0.00018 -0.00014 0.00031 0.00032 0.00004 0.00005 0.00006 0.00018 0.00001 0.00013 0.00003 0.00006 0.00002 0.00005 0.00008 0.00007 -0.00003 -0.00005 -0.00055 -0.00059 -0.00069 -0.00068 -0.00071 -0.00081 -0.00070 -0.00074 -0.00083 -0.00004 -0.00002 -0.00006 -0.00005 3.42349 3.45012 2.87001 2.64154 2.79091 2.80256 1.94789 2.94061 2.91252 2.08532 2.87641 2.08988 2.08528 2.10698 2.09301 2.67810 2.65383 2.65362 2.67131 2.06604 2.67007 2.90593 2.09276 2.11307 2.66305 2.06484 2.09220 2.08636 2.08736 1.85267 2.00798 1.94856 1.93541 1.85341 1.87387 1.83924 1.97826 1.97515 1.93354 1.79323 1.94991 1.91170 1.93172 1.99648 1.88124 1.91771 1.99523 1.88908 1.89584 1.89685 1.86647 1.88815 2.28705 2.10720 1.98356 2.19186 2.10767 2.05093 2.12467 2.10757 2.10272 2.09418 2.08629 1.93357 1.88021 1.96226 1.91394 1.91134 1.86052 2.07468 2.06581 2.14269 2.07156 2.09953 2.11209 1.94117 1.92737 1.93232 1.88655 1.87814 1.89664 -0.28860 1.83276 -2.38851 0.16474 -2.99156 2.90971 -1.23696 0.84084 -1.14799 0.98853 3.06633 3.12930 -1.06047 0.98431 0.89718 2.99060 -1.24781 0.29725 -1.77401 2.42601 -1.75586 2.45606 0.37290 2.30665 0.23539 -1.84777 3.06841 0.87406 -1.15071 -1.17362 2.91521 0.89045 1.06866 -1.12569 3.13273 -0.20667 2.97829 1.87730 -1.22092 -2.27689 0.90807 0.03223 -3.09544 3.13577 0.00809 3.09157 -0.04526 -0.00208 -3.13891 0.01018 -3.13350 3.13610 -0.00759 3.13850 -0.00440 -0.00781 3.13247 3.14075 0.00355 0.00124 -3.13596 -1.08807 1.00646 3.10788 3.12199 -1.06666 1.03475 1.08615 -3.10250 -1.00109 -3.13804 -0.00087 0.00485 -3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.005528 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.532381e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 14 15 15 15 11 13 5 9 7 12 21 6 7 16 8 17 18 19 20 9 10 11 13 22 14 15 23 24 14 25 26 27 28 1.8116 1.8256 1.5186 1.398 1.4769 1.483 1.0308 1.556 1.5413 1.1035 1.5223 1.1059 1.1035 1.115 1.1076 1.4173 1.4043 1.4042 1.4137 1.0933 1.413 1.5378 1.1074 1.1182 1.4092 1.0927 1.1072 1.1041 1.1046 -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 = -0.0001|-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 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 5 7 7 12 3 3 3 6 6 7 5 5 5 8 8 17 4 4 4 5 5 19 6 6 9 3 3 8 8 8 13 1 1 9 4 4 4 15 15 23 2 2 10 11 11 13 12 12 12 26 26 27 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 12 21 21 6 7 16 7 16 16 8 17 18 17 18 18 5 19 20 19 20 20 9 10 10 8 11 11 13 22 22 9 14 14 15 23 24 23 24 24 10 14 14 13 25 25 26 27 28 27 28 28 106.1464 115.0535 111.6496 110.8863 106.193 107.3737 105.3994 113.3371 113.1534 110.7825 102.7381 111.7065 109.5341 110.6576 114.3988 107.8168 109.8768 114.3276 108.2387 108.6148 108.6793 106.9399 108.173 131.0569 120.7246 113.6432 125.5799 120.7715 117.5134 121.738 120.7481 120.4811 119.9912 119.5276 110.7884 107.7228 112.435 109.656 109.5101 106.6021 118.8683 118.365 122.7666 118.6941 120.2931 121.0123 111.2222 110.4376 110.7085 108.0883 107.6054 108.6732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 9 5 5 12 12 12 21 21 21 7 7 7 21 21 21 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 17 17 18 18 6 6 10 10 6 6 9 9 3 3 8 8 8 8 22 22 1 1 9 9 4 4 4 23 23 23 24 24 24 2 2 10 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 5 5 5 9 9 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 6 7 16 8 11 5 19 20 5 19 20 15 23 24 15 23 24 8 17 18 8 17 18 8 17 18 4 19 20 4 19 20 4 19 20 9 10 9 10 9 10 3 11 3 11 13 22 13 22 1 14 1 14 2 14 2 14 13 25 13 25 26 27 28 26 27 28 26 27 28 11 25 11 -16.5999 104.9393 -136.9092 9.4659 -171.3745 166.6337 -70.9578 48.0977 -65.8525 56.556 175.6115 179.2899 -60.7732 56.3864 51.3918 171.3286 -71.5118 17.1055 -101.5327 139.0823 -100.5354 140.8264 21.4415 132.2513 13.613 -105.7719 175.7979 50.0652 -65.938 -67.2513 167.0159 51.0128 61.1939 -64.5389 179.458 -11.899 170.6 107.4724 -70.0286 -130.5165 51.9824 1.8681 -177.3364 179.6762 0.4717 177.1161 -2.6114 -0.1217 -179.8492 0.5802 -179.5464 179.6842 -0.4423 179.8206 -0.2554 -0.449 179.4749 179.9468 0.1996 0.0728 -179.6744 -62.3101 57.6999 178.1075 178.9158 -61.0743 59.3334 62.2721 -177.718 -57.3103 -179.7941 -0.0488 0.2817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.0297999999999 AuxInfo=1/0/N:15,12,10,6,14,7,8,13,5,11,9,2,1,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3/rA:28ClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s3s8;s8;s1s9;s4;s2s10;s11s13;s12;s5;s6;s6;s7;s7;s4;s10;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404791 0.000000 3.080594 5.841808 0.000000 6.766726 8.256775 3.694663 0.000000 4.483510 6.244162 1.452263 2.439094 0.000000 5.028313 5.291439 2.430614 2.971531 1.536598 0.000000 5.430236 7.547358 2.418786 1.433886 1.519832 2.542260 0.000000 4.007590 3.975220 2.305886 4.341773 2.296469 1.479880 3.594463 0.000000 2.711261 4.476882 1.371307 4.588569 2.224973 2.341240 3.485013 1.386472 0.000000 4.544011 2.702545 3.599660 5.559223 3.659827 2.590096 4.933123 1.382776 2.408801 0.000000 1.716476 4.011608 2.436661 5.940900 3.563628 3.661238 4.761864 2.420393 1.381317 2.827548 0.000000 7.801249 9.559105 4.818804 1.464827 3.755766 4.321028 2.400066 5.667880 5.825559 6.879879 7.133042 0.000000 4.014775 1.722753 4.119506 6.724461 4.594513 3.812577 5.909790 2.385092 2.754195 1.397406 2.432808 8.027447 0.000000 2.706649 2.708997 3.672126 6.884767 4.557119 4.226686 5.839582 2.766239 2.377671 2.434784 1.396086 8.136364 1.404915 0.000000 9.172583 10.436687 6.126177 2.462946 4.900880 5.207999 3.744714 6.656432 7.023979 7.752560 8.377468 1.514751 9.006988 9.280765 0.000000 4.805005 6.589932 2.056641 2.723849 1.099944 2.173091 2.158140 2.834812 2.757753 4.088091 3.974903 4.084076 4.985624 4.940610 5.073100 0.000000 5.859411 5.549921 3.304526 3.104654 2.191315 1.093636 3.122046 2.159618 3.185063 2.927657 4.441971 4.502459 4.246599 4.856240 5.110728 2.359668 0.000000 5.547339 5.605161 2.997965 2.944933 2.203899 1.095226 2.630851 2.117592 2.959348 3.002631 4.207221 4.066093 4.229970 4.712376 4.926546 3.056243 1.792690 0.000000 5.385212 8.242723 2.622763 2.094636 2.139924 3.477858 1.097918 4.336860 3.917676 5.714985 5.051036 2.664205 6.551840 6.275014 4.078310 2.470544 4.042324 3.683825 0.000000 5.408265 7.484883 2.640834 2.095345 2.145269 2.796516 1.098105 3.702064 3.573748 4.963615 4.759451 2.653977 5.881818 5.797066 4.053596 3.058683 3.584802 2.500639 1.751666 0.000000 7.004946 8.490925 3.966484 1.019482 2.640642 3.274301 2.028863 4.608774 4.855833 5.807468 6.196064 2.046435 6.971079 7.135659 2.663027 2.491663 3.149120 3.529409 2.415830 2.947811 0.000000 5.629238 2.872606 4.453199 5.771239 4.221950 2.883052 5.392293 2.147438 3.392811 1.085402 3.912807 7.071080 2.170420 3.425687 7.761721 4.610235 2.911668 3.133425 6.285239 5.429234 6.004032 0.000000 7.804386 9.521354 4.947947 2.107258 4.058133 4.480788 2.644564 5.746662 5.892853 6.911212 7.147388 1.096281 8.019138 8.120998 2.133204 4.631169 4.836688 3.986061 3.001333 2.422794 2.952595 7.105793 0.000000 7.825040 10.158965 4.970319 2.109857 4.079995 4.957763 2.669077 6.203088 6.140002 7.497297 7.379714 1.096403 8.554337 8.503303 2.139143 4.283126 5.200243 4.841271 2.461440 3.020827 2.413882 7.804137 1.771599 0.000000 2.857676 2.849967 4.578539 7.930453 5.577891 5.313770 6.834274 3.854633 3.369383 3.415690 2.154841 9.159102 2.161251 1.088469 10.337057 5.925074 5.934154 5.777254 7.195378 6.760617 8.176567 4.320733 9.120526 9.483130 0.000000 9.415041 10.692025 6.361647 2.744580 5.071618 5.459160 4.085392 6.904716 7.271232 8.002643 8.629219 2.166762 9.262694 9.538206 1.095177 5.004447 5.200871 5.378677 4.315122 4.637098 2.515538 8.004910 3.057498 2.496201 10.596439 0.000000 9.388045 10.077231 6.334959 2.736630 5.045083 5.020087 4.062082 6.487384 7.053641 7.445769 8.421026 2.166066 8.759963 9.188208 1.095244 5.297052 4.827936 4.614239 4.638320 4.264278 3.031382 7.315382 2.490785 3.061438 10.262305 1.774049 0.000000 9.955548 11.404456 6.964839 3.409027 5.831304 6.195246 4.547673 7.621464 7.923344 8.731154 9.251849 2.154860 9.964724 10.195317 1.094739 6.048366 6.166059 5.833835 4.747246 4.718596 3.665076 8.752520 2.458487 2.467956 11.237009 1.770784 1.771031 0.000000 0.8095148 0.2080291 0.1677176 -9.96468 -9.96375 -9.96106 -9.92256 -9.92147 -9.92115 -9.92100 -9.91672 -9.91170 -9.88533 -9.19124 -9.18866 -7.01687 -7.01403 -7.00308 -7.00229 -7.00044 -7.00001 -1.01246 -0.85118 -0.84157 -0.81809 -0.77624 -0.73626 -0.70257 -0.67431 -0.66837 -0.61830 -0.56151 -0.55849 -0.55555 -0.54260 -0.47808 -0.47715 -0.44992 -0.44467 -0.43665 -0.41716 -0.40946 -0.39909 -0.38868 -0.38601 -0.37446 -0.36839 -0.34916 -0.34287 -0.34106 -0.32985 -0.32304 -0.31962 -0.30940 -0.30132 -0.29804 -0.27715 -0.26915 -0.25961 -0.22621 -0.19275 -0.17992 -0.04938 -0.03386 0.00374 0.03764 0.05129 0.07587 0.08692 0.09149 0.09613 0.10290 0.11313 0.13075 0.13477 0.15000 0.15683 0.15896 0.16293 0.17021 0.17496 0.17941 0.18423 0.19011 0.19943 0.20738 0.21033 0.22412 0.23559 0.24372 0.25693 0.25949 0.27018 0.27439 0.28192 0.29447 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22404 0.97448 1.00957 1.09086 0.91789 1.80349 1.78291 1.80239 0.22673 0.22836 0.22750 0.93897 0.67761 0.91741 0.93331 0.52016 0.95628 0.74381 1.22405 0.97432 1.00986 1.08725 0.92345 1.79062 1.79593 1.80250 0.22776 0.22740 0.22759 0.77530 0.84208 0.91758 0.68257 0.79440 0.96572 1.13232 0.85930 0.94805 0.90538 0.98436 1.16386 1.29755 0.17358 0.33290 0.43118 1.15931 0.83100 0.83621 0.75041 0.93746 1.17074 0.96139 0.09544 0.39363 0.11688 1.17440 0.81391 0.74663 0.55487 0.83070 0.79842 0.93907 0.00846 0.04400 0.16210 1.17418 0.81414 0.72638 0.63419 0.87440 0.89806 0.94661 0.07329 0.13100 0.27009 1.17424 0.81418 0.73432 0.60893 0.84902 0.89162 0.93392 0.05607 0.15977 0.22643 1.17426 0.81390 0.75504 0.33600 0.92595 0.91587 0.80584 -0.08981 -0.18081 0.22735 1.17429 0.81375 0.77160 0.23435 0.84382 0.90982 0.85106 -0.13190 0.02617 0.15907 1.17429 0.81400 0.74561 0.54196 0.90599 0.95412 0.79316 0.03406 0.22581 0.22129 1.17424 0.81392 0.73584 0.70015 0.95578 0.80956 0.87392 0.08256 -0.05382 0.26712 1.17428 0.81430 0.73483 0.58677 0.81968 0.91703 0.91813 0.03211 0.13477 0.19348 1.17433 0.81400 0.74824 0.61460 0.85496 0.89613 0.85646 -0.02636 -0.01590 0.25678 1.17432 0.81403 0.74844 0.50775 0.94029 0.89947 0.79767 0.14890 -0.04888 0.21674 1.17420 0.81432 0.72671 0.66982 0.90316 0.90750 0.91930 0.17861 0.18616 0.21222 0.52306 0.24874 0.51336 0.23839 0.51255 0.22428 0.52193 0.25954 0.51704 0.25555 0.51337 0.24629 0.51613 0.21366 0.52046 0.26224 0.52247 0.28955 0.51121 0.21719 0.51536 0.28025 0.51229 0.25358 0.51385 0.27088 3.7965 1.0579 -0.8096 4.0234 -98.1247 -107.9150 -100.6565 0.0226 -1.8831 -0.2529 4.1073 -5.6829 1.5756 0.0226 -1.8831 -0.2529 150.6707 24.7305 -8.8451 33.8433 -26.5348 -4.1523 44.9594 3.0688 -2.9051 1.2372 -6164.9313 -1478.8881 -167.2770 78.7316 16.4632 17.6554 0.5870 9.7247 1.3276 -1364.5155 -1071.4501 -283.2645 0.3306 5.4215 13.3515 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 0 233.0297999999999 AuxInfo=1/0/N:15,12,10,6,14,7,8,13,5,11,9,2,1,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3/rA:28ClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s3s8;s8;s1s9;s4;s2s10;s11s13;s12;s5;s6;s6;s7;s7;s4;s10;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.572202 0.000000 3.165118 5.999155 0.000000 6.695895 8.041641 3.778749 0.000000 4.651527 6.476566 1.518567 2.470766 0.000000 5.151512 5.459952 2.458692 3.083889 1.556024 0.000000 5.243152 7.181123 2.465643 1.476896 1.541287 2.587834 0.000000 4.124800 4.093367 2.356325 4.237751 2.404815 1.522285 3.352179 0.000000 2.798966 4.607237 1.398012 4.499386 2.332648 2.381546 3.254367 1.417262 0.000000 4.664710 2.797032 3.668038 5.374366 3.790444 2.664133 4.602088 1.404304 2.452428 0.000000 1.811558 4.102551 2.492111 5.789637 3.698853 3.721340 4.461931 2.452909 1.404200 2.853166 0.000000 7.592675 8.791250 4.957590 1.483030 3.821842 4.337146 2.497120 5.316700 5.580842 6.300878 6.749666 0.000000 4.103599 1.825639 4.173951 6.475059 4.729256 3.887259 5.497644 2.409278 2.781671 1.413650 2.427838 7.339438 0.000000 2.799512 2.786267 3.753859 6.678233 4.724797 4.324263 5.470554 2.825712 2.433927 2.478018 1.412980 7.560948 1.409196 0.000000 9.040531 9.849612 6.247691 2.486569 4.941278 5.255552 3.840403 6.419955 6.867269 7.328800 8.108030 1.537791 8.490568 8.859648 0.000000 5.214308 7.330990 2.100908 2.746222 1.103527 2.233674 2.190967 3.266264 3.140625 4.635365 4.455686 4.193994 5.588272 5.545808 5.116601 0.000000 5.724321 5.778309 3.080049 3.732352 2.217467 1.105914 3.456422 2.174448 3.043731 3.078905 4.311512 5.074310 4.321442 4.840869 5.783993 2.411161 0.000000 5.984104 5.758178 3.318965 2.663001 2.187934 1.103460 2.602602 2.218729 3.230848 3.038599 4.511019 3.707105 4.359641 4.976761 4.484506 2.872097 1.785343 0.000000 5.079414 7.865886 2.603153 2.186580 2.171601 3.523927 1.114978 4.117089 3.653092 5.406361 4.690872 2.919205 6.128247 5.859735 4.299428 2.545978 4.328480 3.692407 0.000000 5.037761 6.551100 2.735198 2.105212 2.166981 2.751025 1.107593 3.119859 3.097482 4.166109 4.137833 2.652158 4.961623 4.979280 4.098621 3.092467 3.798866 2.604703 1.785941 0.000000 7.133059 8.778010 4.091883 1.030790 2.748250 3.524901 2.089748 4.821433 5.007895 6.038075 6.337971 2.086122 7.162998 7.318727 2.647411 2.594946 3.932551 3.263539 2.498680 2.981808 0.000000 5.757898 2.929181 4.543005 5.624563 4.367953 2.987615 5.113891 2.186936 3.453049 1.093312 3.946345 6.481964 2.184976 3.463476 7.328344 5.155955 3.225014 3.067257 6.041368 4.680634 6.292057 0.000000 7.438579 8.165596 5.056161 2.103739 4.049247 4.310173 2.739594 5.060678 5.422064 5.861123 6.484821 1.107441 6.839466 7.137639 2.176446 4.664007 5.169018 3.565670 3.303814 2.429412 2.972309 5.994382 0.000000 7.607204 9.404317 5.178697 2.171524 4.256999 5.060046 2.784684 5.923513 5.941361 6.977625 7.013210 1.118206 7.891005 7.933600 2.182605 4.577216 5.845180 4.586880 2.767714 2.963595 2.559375 7.285220 1.784505 0.000000 2.937074 2.917471 4.660695 7.694885 5.747817 5.414965 6.439998 3.918354 3.426936 3.465409 2.179000 8.523449 2.183219 1.092676 9.859287 6.546372 5.912182 6.059437 6.737948 5.909477 8.343355 4.361451 8.064226 8.833828 0.000000 9.394348 10.572061 6.487586 2.780912 5.155548 5.639750 4.164601 6.920583 7.278577 7.943714 8.566695 2.196187 9.126549 9.427672 1.107163 5.096991 6.038514 5.001770 4.468855 4.667737 2.510741 7.987087 3.105847 2.551329 10.442413 0.000000 9.250762 9.479574 6.388564 2.731402 4.987676 4.981340 4.131497 6.196050 6.857388 6.979679 8.133258 2.183905 8.227889 8.760790 1.104054 5.182595 5.395236 4.088541 4.814958 4.339008 2.941804 6.827876 2.526867 3.104105 9.791021 1.789915 0.000000 9.760944 10.490551 7.123203 3.446626 5.897396 6.203201 4.671557 7.264592 7.695726 8.096586 8.867003 2.187754 9.205628 9.574886 1.104600 6.143806 6.795992 5.382507 5.038927 4.768398 3.683672 8.072879 2.519957 2.510104 10.536368 1.784867 1.794434 0.000000 0.6511840 0.2235944 0.1790287 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6718 LenP2D= 21605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.02D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 181 181 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1475.83060471945 -1475.90591923028 -0.075314510823 -1476.10016696438 -0.194247734105 -1476.09604983945 0.004117124935 -1476.11385537559 -0.017805536140 -1476.11732257431 -0.003467198728 -1476.11734885961 -0.000026285300 -1476.11735886616 -0.000010006547 -1476.11743543435 -0.000076568186 -1476.11743524998 0.000000184368 -1476.11743562274 -0.000000372759 -1476.11743583852 -0.000000215783 -1476.11743586378 -0.000000025259 -1476.11743586421 -0.000000000434 -1476.11743586429 -0.000000000072 -1476.11743586432 -0.000000000039 -1476.11743586 16 1.472062157039e+03 -5.804934761656e+03 1.695051102468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 4160749568 MDV= 3988965027 LenX= 3988965027 LenY= 3988927722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49364031e+00 4.16209419e-01 -3.18533827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004825386 -0.043886421 0.001516671 -0.036926985 0.026776302 0.002245055 0.002697846 -0.019690798 0.004031838 0.007424653 0.019053537 0.004044929 0.039737055 0.010786056 -0.002727012 0.002510069 -0.001109494 -0.003930948 -0.014802366 -0.018146413 0.001274258 -0.013817489 0.015156938 -0.000412847 -0.008492559 -0.009552002 0.002623157 -0.000662486 0.011189152 -0.000212553 -0.005323584 0.026842116 -0.000173828 0.003603269 0.006003686 -0.000515579 0.022776289 -0.024534344 -0.000953541 -0.014384820 0.004038318 0.001435965 0.004787541 0.004566599 0.000088791 0.000586695 0.000243825 -0.007567239 0.003458942 0.004258812 -0.000616654 0.007724776 0.002836375 0.003480404 0.000197374 -0.015397822 -0.001179164 -0.000920226 0.003262325 0.005462312 0.001424453 0.003768259 -0.010242917 -0.000920874 0.006229573 -0.000217282 -0.004430557 -0.001287807 0.005816121 0.005960919 -0.014093816 0.000859725 -0.003549395 -0.001871323 0.000128933 0.002053819 0.000810007 -0.007356836 -0.002527960 0.005025183 0.000993066 0.006640986 -0.001276823 0.002105174 0.043886421 0.011506221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1476.13976474045 -1476.13986581668 -0.000101076229 -1476.13986527270 0.000000543984 -1476.13998844168 -0.000123168982 -1476.13998861287 -0.000000171185 -1476.13998853210 0.000000080768 -1476.13998875426 -0.000000222156 -1476.13998876809 -0.000000013835 -1476.13998876822 -0.000000000126 -1476.13998876826 -0.000000000042 -1476.13998876830 -0.000000000043 -1476.13998877 11 1.470796112488e+03 -5.773812112102e+03 1.680342973177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 4160749568 MDV= 3988965027 LenX= 3988965027 LenY= 3988927722 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707110 -100.704427 -18.802943 -13.994624 -9.977227 -9.975125 -9.973650 -9.971761 -9.935211 -9.933145 -9.931673 -9.929799 -9.928431 -9.921026 -9.893454 -9.185921 -9.183424 -7.012038 -7.009276 -6.997874 -6.997320 -6.995331 -6.995150 -0.985720 -0.835464 -0.823299 -0.790527 -0.761873 -0.729341 -0.698629 -0.671408 -0.668613 -0.618522 -0.562536 -0.557144 -0.552395 -0.540000 -0.471239 -0.461739 -0.445989 -0.441930 -0.432957 -0.412805 -0.403848 -0.398595 -0.388929 -0.375354 -0.372152 -0.356384 -0.348471 -0.339708 -0.337266 -0.331750 -0.322671 -0.315921 -0.310797 -0.301355 -0.295840 -0.273453 -0.267514 -0.260240 -0.230370 -0.196368 -0.183729 -0.056863 -0.041316 -0.034973 0.000332 0.030749 0.064933 0.079246 0.086418 0.088710 0.095485 0.104201 0.115093 0.121732 0.127503 0.144916 0.151827 0.155642 0.164158 0.167320 0.169774 0.170405 0.174760 0.191267 0.193899 0.205900 0.214761 0.226460 0.237986 0.249044 0.254990 0.264100 0.267941 0.274819 0.285244 0.294197 0.305373 0.308793 0.325411 0.331027 0.333533 0.339323 0.348533 0.358467 0.368785 0.378492 0.382976 0.389092 0.395578 0.407451 0.410084 0.418023 0.427218 0.448520 0.457699 0.482888 0.489757 0.502672 0.514482 0.528500 0.531399 0.561694 0.587987 0.594019 0.616149 0.640790 0.648789 0.680329 0.686518 0.701423 0.705177 0.721192 0.762731 0.773067 0.785754 0.809657 0.828526 0.843954 0.876471 0.887280 0.919727 0.931123 0.944980 0.955170 0.963961 0.982606 1.010779 1.011320 1.027785 1.046222 1.056538 1.074073 1.093601 1.103294 1.133878 1.141899 1.162192 1.176888 1.190598 1.232048 1.262187 1.321147 1.362395 1.400835 1.525869 1.788998 5.871154 5.879320 5.898954 5.907087 5.910772 5.916105 8.783217 8.858905 22.258298 22.482576 22.502485 22.536917 22.557818 22.606498 22.627223 22.629507 22.655192 22.685648 22.770813 31.489277 41.557381 217.679196 217.770049 137.016904 137.016896 29.116384 22.049349 15.953446 15.955520 15.959013 15.956753 15.954003 15.957889 15.954448 15.959951 15.954393 15.955882 15.957098 21.398412 21.398121 20.478911 20.479015 20.497906 20.498275 20.497706 20.497544 2.428575 1.748529 1.890310 2.558184 2.234053 1.883684 1.789506 1.750691 1.964744 1.604151 1.583827 1.459103 1.569391 1.708730 1.382693 1.433392 1.352345 1.192594 1.470719 1.586719 1.653273 1.136213 1.372190 1.208760 1.523871 1.443479 1.420399 1.648213 1.570976 1.262869 1.291161 1.621002 1.229202 1.965478 1.907434 2.399706 2.423202 2.062586 1.579994 1.982110 1.640178 1.500214 1.765620 2.718538 2.692207 2.114332 1.248907 1.575336 1.481025 1.127840 1.251841 1.255194 1.460899 1.363849 1.489208 1.430104 1.142609 1.482113 1.399470 1.314063 0.990078 1.228480 1.444206 1.391652 1.067302 1.652982 1.351042 1.274369 1.760160 1.802282 1.378930 1.375642 1.513472 1.573579 1.161074 1.348411 1.270984 1.545514 1.891378 2.072994 1.807966 1.714157 1.653869 1.956595 1.828657 2.575283 1.647713 1.951402 2.013384 2.130918 2.290341 2.244628 2.120559 2.104939 2.042951 2.241872 1.953328 1.794390 2.388135 2.134736 2.254356 2.502155 2.292205 2.555530 1.948174 2.907398 3.197697 2.412658 3.070640 3.156019 2.974947 2.526526 2.543840 2.578238 2.552855 2.877026 2.794691 2.841953 2.787531 2.952470 2.841972 2.986264 2.908015 3.025566 3.029844 2.944073 3.003274 2.869406 2.926763 2.797463 2.721080 2.646166 2.926509 2.642894 2.962715 2.905220 3.029536 3.044162 3.095210 2.740192 2.908486 2.989743 3.100552 2.932729 3.523925 5.383732 16.518656 16.517289 16.535271 16.559928 16.567338 16.527438 34.840441 34.894926 57.407362 57.408402 57.406368 57.412360 57.412973 57.387768 57.401139 57.381542 57.385106 57.395180 57.384694 80.073421 105.840656 561.889754 561.990262 1.470796112488D+03 PT2568.100S Thu May 4 21:00:59 2017 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 Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H 0.024225 -0.012191 -0.228483 -0.252462 -0.072566 -0.542344 -0.448493 0.316424 0.347993 -0.410305 -0.359256 -0.325378 -0.173254 -0.198731 -0.691985 0.228198 0.248253 0.263167 0.218538 0.227410 0.240342 0.270217 0.217302 0.187982 0.271602 0.204392 0.234130 0.215273 0.00000 -9.97512 -9.97365 -9.97176 -9.93521 -9.93314 -9.93167 -9.92980 -9.92843 -9.92103 -9.89345 -9.18592 -9.18342 -7.01204 -7.00928 -6.99787 -6.99732 -6.99533 -6.99515 -0.98572 -0.83546 -0.82330 -0.79053 -0.76187 -0.72934 -0.69863 -0.67141 -0.66861 -0.61852 -0.56254 -0.55714 -0.55240 -0.54000 -0.47124 -0.46174 -0.44599 -0.44193 -0.43296 -0.41280 -0.40385 -0.39860 -0.38893 -0.37535 -0.37215 -0.35638 -0.34847 -0.33971 -0.33727 -0.33175 -0.32267 -0.31592 -0.31080 -0.30135 -0.29584 -0.27345 -0.26751 -0.26024 -0.23037 -0.19637 -0.18373 -0.05686 -0.04132 -0.03497 0.00033 0.03075 0.06493 0.07925 0.08642 0.08871 0.09548 0.10420 0.11509 0.12173 0.12750 0.14492 0.15183 0.15564 0.16416 0.16732 0.16977 0.17041 0.17476 0.19127 0.19390 0.20590 0.21476 0.22646 0.23799 0.24904 0.25499 0.26410 0.26794 0.27482 0.28524 0.29420 0.30537 0.30879 0.32541 0.33103 0.33353 0.33932 0.34853 0.35847 0.36878 0.37849 0.38298 0.38909 0.39558 0.40745 0.41008 0.41802 0.42722 0.44852 0.45770 0.48289 0.48976 0.50267 0.51448 0.52850 0.53140 0.56169 0.58799 0.59402 0.61615 0.64079 0.64879 0.68033 0.68652 0.70142 0.70518 0.72119 0.76273 0.77307 0.78575 0.80966 0.82853 0.84395 0.87647 0.88728 0.91973 0.93112 0.94498 0.95517 0.96396 0.98261 1.01078 1.01132 1.02779 1.04622 1.05654 1.07407 1.09360 1.10329 1.13388 1.14190 1.16219 1.17689 1.19060 1.23205 1.26219 1.32115 1.36240 1.40083 1.52587 1.78900 5.87115 5.87932 5.89895 5.90709 5.91077 5.91610 8.78322 8.85890 22.25830 22.48258 22.50248 22.53692 22.55782 22.60650 22.62722 22.62951 22.65519 22.68565 22.77081 31.48928 41.55738 217.67920 217.77005 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 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-0.06965 0.04518 -0.00219 -0.00041 0.00389 -0.00263 0.00163 -0.00190 -0.00316 -0.00360 -0.00802 -0.05589 -0.02002 -0.05311 -0.00888 0.07523 0.02069 -0.08891 0.00432 0.00682 0.00284 -0.00153 0.00232 -0.00067 -0.00077 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97477 1.00999 1.09126 0.92524 1.80275 1.78186 1.80273 0.22726 0.22896 0.22764 0.92407 0.65726 0.91962 0.94887 0.56571 0.97004 0.74383 1.22402 0.97460 1.01034 1.08789 0.92930 1.79302 1.79561 1.79890 0.22817 0.22787 0.22807 0.79842 0.83232 0.86937 0.78384 0.82823 0.90910 1.13242 0.85924 0.95270 0.91831 0.99466 1.15779 1.25041 0.21580 0.35728 0.41495 1.15936 0.83103 0.83290 0.75885 0.93777 1.18138 0.92337 0.12968 0.42393 0.11975 1.17454 0.81389 0.74993 0.58700 0.77842 0.78717 0.94755 0.03058 0.04231 0.16551 1.17423 0.81417 0.72340 0.66905 0.87604 0.88760 0.92620 0.10949 0.14065 0.22346 1.17433 0.81422 0.73400 0.62276 0.82016 0.89945 0.91519 0.06255 0.20712 0.15301 1.17435 0.81399 0.75435 0.38484 0.88196 0.89623 0.82347 -0.00369 -0.17687 0.16602 1.17437 0.81385 0.76986 0.28697 0.84516 0.89496 0.82188 -0.07942 0.00616 0.13536 1.17433 0.81406 0.74698 0.55224 0.87166 0.94823 0.81071 0.07716 0.21892 0.19038 1.17439 0.81396 0.73358 0.72836 0.91856 0.76619 0.87850 0.07455 -0.03157 0.22466 1.17435 0.81434 0.73371 0.60403 0.85675 0.92061 0.84350 0.08173 0.16829 0.12433 1.17447 0.81402 0.74619 0.64626 0.83402 0.87112 0.83402 0.02050 -0.04373 0.19495 1.17435 0.81407 0.75060 0.52289 0.91436 0.89104 0.81888 0.16964 -0.02840 0.19841 1.17424 0.81435 0.72519 0.68460 0.88716 0.90551 0.91541 0.16088 0.19305 0.22536 0.51874 0.24321 0.51034 0.24547 0.50453 0.22229 0.51194 0.25832 0.51336 0.26456 0.50598 0.24637 0.51080 0.21931 0.51624 0.26896 0.51342 0.29817 0.50698 0.21433 0.51030 0.28509 0.50883 0.26057 0.50944 0.27336 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 Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H -0.025874 -0.062906 -0.253551 -0.298020 -0.076909 -0.544290 -0.402784 0.285341 0.330840 -0.404683 -0.281184 -0.321646 -0.091816 -0.225838 -0.685773 0.238048 0.244184 0.273185 0.229744 0.222082 0.247648 0.269883 0.214804 0.188406 0.278690 0.204612 0.230608 0.217197 0.00000 1.76565104e+00 4.93143852e-01 -2.95289995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4878 1.2534 -0.7506 4.7197 -97.3982 -108.4983 -101.7632 -0.1377 -0.8659 -3.1210 5.1550 -5.9451 0.7900 -0.1377 -0.8659 -3.1210 133.3521 30.1432 -40.0687 32.0943 -22.8139 -14.2844 39.4378 4.4034 -9.0309 11.2863 -5443.5631 -1532.5930 -533.1484 24.7702 222.5127 -33.3094 -168.9433 224.0252 -169.6977 -1249.1942 -1004.6435 -359.6191 -59.7757 82.4435 -1.5502 0 -1476.1399888 4.647E-9 3.534E-5 3.8326402,-4.4200219,0.5873817,-0.1023753,-0.6437591,-2.3203819 C01 [X(C11H13Cl2N1O1)] 1.765651 0.4931439 -0.29529 @ -0.000004099 -0.000019038 -0.000010121 -0.000023835 0.000011852 0.000017682 -0.000116290 0.000013449 0.000029746 0.000007339 -0.000020783 -0.000013001 0.000066482 0.000078046 -0.000023914 -0.000127164 -0.000040455 0.000035520 -0.000008968 -0.000003546 -0.000003784 0.000058938 -0.000083197 -0.000029038 0.000113887 -0.000043268 -0.000054959 -0.000041356 0.000039274 0.000023617 -0.000012424 0.000081183 0.000021210 0.000005541 0.000007675 0.000018276 0.000072197 0.000002684 -0.000034563 -0.000014555 -0.000049383 -0.000007703 0.000012294 -0.000022704 -0.000000123 -0.000012745 -0.000025578 0.000021121 0.000026348 0.000044279 0.000017397 0.000005125 0.000021306 -0.000005084 0.000014700 0.000017300 0.000003654 0.000007480 -0.000003436 -0.000015377 -0.000019040 0.000005827 0.000009367 0.000006931 -0.000010552 -0.000001068 0.000008715 -0.000012716 0.000005720 -0.000008096 0.000010122 -0.000015807 0.000007697 0.000001270 -0.000004785 -0.000009537 -0.000002887 0.000012385 -0.000004867 -0.000004709 0.000009313 -0.000010698 0.000007985 -0.000005681 233.0297999999999 AuxInfo=1/0/N:15,12,10,6,14,7,8,13,5,11,9,2,1,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3/rA:28ClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s3s8;s8;s1s9;s4;s2s10;s11s13;s12;s5;s6;s6;s7;s7;s4;s10;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036777 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.0297999999999 0 1 AuxInfo=1/0/N:15,12,10,6,14,7,8,13,5,11,9,2,1,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3/rA:28ClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s3s8;s8;s1s9;s4;s2s10;s11s13;s12;s5;s6;s6;s7;s7;s4;s10;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17899.inp" -scrdir="/scratch/" chk=000036777-Freq.chk nprocshared=8 mem=31GB #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 000036777 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 35 35 16 14 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 14.0030740 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 2 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 (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| 0.000222 0.000055 0.065185 0.026924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.819338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.5330256922 192 436 192 64 64 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 28 28 28 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 0 233.0297999999999 AuxInfo=1/0/N:15,12,10,6,14,7,8,13,5,11,9,2,1,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3/rA:28ClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s3s8;s8;s1s9;s4;s2s10;s11s13;s12;s5;s6;s6;s7;s7;s4;s10;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.572202 0.000000 3.165119 5.999155 0.000000 6.695895 8.041640 3.778748 0.000000 4.651527 6.476565 1.518567 2.470765 0.000000 5.151513 5.459952 2.458693 3.083889 1.556024 0.000000 5.243153 7.181123 2.465643 1.476895 1.541287 2.587834 0.000000 4.124801 4.093367 2.356325 4.237750 2.404815 1.522284 3.352179 0.000000 2.798967 4.607237 1.398011 4.499385 2.332647 2.381546 3.254367 1.417262 0.000000 4.664711 2.797033 3.668038 5.374365 3.790443 2.664133 4.602088 1.404304 2.452428 0.000000 1.811558 4.102551 2.492110 5.789636 3.698853 3.721340 4.461931 2.452909 1.404200 2.853166 0.000000 7.592675 8.791249 4.957591 1.483030 3.821842 4.337147 2.497120 5.316699 5.580842 6.300878 6.749666 0.000000 4.103599 1.825639 4.173951 6.475059 4.729256 3.887259 5.497644 2.409278 2.781671 1.413650 2.427838 7.339438 0.000000 2.799512 2.786267 3.753859 6.678232 4.724796 4.324263 5.470554 2.825712 2.433927 2.478018 1.412981 7.560948 1.409195 0.000000 9.040531 9.849612 6.247691 2.486570 4.941278 5.255552 3.840403 6.419954 6.867269 7.328799 8.108030 1.537791 8.490568 8.859647 0.000000 5.214308 7.330989 2.100907 2.746222 1.103527 2.233674 2.190966 3.266264 3.140624 4.635364 4.455685 4.193994 5.588271 5.545807 5.116601 0.000000 5.724322 5.778309 3.080050 3.732352 2.217467 1.105913 3.456422 2.174448 3.043731 3.078905 4.311512 5.074310 4.321442 4.840868 5.783992 2.411161 0.000000 5.984105 5.758178 3.318966 2.663001 2.187935 1.103461 2.602602 2.218729 3.230849 3.038598 4.511019 3.707105 4.359641 4.976761 4.484506 2.872098 1.785343 0.000000 5.079414 7.865886 2.603152 2.186579 2.171600 3.523927 1.114978 4.117089 3.653091 5.406361 4.690871 2.919205 6.128246 5.859734 4.299428 2.545978 4.328479 3.692407 0.000000 5.037761 6.551099 2.735199 2.105212 2.166981 2.751026 1.107594 3.119859 3.097482 4.166109 4.137833 2.652158 4.961623 4.979279 4.098621 3.092467 3.798866 2.604703 1.785941 0.000000 7.133059 8.778010 4.091884 1.030790 2.748251 3.524902 2.089747 4.821433 5.007894 6.038074 6.337970 2.086123 7.162998 7.318727 2.647411 2.594946 3.932551 3.263540 2.498680 2.981808 0.000000 5.757899 2.929181 4.543005 5.624562 4.367953 2.987615 5.113891 2.186936 3.453049 1.093312 3.946345 6.481964 2.184976 3.463475 7.328344 5.155955 3.225014 3.067257 6.041367 4.680633 6.292057 0.000000 7.438579 8.165595 5.056160 2.103739 4.049246 4.310173 2.739593 5.060678 5.422064 5.861122 6.484820 1.107440 6.839466 7.137639 2.176446 4.664006 5.169017 3.565670 3.303814 2.429411 2.972308 5.994382 0.000000 7.607205 9.404317 5.178697 2.171525 4.256999 5.060046 2.784684 5.923513 5.941361 6.977625 7.013210 1.118206 7.891004 7.933599 2.182604 4.577216 5.845180 4.586880 2.767714 2.963596 2.559376 7.285220 1.784504 0.000000 2.937074 2.917471 4.660695 7.694885 5.747817 5.414965 6.439998 3.918354 3.426937 3.465409 2.179001 8.523450 2.183219 1.092676 9.859287 6.546372 5.912182 6.059438 6.737947 5.909477 8.343355 4.361452 8.064226 8.833828 0.000000 9.394348 10.572061 6.487587 2.780913 5.155549 5.639750 4.164601 6.920583 7.278577 7.943714 8.566695 2.196188 9.126549 9.427672 1.107163 5.096992 6.038513 5.001770 4.468856 4.667737 2.510741 7.987087 3.105848 2.551330 10.442414 0.000000 9.250762 9.479573 6.388563 2.731402 4.987675 4.981340 4.131496 6.196049 6.857387 6.979678 8.133257 2.183904 8.227888 8.760789 1.104054 5.182595 5.395235 4.088541 4.814958 4.339008 2.941803 6.827875 2.526866 3.104104 9.791021 1.789915 0.000000 9.760944 10.490550 7.123203 3.446627 5.897397 6.203202 4.671557 7.264592 7.695726 8.096585 8.867003 2.187754 9.205627 9.574886 1.104600 6.143806 6.795991 5.382506 5.038927 4.768398 3.683672 8.072879 2.519956 2.510104 10.536368 1.784868 1.794434 0.000000 C11H13Cl2NO 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 0 233.0297999999999 AuxInfo=1/0/N:15,12,10,6,14,7,8,13,5,11,9,2,1,4,3/CRV:3.3,5.3,7.3,8.3,10.3,11.3/rA:28ClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s3s8;s8;s1s9;s4;s2s10;s11s13;s12;s5;s6;s6;s7;s7;s4;s10;s12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6511839 0.2235944 0.1790287 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= 7750 NPrTT= 38027 LenC2= 6718 LenP2D= 21605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.02D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1475.89093808397 -1475.94995594782 -0.059017863844 -1476.12088740980 -0.170931461988 -1476.11657258730 0.004314822506 -1476.13489784692 -0.018325259617 -1476.14001775095 -0.005119904035 -1476.14004686548 -0.000029114526 -1476.14005936107 -0.000012495589 -1476.13998530859 0.000074052475 -1476.13998482885 0.000000479743 -1476.13998558381 -0.000000754966 -1476.13998573793 -0.000000154117 -1476.13998577307 -0.000000035138 -1476.13998577382 -0.000000000754 -1476.13998577393 -0.000000000108 -1476.13998577393 -0.000000000001 -1476.13998577 16 1.470796026884e+03 -5.773811992635e+03 1.680342954285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379290. IVT= 132202 IEndB= 132202 NGot= 4160749568 MDV= 3988964711 LenX= 3988964711 LenY= 3988927406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 2.90D+02 8.63D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 7.62D+01 1.74D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 6.37D-01 1.28D-01. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 5.42D-04 3.03D-03. 59 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 1.08D-07 2.83D-05. 6 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 1.22D-11 2.39D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 2.73D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.586 8.515 159.967 18.441 -6.123 93.576 291.733 23.728 313.979 51.142 -14.639 154.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011.800S Thu May 4 21:03:21 2017 -100.70711 -100.70443 -18.80293 -13.99461 -9.97724 -9.97513 -9.97364 -9.97177 -9.93522 -9.93313 -9.93168 -9.92980 -9.92844 -9.92103 -9.89347 -9.18592 -9.18343 -7.01203 -7.00928 -6.99787 -6.99732 -6.99533 -6.99515 -0.98571 -0.83546 -0.82330 -0.79053 -0.76187 -0.72934 -0.69863 -0.67141 -0.66862 -0.61852 -0.56253 -0.55714 -0.55240 -0.54000 -0.47124 -0.46174 -0.44599 -0.44193 -0.43296 -0.41281 -0.40385 -0.39860 -0.38893 -0.37536 -0.37215 -0.35638 -0.34847 -0.33971 -0.33727 -0.33175 -0.32267 -0.31592 -0.31080 -0.30135 -0.29584 -0.27345 -0.26751 -0.26024 -0.23037 -0.19637 -0.18372 -0.05687 -0.04132 -0.03497 0.00033 0.03075 0.06493 0.07924 0.08642 0.08871 0.09549 0.10420 0.11509 0.12173 0.12751 0.14491 0.15182 0.15564 0.16416 0.16731 0.16977 0.17041 0.17476 0.19126 0.19390 0.20590 0.21476 0.22646 0.23798 0.24904 0.25493 0.26410 0.26791 0.27481 0.28522 0.29420 0.30536 0.30879 0.32541 0.33100 0.33354 0.33930 0.34850 0.35845 0.36877 0.37848 0.38296 0.38908 0.39558 0.40748 0.41007 0.41802 0.42718 0.44849 0.45769 0.48289 0.48976 0.50265 0.51449 0.52847 0.53137 0.56169 0.58793 0.59402 0.61613 0.64079 0.64879 0.68033 0.68652 0.70144 0.70518 0.72120 0.76272 0.77305 0.78573 0.80966 0.82854 0.84398 0.87646 0.88728 0.91972 0.93111 0.94497 0.95517 0.96395 0.98259 1.01077 1.01131 1.02776 1.04621 1.05652 1.07407 1.09359 1.10329 1.13385 1.14188 1.16218 1.17687 1.19057 1.23205 1.26218 1.32114 1.36238 1.40084 1.52585 1.78898 5.87114 5.87930 5.89895 5.90708 5.91077 5.91611 8.78320 8.85890 22.25829 22.48258 22.50248 22.53691 22.55781 22.60650 22.62722 22.62950 22.65519 22.68564 22.77081 31.48929 41.55739 217.67919 217.77005 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 Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H -0.025894 -0.062879 -0.253519 -0.298000 -0.076960 -0.544347 -0.402557 0.285220 0.330844 -0.404672 -0.281091 -0.321795 -0.091868 -0.225828 -0.685850 0.238087 0.244216 0.273206 0.229682 0.222036 0.247634 0.269882 0.214844 0.188430 0.278681 0.204642 0.230635 0.217221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O N C C C C C C C C C C C -0.025894 -0.062879 -0.253519 -0.050366 0.161127 -0.026925 0.049161 0.285220 0.330844 -0.134790 -0.281091 0.081479 -0.091868 0.052853 -0.033351 0.00000 1.78584707e+00 -4.34449853e-01 2.64091173e-01 1.90585620e+02 8.51544976e+00 1.59966884e+02 1.84409755e+01 -6.12273937e+00 9.35759752e+01 -8.2171 -0.0032 -0.0029 -0.0009 2.5860 6.2008 23.6745 43.8552 63.5245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5618 43.7905 63.4463 87.0793 116.3384 135.4592 155.1601 164.5165 196.4008 213.0790 251.3185 277.7434 290.9522 333.0221 360.0398 387.1507 426.0100 467.2984 474.8608 492.3167 547.2149 605.6738 675.3151 691.8806 703.1061 727.9663 809.2753 817.6424 851.0346 853.1842 868.0282 892.1566 901.3333 902.7931 945.0630 1035.7094 1044.6277 1068.0365 1077.7220 1106.6819 1115.4227 1127.1521 1147.2272 1194.7661 1204.3500 1218.3914 1239.7210 1261.6236 1274.7763 1282.0978 1320.4093 1342.0022 1369.6233 1381.9544 1393.3260 1414.5179 1439.1545 1451.6535 1467.5457 1473.6311 1479.8818 1484.5281 1498.2732 1582.0677 1609.9934 2875.9091 2912.4236 2980.2955 3001.0852 3007.0583 3017.0949 3055.7148 3069.5327 3073.3927 3094.3557 3168.7320 3182.1124 3419.8322 4.9312 4.7929 1.9668 2.8769 4.0364 5.9503 3.4980 11.2144 5.4905 3.8714 1.1257 5.0424 3.1392 7.8072 9.1896 10.1546 2.7602 3.2918 3.5244 4.3633 4.0962 6.1693 2.1758 2.4398 5.0070 7.0742 1.1793 4.9268 2.6888 1.4022 1.4881 1.8687 2.4079 4.0867 2.2339 3.2611 1.6615 2.0023 1.8375 1.4466 1.7010 3.1164 3.1912 1.6126 1.5838 1.4827 1.8506 1.5220 1.3377 1.3652 1.3633 1.3985 5.6619 1.3686 1.3066 4.8449 3.5611 1.1975 1.1173 1.0575 1.0685 1.0740 1.0848 8.4378 9.3814 1.0714 1.0682 1.0374 1.0634 1.0879 1.0909 1.0903 1.0994 1.0980 1.1003 1.0936 1.0932 1.0739 0.0016 0.0054 0.0047 0.0129 0.0322 0.0643 0.0496 0.1788 0.1248 0.1036 0.0419 0.2292 0.1566 0.5101 0.7019 0.8968 0.2951 0.4235 0.4682 0.6231 0.7227 1.3334 0.5846 0.6881 1.4584 2.2088 0.4551 1.9406 1.1474 0.6014 0.6606 0.8763 1.1525 1.9624 1.1755 2.0611 1.0683 1.3457 1.2574 1.0438 1.2469 2.3327 2.4746 1.3562 1.3535 1.2968 1.6758 1.4273 1.2808 1.3222 1.4004 1.4840 6.2577 1.5400 1.4945 5.7115 4.3456 1.4868 1.4178 1.3530 1.3787 1.3945 1.4347 12.4431 14.3274 5.2212 5.3385 5.4289 5.6431 5.7957 5.8506 5.9981 6.1028 6.1107 6.2075 6.4696 6.5220 7.3999 0.0384 0.3658 0.7271 1.4616 1.4822 0.4205 2.1796 1.4305 2.8865 1.5105 0.6931 1.4139 8.6741 1.2221 2.5340 3.0171 2.6497 3.1309 4.4472 0.9424 3.2472 9.3352 88.6991 29.1522 17.8202 33.6943 14.3571 16.7497 10.8551 25.4602 22.0920 9.2375 30.7981 1.6542 51.5378 1.2526 26.1003 2.0031 7.8208 34.5105 32.6194 70.0116 77.9150 21.8423 12.2296 0.3195 9.5293 39.9259 24.1670 2.2049 20.9886 6.0024 21.5810 3.7048 27.3582 27.5308 158.6141 13.3026 32.4983 16.1218 6.3735 1.5345 6.4274 48.2207 2.6538 106.7283 71.4011 30.7254 15.4882 23.1710 10.9416 37.9078 20.3797 50.6768 37.6265 0.4734 0.6156 1.1345 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.01 0.14 -0.05 -0.09 -0.02 0.08 0.09 -0.07 0.01 -0.02 0.00 0.09 0.08 0.01 0.10 0.14 -0.05 0.05 0.04 0.03 0.06 0.08 0.01 0.05 0.06 0.07 0.03 0.04 0.02 0.01 0.01 -0.19 -0.13 -0.07 0.08 -0.01 -0.02 0.06 -0.02 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