Gaussian 09 GINC-KIMIK2152 CBGUSER 000152315 EM64L-G09RevD.01 2-Sep-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 233.6088999999999 0 1 AuxInfo=1/0/N:17,15,16,12,10,11,7,13,14,9,6,4,8,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:31ClONC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;s2;s6;s6;s7;s8s12;s3s9;s10;s11;s15s16;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17086.inp" -scrdir="/scratch/" chk=000152315.chk nprocshared=12 mem=21GB #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 000152315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 8 5 9 14 30 31 5 6 7 8 10 11 12 18 13 14 19 20 15 21 16 22 13 23 24 25 26 17 27 17 28 29 1.7257 1.3661 1.4245 1.4552 1.0192 1.0191 1.3962 1.4467 1.3961 1.3948 1.3949 1.3949 1.3949 1.0877 1.3948 1.5205 1.0968 1.0965 1.395 1.0874 1.3948 1.0874 1.3949 1.0861 1.087 1.0957 1.0956 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 30 5 5 6 2 2 4 4 4 10 4 4 12 1 1 5 2 2 2 14 14 19 6 6 15 6 6 16 7 7 13 8 8 12 3 3 3 9 9 25 10 10 17 11 11 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 30 31 31 6 7 7 4 8 8 10 11 11 12 18 18 5 13 13 14 19 20 19 20 20 15 21 21 16 22 22 13 23 23 12 24 24 9 25 26 25 26 26 17 27 27 17 28 28 16 29 29 116.8935 109.7212 109.3999 106.2488 121.1015 119.8106 119.0878 119.8816 120.0213 120.0971 120.0225 119.9761 120.0013 120.0902 120.9632 118.9465 121.131 118.8659 120.0031 108.7476 111.3846 108.4696 110.6111 109.9737 107.6228 119.9935 121.0299 118.9757 120.0051 120.9411 119.0539 120.0076 119.9971 119.9953 119.9914 120.9006 119.108 110.6732 109.768 109.9771 109.784 110.1931 106.3527 120.0003 119.9994 120.0002 119.9992 120.011 119.9898 120.0006 119.9974 120.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 5 30 30 30 31 31 31 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 11 11 4 4 10 10 4 4 18 18 1 1 5 5 2 2 2 19 19 19 20 20 20 6 6 21 21 6 6 22 22 7 7 23 23 10 10 27 27 11 11 28 28 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 5 5 9 9 9 14 14 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 4 8 14 19 20 9 25 26 9 25 26 2 8 2 8 10 11 10 11 12 18 12 18 1 13 1 13 15 21 15 21 16 22 16 22 13 23 13 23 12 24 12 24 3 25 26 3 25 26 3 25 26 17 27 17 27 17 28 17 28 8 24 8 24 16 29 16 29 15 29 15 29 89.9995 -90.032 -150.9151 -28.765 89.5021 -60.921 177.7444 61.0662 -177.1124 61.553 -55.1253 -0.0831 179.9484 179.9611 -0.0074 -89.9587 90.1364 89.9974 -89.9074 -0.0123 179.9933 -179.969 0.0366 0.0216 -179.9494 179.99 0.019 -179.9019 -0.2613 0.0029 179.6434 179.9172 -0.1167 0.0124 179.9785 0.0203 -179.9959 -179.9852 -0.0014 -179.9826 0.0119 -0.011 179.9836 179.2623 -59.4125 57.4019 56.6441 177.9693 -65.2163 -62.0966 59.2286 176.043 -0.0197 179.9512 -179.6676 0.3033 -0.0108 179.9783 -179.9776 0.0115 -0.0086 179.9967 -179.9924 0.0129 0.0212 -179.989 -179.9497 0.04 -0.006 -179.9957 -179.9951 0.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8277 LenP2D= 27195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.19D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00489 0.00629 0.00889 0.01397 0.01956 0.02022 0.02124 0.02149 0.02154 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02165 0.02170 0.02208 0.02259 0.02358 0.02495 0.04710 0.05447 0.05607 0.05833 0.09006 0.11048 0.12629 0.13572 0.15410 0.15956 0.15995 0.15999 0.16000 0.16001 0.16008 0.16022 0.16041 0.16277 0.17719 0.21790 0.22002 0.22022 0.22098 0.23236 0.23709 0.24175 0.24766 0.25074 0.25166 0.25809 0.27443 0.29873 0.31091 0.34090 0.34108 0.34188 0.34404 0.35091 0.35153 0.35163 0.35229 0.35263 0.35268 0.35276 0.35586 0.37526 0.38319 0.39662 0.42193 0.42481 0.42653 0.43552 0.44434 0.44563 0.46400 0.46469 0.46488 0.46558 0.46596 0.46751 0.48215 0.50107 0.52248 RFO step: Lambda=-2.22932404D-08. 1 2 0.00100044 0.00000053 0.00000048 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.44133 2.65583 2.81954 2.77949 1.92999 1.92693 2.70376 2.82406 2.68679 2.67639 2.68876 2.68893 2.66395 2.06947 2.65846 2.90048 2.09548 2.08961 2.66754 2.07178 2.66739 2.06569 2.66969 2.06877 2.06671 2.08666 2.10334 2.67216 2.07082 2.67347 2.07105 2.07071 2.00348 2.02203 2.02794 1.98265 2.13227 2.06170 2.08917 2.11346 2.08866 2.08079 2.09160 2.12509 2.06585 2.12359 2.07208 2.08696 2.07523 2.07322 2.13473 1.86267 1.90471 1.91491 1.93830 1.93215 1.91040 2.11146 2.08463 2.08684 2.10468 2.08037 2.09812 2.09825 2.09733 2.08753 2.06728 2.09741 2.11849 1.90959 1.90458 1.99411 1.89390 1.89227 1.86684 2.09702 2.08970 2.09644 2.10353 2.08581 2.09382 2.08380 2.09935 2.10004 1.51190 -1.65532 -3.11500 -1.01909 1.07401 -1.38839 2.82506 0.73653 2.49968 0.42994 -1.65859 -0.01717 -3.13325 3.11351 -0.00258 -2.46113 0.71951 0.69154 -2.41100 -0.00061 -3.10632 3.13034 0.02464 0.03623 -3.10874 -3.13050 0.00771 -3.10165 0.06475 0.00221 -3.11458 3.09729 -0.03919 -0.00581 3.14090 -0.00106 -3.12836 3.10434 -0.02296 3.12890 -0.01436 -0.00931 3.13061 3.08689 -1.11993 0.90177 1.01273 3.08910 -1.17239 -1.11325 0.96312 2.98481 0.00198 -3.13383 3.11874 -0.01707 0.00527 -3.12969 -3.14149 0.00673 0.00587 -3.13403 3.13325 -0.00665 -0.00260 3.13968 3.13318 -0.00772 -0.00099 3.13991 3.13394 -0.00834 0.00002 0.00005 -0.00007 -0.00002 -0.00001 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0.00032 -0.00019 -0.00007 -0.00022 -0.00010 -0.00004 -0.00009 -0.00001 -0.00005 0.00005 0.00007 0.00002 0.00004 0.00021 0.00020 0.00010 0.00009 -0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00005 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00007 -0.00013 -0.00007 -0.00013 -0.00019 0.00009 0.00003 -0.00003 0.00007 0.00000 0.00004 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00006 -0.00005 -0.00008 -0.00008 -0.00003 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00007 0.00003 -0.00008 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00006 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00006 0.00003 -0.00004 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00016 0.00022 0.00020 0.00001 -0.00002 0.00001 0.00003 -0.00010 0.00007 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 0.00003 0.00014 0.00010 -0.00010 -0.00008 -0.00008 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00007 -0.00005 0.00013 -0.00007 -0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00107 -0.00120 0.00077 0.00075 0.00079 0.00160 0.00168 0.00162 0.00080 0.00088 0.00081 -0.00003 0.00010 -0.00015 -0.00002 0.00010 0.00008 0.00022 0.00020 0.00000 0.00003 -0.00012 -0.00009 0.00018 0.00016 0.00005 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00009 -0.00016 -0.00016 -0.00022 -0.00030 0.00007 0.00001 -0.00007 -0.00008 -0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00007 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 3.44133 2.65598 2.81922 2.77931 1.92995 1.92689 2.70370 2.82412 2.68682 2.67638 2.68879 2.68892 2.66394 2.06947 2.65847 2.90062 2.09552 2.08963 2.66753 2.07178 2.66740 2.06570 2.66970 2.06877 2.06671 2.08667 2.10339 2.67217 2.07083 2.67347 2.07106 2.07071 2.00356 2.02219 2.02816 1.98284 2.13227 2.06168 2.08918 2.11349 2.08856 2.08085 2.09157 2.12510 2.06588 2.12357 2.07205 2.08700 2.07525 2.07325 2.13468 1.86270 1.90485 1.91501 1.93820 1.93206 1.91032 2.11144 2.08461 2.08687 2.10467 2.08035 2.09815 2.09826 2.09734 2.08750 2.06729 2.09739 2.11850 1.90966 1.90453 1.99424 1.89382 1.89216 1.86685 2.09702 2.08970 2.09645 2.10354 2.08581 2.09382 2.08381 2.09935 2.10002 1.51083 -1.65652 -3.11423 -1.01834 1.07480 -1.38678 2.82674 0.73815 2.50048 0.43081 -1.65777 -0.01720 -3.13315 3.11336 -0.00259 -2.46103 0.71960 0.69176 -2.41079 -0.00062 -3.10629 3.13022 0.02455 0.03641 -3.10859 -3.13045 0.00774 -3.10163 0.06473 0.00225 -3.11459 3.09732 -0.03920 -0.00579 3.14087 -0.00104 -3.12832 3.10432 -0.02295 3.12886 -0.01437 -0.00933 3.13062 3.08687 -1.12001 0.90161 1.01257 3.08888 -1.17269 -1.11319 0.96312 2.98474 0.00190 -3.13385 3.11870 -0.01705 0.00525 -3.12972 -3.14147 0.00675 0.00586 -3.13406 3.13322 -0.00670 -0.00254 3.13972 3.13319 -0.00773 -0.00101 3.13992 3.13392 -0.00834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.005551 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.725895e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 8 5 9 14 30 31 5 6 7 8 10 11 12 18 13 14 19 20 15 21 16 22 13 23 24 25 26 17 27 17 28 29 1.8211 1.4054 1.492 1.4708 1.0213 1.0197 1.4308 1.4944 1.4218 1.4163 1.4228 1.4229 1.4097 1.0951 1.4068 1.5349 1.1089 1.1058 1.4116 1.0963 1.4115 1.0931 1.4127 1.0947 1.0937 1.1042 1.113 1.414 1.0958 1.4147 1.096 1.0958 -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|-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 14 14 30 5 5 6 2 2 4 4 4 10 4 4 12 1 1 5 2 2 2 14 14 19 6 6 15 6 6 16 7 7 13 8 8 12 3 3 3 9 9 25 10 10 17 11 11 17 15 15 16 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 30 31 31 6 7 7 4 8 8 10 11 11 12 18 18 5 13 13 14 19 20 19 20 20 15 21 21 16 22 22 13 23 23 12 24 24 9 25 26 25 26 26 17 27 27 17 28 28 16 29 29 114.7907 115.8535 116.1924 113.5973 122.1699 118.1265 119.7007 121.0926 119.6712 119.2202 119.84 121.7587 118.3647 121.6729 118.7212 119.5743 118.9018 118.7867 122.3112 106.723 109.1319 109.7164 111.0564 110.7038 109.4581 120.9775 119.4402 119.5671 120.5895 119.1966 120.2133 120.2206 120.1679 119.6065 118.4467 120.1728 121.3805 109.4112 109.1244 114.2541 108.5123 108.4188 106.9621 120.1506 119.7313 120.1173 120.5237 119.5082 119.967 119.3931 120.2837 120.3232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 5 30 30 30 31 31 31 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 11 11 4 4 10 10 4 4 18 18 1 1 5 5 2 2 2 19 19 19 20 20 20 6 6 21 21 6 6 22 22 7 7 23 23 10 10 27 27 11 11 28 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 5 5 9 9 9 14 14 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 4 8 14 19 20 9 25 26 9 25 26 2 8 2 8 10 11 10 11 12 18 12 18 1 13 1 13 15 21 15 21 16 22 16 22 13 23 13 23 12 24 12 24 3 25 26 3 25 26 3 25 26 17 27 17 27 17 28 17 28 8 24 8 24 16 29 16 29 15 29 15 86.6252 -94.8428 -178.4762 -58.3893 61.5361 -79.5488 161.8639 42.2002 143.2209 24.6336 -95.0301 -0.9837 -179.5222 178.3909 -0.1476 -141.0126 41.225 39.6223 -138.14 -0.0352 -177.9788 179.3553 1.4118 2.0759 -178.1179 -179.3645 0.4417 -177.7112 3.7098 0.1266 -178.4523 177.4614 -2.2455 -0.3328 179.9603 -0.0607 -179.2417 177.8657 -1.3152 179.273 -0.8228 -0.5334 179.3708 176.8658 -64.1671 51.6677 58.0252 176.9923 -67.1729 -63.7846 55.1825 171.0173 0.1133 -179.5553 178.6904 -0.9782 0.302 -179.3182 -179.9941 0.3858 0.3363 -179.5667 179.5218 -0.3812 -0.1492 179.8904 179.5181 -0.4423 -0.0569 179.9035 179.5616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6088999999999 AuxInfo=1/0/N:17,15,16,12,10,11,7,13,14,9,6,4,8,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:31ClONC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;s2;s6;s6;s7;s8s12;s3s9;s10;s11;s15s16;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985040 0.000000 5.751579 3.681938 0.000000 4.016591 2.390801 5.340131 0.000000 2.722585 1.366059 4.767991 1.396194 0.000000 5.196521 2.824600 5.014506 1.446696 2.475689 0.000000 4.515203 3.662996 6.610370 1.396122 2.415906 2.450694 0.000000 1.725682 2.391315 5.666495 2.418293 1.394847 3.750072 2.789727 0.000000 3.539631 1.424519 2.447812 3.225221 2.378200 3.428636 4.461497 3.226326 0.000000 5.932699 3.467736 4.542885 2.461300 3.331474 1.394888 3.304274 4.580046 3.506582 0.000000 5.933982 3.468709 5.686086 2.460741 3.332196 1.394909 3.302957 4.580829 4.294502 2.416051 0.000000 3.993953 4.155645 7.285198 2.418215 2.789586 3.733624 1.394924 2.415855 4.965775 4.560426 4.559511 0.000000 2.692145 3.663420 6.876114 2.792480 2.415983 4.239029 2.416119 1.394846 4.462254 5.082075 5.082078 1.394864 0.000000 4.831868 2.394433 1.455234 4.236743 3.609663 3.955748 5.586200 4.620403 1.520460 3.840688 4.500155 6.286868 5.881910 0.000000 7.183279 4.486217 4.828833 3.739734 4.587311 2.416014 4.553503 5.900202 4.418682 1.394975 2.789722 5.874071 6.445508 4.296270 0.000000 7.184096 4.486724 5.916811 3.739280 4.587652 2.416006 4.552535 5.900623 5.066452 2.789879 1.394784 5.873308 6.445380 4.894480 2.416049 0.000000 7.733373 4.917077 5.522790 4.236455 5.100645 2.789760 5.063437 6.460013 5.119546 2.416142 2.415897 6.430712 7.028649 4.801956 1.394941 1.394865 0.000000 5.602596 4.553224 7.254958 2.166743 3.408644 2.679625 1.087689 3.877283 5.285988 3.366913 3.364818 2.144190 3.394585 6.280462 4.430961 4.429449 4.876081 0.000000 4.003092 2.090823 2.688577 3.001363 2.512163 3.159453 4.097530 3.374979 1.096775 2.915531 4.280604 4.676604 4.378527 2.165360 3.919291 5.018185 4.868344 4.818473 0.000000 3.071271 2.054582 2.721160 3.965699 2.873180 4.416030 5.063875 3.271842 1.096520 4.522077 5.302687 5.300312 4.541469 2.157118 5.478630 6.138527 6.215289 5.982075 1.770160 0.000000 5.765769 3.634177 4.391834 2.698406 3.401690 2.166082 3.378864 4.469828 3.375890 1.087395 3.408314 4.452691 4.910015 3.930027 2.144309 3.877139 3.394559 3.521252 2.506624 4.251468 0.000000 5.763810 3.630630 6.334886 2.695966 3.399258 2.165210 3.377260 4.468011 4.726306 3.407783 1.087444 4.451105 4.908382 5.022476 3.877060 2.145022 3.394925 3.520221 4.879063 5.632699 4.317924 0.000000 4.846240 5.241779 8.312436 3.402226 3.875720 4.603329 2.154168 3.400120 6.022233 5.364990 5.363750 1.086134 2.154095 7.351877 6.629877 6.628858 7.178801 2.464403 5.669059 6.326675 5.220142 5.218908 0.000000 2.845610 4.551665 7.677847 3.879405 3.407050 5.325847 3.395095 2.164377 5.284936 6.143118 6.143155 2.145329 1.087021 6.739533 7.515710 7.515603 8.115333 4.280667 5.236253 5.183734 5.905398 5.903864 2.466659 0.000000 4.824790 2.643070 2.096858 4.798069 3.996706 4.601777 6.164641 4.887954 2.154094 4.720220 4.921536 6.776513 6.234328 1.095695 5.141048 5.326193 5.428832 6.921751 3.069037 2.484369 4.921202 5.256111 7.860712 7.028964 0.000000 5.453253 2.633506 2.099364 4.013852 3.721461 3.381119 5.383186 4.942659 2.159177 3.211021 3.736966 6.289657 6.106259 1.095562 3.423830 3.921105 3.775375 5.929880 2.538915 3.066096 3.548404 4.368271 7.333465 7.060585 1.754066 0.000000 7.886269 5.243151 4.901508 4.613306 5.396727 3.400228 5.363496 6.663897 4.915306 2.154183 3.875787 6.637182 7.202302 4.687766 1.086066 3.400246 2.154161 5.203403 4.291910 5.913475 2.464802 4.963116 7.353472 8.245867 5.613104 3.881242 0.000000 7.887352 5.243539 6.693995 4.612685 5.397084 3.400217 5.362284 6.664459 5.923068 3.875881 2.154081 6.636208 7.202170 5.634413 3.400128 1.086002 2.153928 5.201521 5.990352 6.971195 4.963128 2.466084 7.352168 8.245774 5.911460 4.642636 4.297015 0.000000 8.762711 5.890170 6.065952 5.322584 6.161900 3.875890 6.123040 7.530846 6.003889 3.400387 3.400171 7.499126 8.114751 5.491221 2.154183 2.154164 1.086129 5.869169 5.766392 7.091298 4.288602 4.289218 8.219425 9.201401 6.075487 4.422836 2.480999 2.480797 0.000000 6.050033 3.953963 1.019247 5.198987 4.825087 4.809145 6.375679 5.755866 2.659735 4.090706 5.629180 7.106346 6.836746 2.039018 4.347491 5.818269 5.240077 6.927585 2.465886 3.051136 3.779653 6.400333 8.081283 7.665061 2.944271 2.397663 4.258851 6.687519 5.775268 0.000000 6.634631 4.421059 1.019139 6.071720 5.577736 5.564775 7.381616 6.553500 3.333250 5.048392 6.057325 8.144149 7.781909 2.035091 5.072583 6.077275 5.608262 7.965412 3.615955 3.659991 5.025383 6.724560 9.178670 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22404 0.97445 1.00971 1.08927 0.91946 1.79674 1.79098 1.80106 0.22737 0.22778 0.22751 0.85221 0.77899 0.90143 0.80046 0.69455 0.92488 1.13214 0.85958 0.92939 0.89352 1.30024 1.04990 1.14328 0.41007 0.18131 0.35362 1.15939 0.83103 0.84493 0.78331 1.07996 1.05275 0.93258 0.37384 0.32186 0.14822 1.17425 0.81372 0.75472 0.41289 0.93015 0.91160 0.81042 -0.13369 -0.06896 0.20427 1.17431 0.81377 0.76616 0.26502 0.91070 0.84032 0.83178 -0.15651 0.06492 0.16946 1.17427 0.81380 0.75582 0.41152 0.92294 0.80206 0.91668 -0.14006 0.16825 -0.15043 1.17436 0.81397 0.75366 0.52784 0.92945 0.91533 0.78846 0.08858 0.16521 0.22863 1.17433 0.81381 0.74334 0.68795 0.91011 0.85015 0.85399 0.05352 0.03410 0.23814 1.17436 0.81411 0.75000 0.59658 0.93717 0.84198 0.83470 0.13415 0.06003 0.12407 1.17435 0.81396 0.75286 0.52851 0.92934 0.78869 0.91726 0.05284 0.24594 0.20346 1.17436 0.81396 0.75431 0.53481 0.93166 0.78472 0.91408 0.07708 0.23005 0.16870 1.17437 0.81412 0.75454 0.51531 0.92716 0.91601 0.78618 -0.01146 0.12475 0.22701 1.17435 0.81403 0.75260 0.51986 0.95158 0.89020 0.79278 0.15058 -0.00313 0.19828 1.17426 0.81424 0.73450 0.61259 0.90072 0.87523 0.88397 0.15711 0.13711 0.14190 1.17438 0.81411 0.75500 0.51263 0.93057 0.77951 0.91641 0.03093 0.23015 0.10122 1.17438 0.81411 0.75655 0.50975 0.92869 0.77689 0.91906 0.00566 0.22171 0.12216 1.17438 0.81414 0.75528 0.52097 0.94614 0.77932 0.90026 0.14606 0.20809 0.00198 0.51800 0.22256 0.52290 0.28955 0.51765 0.24095 0.52025 0.23069 0.51844 0.22960 0.51938 0.24291 0.51572 0.22908 0.51863 0.24669 0.52072 0.26397 0.52103 0.24511 0.52037 0.24569 0.52046 0.24460 0.51156 0.23929 0.51032 0.21990 -2.5580 1.9286 -1.5253 3.5481 -95.4018 -110.0729 -103.9105 10.1319 -1.9253 1.1032 7.7266 -6.9445 -0.7821 10.1319 -1.9253 1.1032 -90.1912 92.1524 -6.9137 -29.2085 17.1282 -11.2936 -37.4923 17.5697 7.5275 -13.3474 -3341.5937 -2369.0294 -443.3758 162.0465 -70.8864 197.9369 -94.7543 -35.2741 38.1098 -872.3628 -662.7553 -427.6240 22.4417 -36.4198 22.7504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6088999999999 AuxInfo=1/0/N:17,15,16,12,10,11,7,13,14,9,6,4,8,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:31ClONC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;s2;s6;s6;s7;s8s12;s3s9;s10;s11;s15s16;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015731 0.000000 5.575529 3.733925 0.000000 4.129348 2.469638 5.612742 0.000000 2.795575 1.405403 4.883405 1.430769 0.000000 5.353667 2.952948 5.434160 1.494429 2.560721 0.000000 4.613506 3.745450 6.902986 1.421789 2.446745 2.521966 0.000000 1.821075 2.439600 5.707376 2.455887 1.416284 3.843036 2.792472 0.000000 3.640110 1.492035 2.453523 3.288296 2.441274 3.510136 4.541495 3.330912 0.000000 6.510322 4.219913 6.114358 2.524639 3.755009 1.422833 3.024920 4.918396 4.452446 0.000000 5.722735 2.942118 5.153566 2.548826 3.123683 1.422922 3.728859 4.494859 3.586893 2.443941 0.000000 4.098409 4.241854 7.499882 2.472558 2.837153 3.829241 1.409704 2.422457 5.072322 4.401890 4.937924 0.000000 2.786169 3.742882 6.984956 2.867335 2.472834 4.361252 2.447018 1.406797 4.585899 5.205458 5.261995 1.412738 0.000000 4.536859 2.428971 1.470844 4.575725 3.728772 4.510224 5.920390 4.606544 1.534868 5.458708 4.123922 6.500796 5.950600 0.000000 7.732588 5.167949 6.503733 3.827490 4.965105 2.466697 4.391229 6.222911 5.270973 1.411599 2.825703 5.786012 6.591412 5.991909 0.000000 7.081969 4.189480 5.612451 3.840315 4.504964 2.461966 4.899206 5.892495 4.564101 2.817437 1.411523 6.200665 6.634135 4.809245 2.442275 0.000000 7.987144 5.162262 6.277945 4.347820 5.275275 2.854176 5.175558 6.640115 5.325070 2.448936 2.454049 6.566066 7.212192 5.711970 1.414046 1.414740 0.000000 5.708306 4.633648 7.616806 2.171916 3.437200 2.709757 1.095118 3.887234 5.360041 2.754023 3.958678 2.170353 3.435620 6.696057 4.000125 4.903578 4.929437 0.000000 4.463242 2.130792 2.709519 3.062575 2.702045 2.977517 4.287207 3.775615 1.108879 3.639715 3.241977 5.033282 4.835079 2.192814 4.386586 4.063019 4.575359 4.939720 0.000000 3.164419 2.135910 2.749006 3.748035 2.733028 4.275218 4.789411 3.172030 1.105774 5.136905 4.572489 5.050424 4.371175 2.186004 6.078984 5.611032 6.291982 5.691134 1.808111 0.000000 6.607512 4.708910 6.615874 2.727720 3.999322 2.181706 2.781409 4.941458 4.860963 1.096337 3.439014 4.042340 4.987978 6.046148 2.172984 3.913586 3.438940 2.358393 4.020553 5.346558 0.000000 5.154638 2.440608 4.975713 2.761264 2.877128 2.176487 4.013048 4.161810 3.373407 3.434465 1.093115 5.014455 5.086550 3.739364 3.918818 2.177199 3.444278 4.452416 3.378972 4.357151 4.342550 0.000000 4.959207 5.336425 8.550374 3.460466 3.931842 4.697872 2.176425 3.416779 6.139341 5.069571 5.855228 1.094746 2.173120 7.584914 6.415478 7.049615 7.298212 2.500451 6.052318 6.068380 4.558446 5.991933 0.000000 2.907192 4.611681 7.718078 3.960867 3.457329 5.454850 3.446129 2.172955 5.400679 6.275197 6.329357 2.191113 1.093654 6.717001 7.668778 7.711371 8.305559 4.349141 5.743696 5.027816 5.995154 6.089939 2.523145 0.000000 4.151509 2.681890 2.108758 5.088108 4.006947 5.240228 6.379487 4.627589 2.156698 6.323454 4.818305 6.776436 6.025187 1.104213 6.942046 5.607308 6.632287 7.251871 3.089893 2.472142 6.890844 4.223763 7.859437 6.665716 0.000000 5.129717 2.578463 2.178816 4.553891 3.913562 4.209745 5.965517 4.988537 2.161998 5.185755 3.502177 6.711391 6.307203 1.113041 5.537775 4.006560 5.028803 6.641046 2.561084 3.087041 5.941046 3.071278 7.798469 7.157443 1.781926 0.000000 8.630439 6.160546 7.253238 4.697950 5.888233 3.455039 5.062225 7.080424 6.147348 2.174340 3.921492 6.422223 7.333589 6.889012 1.095832 3.438155 2.180693 4.516579 5.182050 6.882967 2.496091 5.014604 6.932792 8.384001 7.880368 6.485007 0.000000 7.577074 4.660510 5.792247 4.718183 5.192141 3.450288 5.832650 6.561633 5.051806 3.913353 2.171962 7.077463 7.403599 4.984449 3.437149 1.095953 2.179804 5.889732 4.699647 6.145298 5.009530 2.501437 7.952556 8.455044 5.693535 4.017689 4.346987 0.000000 9.033709 6.152865 6.894730 5.443507 6.349950 3.949948 6.241624 7.724986 6.232326 3.443011 3.447002 7.639716 8.307309 6.455223 2.182427 2.183475 1.095773 5.927874 5.467982 7.218173 4.344404 4.349803 8.340880 9.400553 7.393050 5.702522 2.516494 2.515415 0.000000 6.322738 4.180269 1.021306 5.729910 5.240164 5.317244 7.016116 6.211510 2.888706 5.793683 5.031781 7.760963 7.418209 2.125221 6.000984 5.271616 5.759204 7.607955 2.747920 3.334312 6.316115 5.046760 8.788445 8.228119 2.990771 2.475038 6.661258 5.467787 6.275356 0.000000 6.044561 4.495639 1.019690 6.540309 5.707448 6.402065 7.832014 6.424749 3.311270 7.120762 6.036170 8.358551 7.739140 2.127707 7.476783 6.455100 7.172339 8.583149 3.704008 3.460789 7.634619 5.761294 9.413834 8.400834 2.323973 2.772253 8.224988 6.519203 7.732178 1.707806 0.000000 0.5099080 0.3254656 0.2165877 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9045 NPrTT= 45548 LenC2= 8195 LenP2D= 26689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.63D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1130.60369900914 -1130.68043616520 -0.076737156065 -1130.86424860968 -0.183812444475 -1130.87057875115 -0.006330141467 -1130.89656125203 -0.025982500884 -1130.89724408465 -0.000682832619 -1130.89728928115 -0.000045196506 -1130.89731853866 -0.000029257506 -1130.89732051873 -0.000001980072 -1130.89735963883 -0.000039120102 -1130.89735995230 -0.000000313468 -1130.89735993517 0.000000017133 -1130.89736005856 -0.000000123393 -1130.89736006137 -0.000000002810 -1130.89736006158 -0.000000000206 -1130.89736006167 -0.000000000094 -1130.89736006167 0.000000000005 -1130.89736006 17 1.127447098823e+03 -5.207024502265e+03 1.672716447321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231887577. IVT= 149628 IEndB= 149628 NGot= 2818572288 MDV= 2591119480 LenX= 2591119480 LenY= 2591076603 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00637851e+00 7.58764240e-01 -6.00095223e-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 29 30 31 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021289780 -0.034163120 0.011548840 -0.009835672 0.000475442 0.031108252 -0.001684627 -0.011351026 -0.009499992 0.011088342 0.010565963 -0.004747976 0.006636535 0.000644879 -0.002653153 -0.007560348 -0.004254868 0.001744438 0.002595339 0.010951395 -0.003184032 -0.003442854 0.025927743 -0.008893453 -0.002534512 -0.023058615 -0.010700916 -0.004167518 -0.003658385 -0.010913265 -0.001701498 0.004633990 0.011784109 0.003969386 0.007622890 -0.003187197 0.012258202 0.004678573 -0.001472362 -0.002022650 0.006425615 0.009336817 -0.006381133 -0.003322042 -0.008439091 -0.004941895 0.003584109 0.008669019 -0.013798111 -0.000560589 0.000716365 -0.005554056 0.002206765 -0.000414975 -0.002886354 0.005021388 -0.007253100 0.004104537 -0.007144462 -0.002955474 0.005090787 -0.000740819 -0.004097976 0.005412078 0.000684793 0.002798886 0.003548081 0.004459062 -0.001974116 0.005526206 -0.002522977 0.000749401 0.004218362 -0.003201707 0.004212025 -0.002836655 0.014783617 0.005824440 -0.003782334 -0.001784472 -0.005444518 -0.002989984 0.002030733 0.005621966 -0.006804079 -0.000075512 0.000398909 0.001421465 0.002340690 -0.012204775 -0.004234819 -0.011199052 0.003522904 0.034163120 0.008811460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.92323072782 -1130.92323823898 -0.000007511167 -1130.92323821246 0.000000026525 -1130.92323828753 -0.000000075076 -1130.92323829289 -0.000000005351 -1130.92323829470 -0.000000001810 -1130.92323829473 -0.000000000033 -1130.92323829474 -0.000000000009 -1130.92323829 8 1.126179356050e+03 -5.141418589918e+03 1.640919563935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231887577. IVT= 149628 IEndB= 149628 NGot= 2818572288 MDV= 2591119480 LenX= 2591119480 LenY= 2591076603 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700267 -18.775617 -13.974807 -9.971442 -9.965579 -9.940112 -9.929080 -9.922704 -9.921862 -9.920903 -9.917209 -9.914489 -9.910286 -9.909951 -9.909588 -9.908569 -9.905176 -9.179131 -7.005036 -6.991287 -6.990581 -0.955157 -0.807049 -0.797747 -0.783574 -0.758985 -0.708845 -0.684146 -0.676388 -0.657635 -0.644247 -0.575061 -0.559711 -0.546604 -0.530969 -0.526110 -0.479850 -0.463243 -0.455181 -0.439194 -0.435310 -0.415577 -0.403981 -0.393733 -0.391767 -0.384268 -0.382539 -0.378864 -0.372037 -0.346757 -0.338522 -0.333082 -0.327619 -0.313091 -0.308500 -0.302214 -0.293351 -0.288288 -0.263450 -0.248998 -0.230627 -0.220659 -0.215502 -0.207373 -0.177371 -0.067562 -0.045110 -0.039569 -0.020383 -0.013742 0.043277 0.079432 0.083672 0.097773 0.105801 0.113847 0.116390 0.119953 0.127901 0.131488 0.135469 0.139558 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22.540096 22.551829 22.559764 22.608485 22.622478 22.641850 22.670975 22.677910 22.703724 22.770781 22.780810 31.452391 41.575695 217.735867 137.016912 29.116840 22.050512 15.955151 15.954930 15.958709 15.953667 15.954414 15.959401 15.954683 15.955599 15.954388 15.955672 15.955891 15.954913 15.955808 15.954337 21.398336 20.479112 20.497520 20.498134 2.484305 1.852079 1.839587 1.678068 2.089089 1.695085 1.792299 1.625838 1.819256 1.756514 1.557778 1.556514 1.506130 1.587778 1.541902 1.280785 1.274825 1.160316 1.362409 1.419926 1.382695 1.281019 1.388254 1.514680 1.460165 1.465884 1.387170 1.253641 1.279675 1.358754 1.551673 1.056720 1.291682 1.507362 1.373837 1.812107 1.623695 2.333097 1.346230 1.257609 2.025618 1.784059 1.391807 1.646835 1.446810 1.580849 1.405639 1.805641 2.396980 1.708621 1.692913 1.465214 1.258259 1.512780 1.413316 1.279192 1.298253 1.261735 1.319353 1.205176 1.245418 1.256402 1.375868 1.330228 1.716354 1.394526 1.344830 1.632456 1.278823 1.044865 1.278344 1.114517 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57.377622 80.073833 105.841439 561.946254 1.126179356050D+03 PT4340.300S Sat Sep 2 11:02:41 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 29 30 31 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.015319 -0.253048 -0.527875 0.190625 0.320080 0.325131 -0.385478 -0.359435 -0.267145 -0.407219 -0.383733 -0.227989 -0.241115 -0.431638 -0.244898 -0.228955 -0.246600 0.259443 0.187552 0.241396 0.249069 0.251962 0.237709 0.255205 0.234676 0.215311 0.233858 0.233936 0.234938 0.249148 0.269772 0.00000 -9.94011 -9.92908 -9.92270 -9.92186 -9.92090 -9.91721 -9.91449 -9.91029 -9.90995 -9.90959 -9.90857 -9.90518 -9.17913 -7.00504 -6.99129 -6.99058 -0.95516 -0.80705 -0.79775 -0.78357 -0.75899 -0.70885 -0.68415 -0.67639 -0.65763 -0.64425 -0.57506 -0.55971 -0.54660 -0.53097 -0.52611 -0.47985 -0.46324 -0.45518 -0.43919 -0.43531 -0.41558 -0.40398 -0.39373 -0.39177 -0.38427 -0.38254 -0.37886 -0.37204 -0.34676 -0.33852 -0.33308 -0.32762 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70027 -18.77562 -13.97481 -9.97144 -9.96558 -9.94011 -9.92908 -9.92270 -9.92186 -9.92090 -9.91721 -9.91449 -9.91029 -9.90995 -9.90959 -9.90857 -9.90518 -9.17913 -7.00504 -6.99129 -6.99058 -0.95516 -0.80705 -0.79775 -0.78357 -0.75899 -0.70885 -0.68415 -0.67639 -0.65763 -0.64425 -0.57506 -0.55971 -0.54660 -0.53097 -0.52611 -0.47985 -0.46324 -0.45518 -0.43919 -0.43531 -0.41558 -0.40398 -0.39373 -0.39177 -0.38427 -0.38254 -0.37886 -0.37204 -0.34676 -0.33852 -0.33308 -0.32762 -0.31309 -0.30850 -0.30221 -0.29335 -0.28829 -0.26345 -0.24900 -0.23063 -0.22066 -0.21550 -0.20737 -0.17737 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-0.17624 0.02922 -0.29673 0.15395 -0.02197 0.38380 -0.23591 0.28574 0.20444 0.00155 0.33126 0.02370 0.56416 -0.34407 -0.18765 0.80507 0.66168 0.27853 -0.60048 0.88011 0.20505 -0.62151 0.32534 -0.76137 -0.08524 -0.18949 -1.20246 -0.19701 0.46588 0.01769 -0.36005 -0.32306 0.14873 -0.46993 -0.34981 0.24265 0.07160 -0.04193 0.04790 0.14454 -0.01162 -0.07450 -0.18587 -0.06940 -0.06611 0.32959 -0.03705 0.07924 0.02275 -0.01767 0.01338 0.09200 0.02011 0.00651 0.01826 -0.00979 -0.02042 -0.00312 -0.03385 -0.00429 0.00422 0.00914 0.00059 0.02035 -0.00687 0.00745 0.00308 0.00468 0.00231 0.00429 -0.06810 0.00627 -0.00220 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97467 1.01015 1.08907 0.92527 1.79759 1.78991 1.79993 0.22769 0.22839 0.22794 0.85826 0.75880 0.88301 0.85033 0.72734 0.92388 1.13231 0.85942 0.93765 0.92311 1.27965 1.03633 1.11764 0.40893 0.22600 0.37546 1.15921 0.83138 0.82275 0.74204 1.08109 0.92747 1.09179 0.36590 0.17139 0.39993 1.17435 0.81381 0.75251 0.46135 0.90891 0.88461 0.80841 -0.10421 -0.13744 0.17841 1.17439 0.81382 0.76225 0.32945 0.89262 0.83020 0.81866 -0.12057 0.04577 0.15581 1.17436 0.81387 0.75182 0.46546 0.89580 0.80337 0.89931 -0.11382 0.18872 -0.17457 1.17438 0.81400 0.75131 0.55987 0.92264 0.90023 0.79164 0.08243 0.16513 0.23396 1.17448 0.81382 0.74065 0.72903 0.89341 0.81068 0.83663 0.01930 0.05545 0.22558 1.17451 0.81405 0.75322 0.60876 0.93290 0.78917 0.83484 0.16005 0.04109 0.11440 1.17439 0.81401 0.75146 0.55979 0.92369 0.78308 0.90422 0.07914 0.23644 0.18042 1.17440 0.81397 0.75412 0.56280 0.92228 0.77841 0.90658 0.04594 0.21471 0.19385 1.17440 0.81414 0.75336 0.53334 0.92038 0.89683 0.79351 0.00927 0.12479 0.22062 1.17438 0.81407 0.75345 0.53079 0.94756 0.87293 0.79578 0.15143 0.02068 0.18886 1.17433 0.81430 0.73270 0.62292 0.91247 0.84848 0.86819 0.20179 0.11087 0.12789 1.17441 0.81414 0.75418 0.52806 0.91766 0.78306 0.90462 0.02085 0.23031 0.10727 1.17442 0.81413 0.75479 0.52470 0.92040 0.78015 0.90434 0.02504 0.22489 0.11335 1.17442 0.81416 0.75539 0.53588 0.93730 0.77769 0.88563 0.14681 0.20659 0.01057 0.51552 0.23288 0.51458 0.27669 0.51366 0.25286 0.51641 0.23899 0.51306 0.21053 0.51496 0.25213 0.51136 0.23178 0.51426 0.25876 0.51317 0.27528 0.51612 0.25758 0.51605 0.25578 0.51589 0.25453 0.50172 0.22411 0.50127 0.21207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.040094 -0.296487 -0.592937 0.259274 0.297616 0.295664 -0.395592 -0.299023 -0.222986 -0.406635 -0.367060 -0.240644 -0.249921 -0.413939 -0.234570 -0.236210 -0.244450 0.251602 0.208724 0.233475 0.244597 0.276415 0.232907 0.256855 0.226980 0.211548 0.226305 0.228174 0.229581 0.274170 0.286659 0.00000 -9.07791950e-01 8.48369156e-02 -4.97552629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3074 0.2156 -1.2647 2.6400 -97.4668 -96.7107 -106.4674 9.3485 -2.9362 -7.3647 2.7481 3.5042 -6.2524 9.3485 -2.9362 -7.3647 -77.5649 -17.6528 -1.8810 -30.0566 29.4046 -13.0902 -31.6142 21.3067 1.0094 1.4932 -3379.5164 -2134.5486 -516.7784 228.9930 -126.5000 345.3488 107.2728 -86.3171 229.2378 -961.4361 -686.2879 -494.9508 51.9348 -20.3951 48.9006 0 -1130.9232383 7.284E-9 1.954E-5 2.0431802,2.6053212,-4.6485014,6.950418,-2.1829689,-5.4754568 C01 [X(C14H14Cl1N1O1)] -0.907792 0.0848369 -0.4975526 @ 0.000011738 -0.000017499 0.000009155 -0.000016562 -0.000101241 -0.000015979 -0.000005281 0.000003311 0.000030181 0.000010492 -0.000031877 -0.000001711 0.000010704 0.000068363 -0.000036477 -0.000013329 0.000001550 0.000014374 0.000011257 0.000009952 -0.000005304 -0.000023639 0.000014292 0.000006345 0.000022738 0.000092388 0.000053860 -0.000003729 0.000001512 -0.000013936 0.000004436 0.000001892 -0.000003684 -0.000008915 0.000000085 -0.000001364 0.000007971 -0.000003436 0.000002457 -0.000020582 -0.000033950 -0.000010667 0.000003393 0.000003919 -0.000001835 -0.000003318 0.000001760 -0.000003373 0.000003186 -0.000002015 -0.000001027 0.000000227 -0.000002481 -0.000001183 -0.000002646 -0.000007762 -0.000008587 -0.000001889 -0.000007026 -0.000002347 0.000002151 -0.000003175 0.000000144 0.000002185 -0.000000414 -0.000000406 0.000003170 -0.000001321 0.000000096 -0.000000261 -0.000001071 0.000001090 0.000001792 0.000002024 -0.000000842 -0.000001176 0.000005533 0.000003108 0.000000298 -0.000001137 -0.000002753 -0.000001543 0.000002398 -0.000001810 -0.000000378 0.000000162 -0.000002108 0.000008802 0.000000472 -0.000002689 -0.000001291 0.000004796 -0.000002729 233.6088999999999 AuxInfo=1/0/N:17,15,16,12,10,11,7,13,14,9,6,4,8,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:31ClONC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;s2;s6;s6;s7;s8s12;s3s9;s10;s11;s15s16;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000152315 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.6088999999999 0 1 AuxInfo=1/0/N:17,15,16,12,10,11,7,13,14,9,6,4,8,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:31ClONC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;s2;s6;s6;s7;s8s12;s3s9;s10;s11;s15s16;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21197.inp" -scrdir="/scratch/" chk=000152315-Freq.chk nprocshared=12 mem=21GB #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 000152315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000035 0.069210 0.020524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.392716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.3964557024 206 476 206 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6088999999999 AuxInfo=1/0/N:17,15,16,12,10,11,7,13,14,9,6,4,8,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:31ClONC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;s2;s6;s6;s7;s8s12;s3s9;s10;s11;s15s16;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015731 0.000000 5.575530 3.733925 0.000000 4.129347 2.469637 5.612742 0.000000 2.795575 1.405403 4.883406 1.430768 0.000000 5.353667 2.952948 5.434160 1.494429 2.560720 0.000000 4.613506 3.745450 6.902986 1.421789 2.446744 2.521966 0.000000 1.821075 2.439600 5.707376 2.455887 1.416284 3.843036 2.792472 0.000000 3.640110 1.492035 2.453523 3.288296 2.441274 3.510136 4.541495 3.330913 0.000000 6.510321 4.219913 6.114358 2.524639 3.755008 1.422832 3.024920 4.918396 4.452447 0.000000 5.722735 2.942119 5.153566 2.548826 3.123683 1.422922 3.728859 4.494859 3.586893 2.443940 0.000000 4.098408 4.241854 7.499883 2.472559 2.837153 3.829241 1.409704 2.422457 5.072323 4.401890 4.937924 0.000000 2.786169 3.742882 6.984955 2.867335 2.472834 4.361251 2.447018 1.406796 4.585898 5.205458 5.261994 1.412738 0.000000 4.536859 2.428971 1.470844 4.575725 3.728772 4.510224 5.920390 4.606544 1.534868 5.458708 4.123922 6.500796 5.950599 0.000000 7.732588 5.167950 6.503733 3.827490 4.965104 2.466697 4.391229 6.222912 5.270973 1.411600 2.825702 5.786012 6.591412 5.991909 0.000000 7.081969 4.189481 5.612450 3.840314 4.504963 2.461966 4.899205 5.892494 4.564101 2.817437 1.411523 6.200665 6.634134 4.809244 2.442276 0.000000 7.987144 5.162262 6.277945 4.347819 5.275274 2.854176 5.175558 6.640115 5.325070 2.448936 2.454048 6.566066 7.212192 5.711970 1.414046 1.414740 0.000000 5.708306 4.633649 7.616806 2.171917 3.437199 2.709757 1.095119 3.887234 5.360041 2.754023 3.958678 2.170353 3.435620 6.696057 4.000125 4.903578 4.929436 0.000000 4.463242 2.130792 2.709520 3.062574 2.702045 2.977517 4.287207 3.775616 1.108880 3.639715 3.241978 5.033282 4.835078 2.192814 4.386586 4.063019 4.575359 4.939720 0.000000 3.164419 2.135909 2.749006 3.748035 2.733028 4.275218 4.789411 3.172030 1.105774 5.136905 4.572489 5.050424 4.371174 2.186004 6.078984 5.611032 6.291982 5.691134 1.808111 0.000000 6.607512 4.708910 6.615875 2.727721 3.999322 2.181706 2.781409 4.941458 4.860964 1.096336 3.439013 4.042340 4.987977 6.046148 2.172984 3.913586 3.438939 2.358392 4.020553 5.346558 0.000000 5.154638 2.440609 4.975713 2.761264 2.877127 2.176488 4.013048 4.161810 3.373407 3.434465 1.093116 5.014455 5.086550 3.739364 3.918818 2.177199 3.444278 4.452416 3.378973 4.357152 4.342550 0.000000 4.959207 5.336425 8.550374 3.460466 3.931842 4.697872 2.176425 3.416778 6.139341 5.069571 5.855228 1.094745 2.173120 7.584913 6.415477 7.049615 7.298211 2.500451 6.052318 6.068379 4.558446 5.991932 0.000000 2.907192 4.611681 7.718079 3.960867 3.457329 5.454850 3.446129 2.172955 5.400679 6.275197 6.329357 2.191112 1.093654 6.717001 7.668778 7.711371 8.305558 4.349140 5.743696 5.027816 5.995154 6.089939 2.523145 0.000000 4.151509 2.681890 2.108758 5.088108 4.006947 5.240228 6.379487 4.627589 2.156698 6.323453 4.818305 6.776437 6.025187 1.104213 6.942046 5.607307 6.632287 7.251871 3.089893 2.472142 6.890844 4.223763 7.859437 6.665716 0.000000 5.129718 2.578464 2.178816 4.553891 3.913563 4.209745 5.965518 4.988538 2.161998 5.185755 3.502178 6.711392 6.307203 1.113041 5.537776 4.006560 5.028804 6.641046 2.561085 3.087041 5.941047 3.071278 7.798469 7.157444 1.781926 0.000000 8.630439 6.160546 7.253238 4.697950 5.888233 3.455039 5.062225 7.080424 6.147348 2.174340 3.921492 6.422224 7.333589 6.889011 1.095832 3.438155 2.180693 4.516579 5.182050 6.882967 2.496091 5.014604 6.932792 8.384001 7.880368 6.485007 0.000000 7.577074 4.660510 5.792247 4.718182 5.192140 3.450288 5.832649 6.561632 5.051806 3.913353 2.171962 7.077463 7.403598 4.984449 3.437150 1.095953 2.179804 5.889731 4.699647 6.145297 5.009530 2.501436 7.952555 8.455043 5.693535 4.017689 4.346988 0.000000 9.033709 6.152865 6.894730 5.443507 6.349949 3.949948 6.241623 7.724986 6.232326 3.443011 3.447001 7.639716 8.307309 6.455222 2.182427 2.183474 1.095773 5.927874 5.467982 7.218173 4.344404 4.349803 8.340879 9.400553 7.393050 5.702522 2.516494 2.515415 0.000000 6.322738 4.180269 1.021306 5.729910 5.240164 5.317244 7.016116 6.211510 2.888706 5.793683 5.031781 7.760963 7.418209 2.125221 6.000984 5.271615 5.759204 7.607955 2.747920 3.334312 6.316115 5.046761 8.788445 8.228119 2.990771 2.475037 6.661258 5.467786 6.275356 0.000000 6.044561 4.495639 1.019690 6.540309 5.707449 6.402065 7.832014 6.424750 3.311269 7.120762 6.036170 8.358552 7.739140 2.127707 7.476784 6.455100 7.172339 8.583150 3.704009 3.460789 7.634620 5.761294 9.413834 8.400835 2.323973 2.772253 8.224988 6.519203 7.732178 1.707806 0.000000 C14H14ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6088999999999 AuxInfo=1/0/N:17,15,16,12,10,11,7,13,14,9,6,4,8,5,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:31ClONC3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s5;s2;s6;s6;s7;s8s12;s3s9;s10;s11;s15s16;s7;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5099080 0.3254656 0.2165877 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= 9045 NPrTT= 45548 LenC2= 8195 LenP2D= 26689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.63D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1130.66113984657 -1130.70886669583 -0.047726849263 -1130.87966384793 -0.170797152099 -1130.89719212187 -0.017528273938 -1130.92193462333 -0.024742501464 -1130.92320439726 -0.001269773922 -1130.92328586164 -0.000081464383 -1130.92330819811 -0.000022336473 -1130.92331141215 -0.000003214042 -1130.92325151324 0.000059898916 -1130.92325164772 -0.000000134486 -1130.92325167351 -0.000000025783 -1130.92325179164 -0.000000118130 -1130.92325179669 -0.000000005052 -1130.92325179719 -0.000000000504 -1130.92325179728 -0.000000000083 -1130.92325179724 0.000000000034 -1130.92325180 17 1.126179335947e+03 -5.141418620903e+03 1.640919577456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887917. IVT= 149968 IEndB= 149968 NGot= 2818572288 MDV= 2591119140 LenX= 2591119140 LenY= 2591076263 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747181. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 4.89D+02 1.49D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 6.61D+01 1.96D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 4.29D-01 7.32D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 1.91D-04 1.04D-03. 71 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 4.46D-08 1.90D-05. 8 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 5.43D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.46D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.995 8.946 176.535 -3.500 23.561 106.412 424.691 12.795 316.467 -13.784 75.118 201.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.500S Sat Sep 2 11:05:19 2017 -100.70027 -18.77561 -13.97481 -9.97144 -9.96558 -9.94011 -9.92908 -9.92270 -9.92186 -9.92090 -9.91721 -9.91449 -9.91029 -9.90995 -9.90959 -9.90857 -9.90517 -9.17914 -7.00504 -6.99129 -6.99059 -0.95515 -0.80705 -0.79775 -0.78357 -0.75899 -0.70885 -0.68415 -0.67639 -0.65764 -0.64425 -0.57506 -0.55971 -0.54660 -0.53097 -0.52611 -0.47985 -0.46324 -0.45518 -0.43920 -0.43531 -0.41558 -0.40398 -0.39373 -0.39177 -0.38427 -0.38254 -0.37886 -0.37204 -0.34676 -0.33852 -0.33308 -0.32762 -0.31309 -0.30850 -0.30221 -0.29335 -0.28829 -0.26346 -0.24900 -0.23063 -0.22065 -0.21550 -0.20737 -0.17737 -0.06756 -0.04511 -0.03957 -0.02038 -0.01374 0.04328 0.07943 0.08367 0.09778 0.10581 0.11385 0.11640 0.11996 0.12790 0.13149 0.13547 0.13956 0.14421 0.15503 0.16433 0.16971 0.17672 0.19084 0.19820 0.20588 0.21262 0.21864 0.22378 0.23638 0.24027 0.24202 0.25471 0.26210 0.27049 0.27934 0.28246 0.29227 0.29993 0.31665 0.31962 0.33436 0.33744 0.34222 0.35197 0.35422 0.36068 0.36406 0.36771 0.37036 0.37800 0.38603 0.39242 0.39584 0.40014 0.40561 0.41576 0.42044 0.43631 0.44096 0.45343 0.46532 0.46955 0.47568 0.49313 0.49926 0.50264 0.51429 0.52662 0.53958 0.54887 0.57122 0.59509 0.60511 0.60822 0.61684 0.63033 0.63575 0.64622 0.65296 0.67528 0.68299 0.70158 0.73020 0.73277 0.77135 0.77970 0.82752 0.86020 0.89022 0.89392 0.90592 0.92129 0.92821 0.93297 0.94258 0.95595 0.97769 0.98235 0.99597 1.00582 1.02803 1.03199 1.05572 1.09138 1.11281 1.13387 1.14404 1.15550 1.16648 1.18752 1.19339 1.22249 1.25020 1.26171 1.27947 1.35147 1.39672 1.44160 1.50495 1.77618 5.88753 5.91634 5.92523 8.83169 22.25931 22.42995 22.51129 22.54009 22.55183 22.55976 22.60849 22.62248 22.64185 22.67097 22.67791 22.70373 22.77078 22.78081 31.45239 41.57571 217.73586 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.040127 -0.296465 -0.592923 0.259379 0.297600 0.295578 -0.395718 -0.298944 -0.222888 -0.406794 -0.366936 -0.240643 -0.249951 -0.414002 -0.234557 -0.236214 -0.244435 0.251627 0.208681 0.233475 0.244641 0.276393 0.232910 0.256866 0.227000 0.211545 0.226301 0.228197 0.229570 0.274172 0.286660 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 Cl O N C C C C C C C C C C C C C C -0.040127 -0.296465 -0.032091 0.259379 0.297600 0.295578 -0.144090 -0.298944 0.219269 -0.162153 -0.090542 -0.007733 0.006915 0.024543 -0.008256 -0.008016 -0.014865 0.00000 9.38393912e-01 1.11823002e-01 -4.31085991e-01 2.33994751e+02 8.94571928e+00 1.76535477e+02 -3.50037974e+00 2.35614562e+01 1.06411773e+02 -7.3499 -6.6929 -1.3339 -0.0010 0.0010 0.0018 16.1106 37.2539 44.7357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0164 37.1251 44.7241 58.7588 83.7559 98.6913 114.9595 149.8996 161.4193 207.2660 226.9242 253.3360 272.2551 320.9219 340.3711 385.2616 404.0407 407.4473 464.9290 516.3768 548.8662 555.7656 572.5753 591.5264 616.7354 643.9734 702.9544 748.0012 762.3148 773.0756 791.1637 794.1365 808.2159 852.8969 897.6341 924.1498 925.8637 966.1926 967.8875 976.2326 988.5153 995.0521 1009.9865 1041.4300 1065.3805 1071.8199 1084.9037 1116.1762 1139.6063 1142.6483 1173.3833 1192.7112 1196.7988 1205.0274 1252.2355 1287.7578 1294.4329 1317.2563 1327.8414 1350.3523 1371.1828 1384.7721 1415.8849 1440.0826 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