Gaussian 09 GINC-KIMIK2104 CBGUSER 000159647 EM64L-G09RevD.01 1-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 229.6201999999999 0 1 AuxInfo=1/0/N:11,16,14,13,10,17,9,3,15,6,8,5,12,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s7;s6;s1s9;s10s12;s8;s2s8;s14;s2s16;s3;s3;s9;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28519.inp" -scrdir="/scratch/" chk=000159647.chk nprocshared=8 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 000159647 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 12 15 17 4 5 18 19 6 8 7 9 7 11 10 14 15 12 20 13 21 22 23 24 13 25 16 26 27 17 28 29 1.7224 1.3519 1.3519 1.5186 1.4958 1.094 1.0945 1.3513 1.4687 1.4005 1.3845 1.4661 1.4872 1.3867 1.3932 1.3882 1.3956 1.0854 1.3978 1.0847 1.0954 1.0943 1.0932 1.4039 1.0877 1.3905 1.0859 1.0837 1.3856 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 18 3 3 6 3 3 7 4 4 7 5 5 6 4 4 14 5 5 12 7 7 13 6 6 6 22 22 23 1 1 9 10 10 12 8 8 16 2 2 8 14 14 17 2 2 16 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 5 18 19 18 19 19 6 8 8 7 9 9 7 11 11 6 10 10 14 15 15 12 20 20 13 21 21 22 23 24 23 24 24 9 13 13 12 25 25 16 26 26 8 27 27 17 28 28 16 29 29 116.3628 101.2066 112.1848 111.424 109.6433 111.0283 110.9757 112.4164 119.9192 127.6606 109.822 128.5431 121.6346 107.4615 130.9617 121.5614 109.07 120.4562 130.4737 121.2228 121.2326 117.5446 118.0887 120.445 121.4663 118.4418 121.8169 119.741 111.0934 110.7641 112.5029 107.9142 104.9695 109.3481 119.7279 119.6612 120.6108 120.7678 118.8686 120.3636 119.9149 121.8533 118.2293 124.2256 112.7183 122.9616 117.9035 121.0351 121.0613 124.0486 115.1758 120.7756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 11 11 4 4 4 7 7 7 5 5 6 6 4 4 15 15 4 4 14 14 5 5 20 20 7 7 21 21 1 1 9 9 8 8 26 26 14 14 28 28 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 8 27 16 29 6 8 6 8 6 8 7 9 7 9 7 9 7 11 7 11 14 15 14 15 6 10 6 10 12 20 12 20 5 10 5 10 22 23 24 22 23 24 13 21 13 21 16 26 16 26 2 27 2 27 1 13 1 13 12 25 12 25 10 25 10 25 17 28 17 28 2 29 2 29 -0.0011 -176.5501 -0.0019 -179.9581 -1.5659 179.0857 -118.3665 62.2851 116.5136 -62.8349 1.025 -179.1848 119.6737 -60.5361 -117.3408 62.4494 1.4858 -177.0648 -179.2276 2.2218 -30.7625 149.2664 149.9984 -29.9727 -0.244 179.8685 179.9487 0.0613 -179.8208 0.1551 -0.0526 179.9232 -0.77 179.1025 177.9455 -2.182 -146.4996 93.5774 -29.1465 35.1231 -84.7999 152.4761 -0.0412 -179.8479 -179.9014 0.2919 -179.9691 -0.5406 0.003 179.4315 179.9726 -3.8219 0.0005 176.206 179.9888 0.0265 0.0132 -179.9491 0.0158 -179.944 179.8266 -0.1332 -179.9711 -0.0119 -0.0087 179.9505 -0.0057 179.8647 -179.4547 0.4157 0.0053 179.9592 -179.8651 0.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7549 LenP2D= 25168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.93D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00628 0.01149 0.01400 0.01601 0.01641 0.01840 0.02001 0.02072 0.02105 0.02107 0.02171 0.02191 0.02196 0.02211 0.02227 0.02236 0.02249 0.02269 0.02314 0.02420 0.02746 0.05315 0.06586 0.07195 0.07424 0.08669 0.09450 0.14770 0.15929 0.15952 0.16000 0.16000 0.16007 0.16022 0.16059 0.16061 0.16225 0.19886 0.22039 0.22550 0.23303 0.23516 0.24349 0.24535 0.24801 0.24997 0.25061 0.26319 0.27908 0.30099 0.31975 0.32523 0.33870 0.34168 0.34327 0.34447 0.34562 0.34745 0.35134 0.35341 0.35365 0.35395 0.35445 0.35501 0.36315 0.36582 0.37192 0.40260 0.42804 0.44050 0.44963 0.45257 0.46213 0.47258 0.47469 0.48825 0.49816 0.53669 0.53896 0.56760 RFO step: Lambda=-3.24712267D-08. 1 2 3 0.00137209 0.00000101 0.00000000 0.00000070 0.00000006 0.00000006 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 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 3.45315 2.57365 2.58262 2.89680 2.86280 2.09550 2.09335 2.62669 2.77906 2.69766 2.65211 2.78910 2.85095 2.67240 2.69594 2.70317 2.67110 2.06765 2.67360 2.06957 2.08949 2.09366 2.08290 2.66631 2.06695 2.66210 2.07019 2.06874 2.67242 2.06862 2.07046 2.05353 1.80642 1.95264 1.94776 1.93891 1.96306 1.85751 1.91860 2.11672 2.24786 1.89451 2.27213 2.11651 1.89928 2.25427 2.12896 1.90551 2.09921 2.27846 2.11865 2.13872 2.02519 2.04676 2.13162 2.10481 2.07872 2.11749 2.08696 1.92661 1.94781 1.95720 1.86478 1.88376 1.87993 2.06990 2.06961 2.14367 2.08149 2.10908 2.09262 2.09619 2.09573 2.09115 2.17404 2.01011 2.09836 2.07553 2.11078 2.09686 2.14081 2.02512 2.11721 0.01780 -3.08424 0.02188 -3.13036 0.02931 -3.11302 -2.05956 1.08130 2.14448 -0.99785 -0.02148 3.12863 2.07677 -1.05630 -2.12630 1.02381 -0.02599 3.07573 3.11641 -0.06506 -0.49105 2.61122 2.64966 -0.53126 0.00729 -3.13114 3.14127 0.00284 3.13206 -0.00783 -0.00009 -3.13997 0.01186 -3.13333 -3.09329 0.04471 -2.45654 1.75562 -0.35544 0.64056 -1.43046 2.74166 -0.00404 -3.14026 3.14148 0.00527 3.14008 -0.01797 0.03539 -3.12266 3.13303 -0.04999 -0.04593 3.05424 3.13987 -0.00145 -0.00340 3.13846 0.00254 -3.13843 3.13885 -0.00212 -3.14110 -0.00013 0.00022 3.14119 -0.00044 3.13351 -3.12561 0.00833 -0.03034 3.12245 3.11883 -0.01156 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00003 -0.00003 -0.00007 -0.00006 -0.00005 0.00006 -0.00004 0.00000 0.00002 -0.00005 -0.00008 0.00000 -0.00002 -0.00003 -0.00006 0.00001 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00035 -0.00030 0.00030 -0.00019 -0.00013 0.00004 0.00016 -0.00020 0.00001 -0.00005 0.00004 0.00000 -0.00012 0.00012 -0.00001 -0.00005 0.00005 0.00011 -0.00018 0.00007 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00006 0.00000 0.00012 -0.00004 0.00004 0.00003 -0.00007 0.00005 -0.00001 -0.00004 -0.00006 -0.00007 0.00013 -0.00001 0.00008 -0.00007 0.00000 0.00005 -0.00006 0.00005 0.00001 -0.00005 -0.00002 -0.00016 -0.00008 -0.00015 -0.00062 -0.00045 -0.00115 -0.00098 -0.00101 -0.00084 0.00051 0.00043 0.00107 0.00099 0.00098 0.00090 0.00050 0.00047 0.00031 0.00029 -0.00181 -0.00185 -0.00160 -0.00165 -0.00025 -0.00015 -0.00018 -0.00008 0.00009 0.00009 0.00000 0.00000 -0.00016 -0.00027 -0.00013 -0.00025 0.00095 0.00096 0.00108 0.00092 0.00093 0.00105 0.00010 0.00008 0.00023 0.00020 -0.00012 -0.00021 -0.00007 -0.00017 0.00013 0.00028 0.00009 0.00024 0.00007 0.00005 0.00007 0.00005 -0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 -0.00008 0.00008 0.00001 0.00010 0.00017 0.00016 0.00024 0.00014 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00013 -0.00009 0.00011 -0.00013 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00006 0.00006 0.00000 0.00005 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0.00001 -0.00001 -0.00007 -0.00002 -0.00003 -0.00007 -0.00008 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00048 -0.00038 0.00041 -0.00031 -0.00017 0.00004 0.00017 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00018 0.00019 -0.00001 0.00000 0.00001 0.00012 -0.00020 0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00001 -0.00007 -0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00005 -0.00005 0.00010 -0.00002 0.00009 -0.00007 -0.00001 0.00006 -0.00005 0.00003 0.00002 -0.00004 -0.00008 0.00004 -0.00025 0.00006 -0.00054 -0.00041 -0.00127 -0.00114 -0.00112 -0.00100 0.00045 0.00040 0.00122 0.00117 0.00108 0.00104 0.00043 0.00040 0.00029 0.00027 -0.00222 -0.00204 -0.00207 -0.00189 -0.00022 -0.00015 -0.00018 -0.00011 0.00013 0.00012 0.00008 0.00007 -0.00013 -0.00021 -0.00010 -0.00018 0.00142 0.00141 0.00147 0.00138 0.00138 0.00144 0.00004 0.00011 0.00012 0.00019 -0.00012 -0.00012 -0.00028 -0.00028 0.00017 0.00005 0.00034 0.00022 0.00008 0.00003 0.00008 0.00003 0.00006 -0.00001 -0.00001 -0.00008 -0.00015 -0.00008 -0.00010 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00030 -0.00003 0.00030 -0.00003 3.45313 2.57363 2.58260 2.89670 2.86275 2.09544 2.09342 2.62664 2.77909 2.69767 2.65211 2.78903 2.85093 2.67237 2.69587 2.70308 2.67108 2.06763 2.67360 2.06956 2.08948 2.09364 2.08288 2.66629 2.06694 2.66208 2.07019 2.06876 2.67241 2.06860 2.07045 2.05351 1.80641 1.95312 1.94738 1.93932 1.96275 1.85734 1.91865 2.11689 2.24765 1.89451 2.27213 2.11651 1.89926 2.25409 2.12915 1.90550 2.09921 2.27847 2.11877 2.13852 2.02528 2.04675 2.13163 2.10481 2.07873 2.11745 2.08699 1.92665 1.94780 1.95714 1.86477 1.88381 1.87993 2.06989 2.06959 2.14370 2.08146 2.10910 2.09262 2.09615 2.09568 2.09125 2.17402 2.01020 2.09829 2.07552 2.11083 2.09681 2.14084 2.02513 2.11716 0.01772 -3.08420 0.02163 -3.13030 0.02877 -3.11344 -2.06083 1.08015 2.14336 -0.99884 -0.02103 3.12904 2.07799 -1.05513 -2.12522 1.02485 -0.02557 3.07613 3.11670 -0.06479 -0.49326 2.60918 2.64759 -0.53315 0.00707 -3.13129 3.14109 0.00273 3.13218 -0.00770 -0.00001 -3.13990 0.01173 -3.13353 -3.09339 0.04454 -2.45513 1.75703 -0.35397 0.64194 -1.42908 2.74309 -0.00400 -3.14014 -3.14158 0.00546 3.13996 -0.01809 0.03510 -3.12295 3.13320 -0.04994 -0.04559 3.05446 3.13995 -0.00142 -0.00332 3.13850 0.00260 -3.13844 3.13884 -0.00220 -3.14125 -0.00021 0.00012 3.14116 -0.00045 3.13350 -3.12562 0.00832 -0.03005 3.12242 3.11913 -0.01159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.005987 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.609569e-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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 12 15 17 4 5 18 19 6 8 7 9 7 11 10 14 15 12 20 13 21 22 23 24 13 25 16 26 27 17 28 29 1.8273 1.3619 1.3667 1.5329 1.5149 1.1089 1.1078 1.39 1.4706 1.4275 1.4034 1.4759 1.5087 1.4142 1.4266 1.4305 1.4135 1.0942 1.4148 1.0952 1.1057 1.1079 1.1022 1.411 1.0938 1.4087 1.0955 1.0947 1.4142 1.0947 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 4 5 5 18 3 3 6 3 3 7 4 4 7 5 5 6 4 4 14 5 5 12 7 7 13 6 6 6 22 22 23 1 1 9 10 10 12 8 8 16 2 2 8 14 14 17 2 2 16 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 5 18 19 18 19 19 6 8 8 7 9 9 7 11 11 6 10 10 14 15 15 12 20 20 13 21 21 22 23 24 23 24 24 9 13 13 12 25 25 16 26 26 8 27 27 17 28 28 16 29 29 117.6586 103.5001 111.8782 111.5987 111.0911 112.4753 106.4272 109.9277 121.2792 128.7931 108.5474 130.1834 121.2674 108.8205 129.1599 121.9802 109.1774 120.2761 130.5462 121.3897 122.5398 116.035 117.2705 122.1327 120.5967 119.102 121.3232 119.5741 110.3865 111.6014 112.1396 106.8438 107.9313 107.7123 118.5968 118.5799 122.8233 119.2603 120.8415 119.8982 120.1031 120.0762 119.814 124.5635 115.1707 120.2271 118.9189 120.9386 120.141 122.6594 116.0306 121.3071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 11 11 4 4 4 7 7 7 5 5 6 6 4 4 15 15 4 4 14 14 5 5 20 20 7 7 21 21 1 1 9 9 8 8 26 26 14 14 28 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 15 15 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 8 27 16 29 6 8 6 8 6 8 7 9 7 9 7 9 7 11 7 11 14 15 14 15 6 10 6 10 12 20 12 20 5 10 5 10 22 23 24 22 23 24 13 21 13 21 16 26 16 26 2 27 2 27 1 13 1 13 12 25 12 25 10 25 10 25 17 28 17 28 2 29 2 1.0201 -176.7139 1.2539 -179.3565 1.6793 -178.3629 -118.004 61.9538 122.8697 -57.1725 -1.2305 179.2576 118.9904 -60.5216 -121.828 58.6601 -1.4894 176.2263 178.5569 -3.7274 -28.1349 149.612 151.8142 -30.4389 0.4178 -179.401 179.9816 0.1627 179.4537 -0.4484 -0.0049 -179.9071 0.6796 -179.5263 -177.2324 2.5617 -140.7495 100.5896 -20.3654 36.7013 -81.9596 157.0854 -0.2315 -179.9234 -180.0063 0.3018 179.9136 -1.0294 2.0275 -178.9155 179.5092 -2.8644 -2.6314 174.995 179.9015 -0.083 -0.1948 179.8207 0.1454 -179.8186 179.8428 -0.1212 -179.9718 -0.0074 0.0127 179.9771 -0.025 179.537 -179.0845 0.4775 -1.7385 178.9035 178.6959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.6201999999999 AuxInfo=1/0/N:11,16,14,13,10,17,9,3,15,6,8,5,12,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s7;s6;s1s9;s10s12;s8;s2s8;s14;s2s16;s3;s3;s9;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.019916 0.000000 5.296304 4.961487 0.000000 6.293415 3.755423 1.518610 0.000000 3.975171 6.062573 1.495828 2.329512 0.000000 5.942839 4.409170 2.386878 1.351281 2.335115 0.000000 4.498726 5.800284 2.370598 2.272546 1.400520 1.466135 0.000000 7.712310 2.422016 2.586128 1.468671 3.737584 2.531414 3.713211 0.000000 2.701526 7.408045 2.595232 3.695873 1.384506 3.655979 2.431534 5.061816 0.000000 4.013324 6.982714 3.686275 3.629833 2.419324 2.590704 1.386680 5.034831 2.829622 0.000000 6.995536 4.357150 3.849977 2.583164 3.743295 1.487236 2.577597 3.224126 4.979208 3.152135 0.000000 1.722395 8.365443 3.822063 4.646323 2.384117 4.222378 2.776445 6.093460 1.395583 2.435696 5.290441 0.000000 2.707579 8.181508 4.242896 4.619729 2.762381 3.810578 2.392276 6.081827 2.431881 1.397791 4.539961 1.403931 0.000000 8.274147 2.795377 3.024806 2.493867 4.408053 3.724299 4.708569 1.393214 5.585723 6.070527 4.527034 6.770751 6.974272 0.000000 8.716821 1.351945 3.808667 2.489680 4.782897 3.072161 4.456691 1.388226 6.145227 5.638717 3.155095 7.046751 6.832913 2.378449 0.000000 9.658221 2.417673 4.390580 3.764109 5.785454 4.904640 6.017453 2.409741 6.965612 7.363010 5.457367 8.155581 8.326598 1.390509 2.728770 0.000000 10.401779 1.351909 5.148712 4.202083 6.439624 5.125682 6.422119 2.733814 7.719379 7.701876 5.334271 8.812764 8.804788 2.378386 2.297523 1.385599 0.000000 5.535558 5.298175 1.094040 2.181235 2.129479 3.126821 3.100062 2.923257 2.927341 4.341393 4.541409 4.208958 4.775857 2.899534 4.286063 4.246579 5.235785 0.000000 5.569282 5.066865 1.094529 2.172195 2.147199 3.107705 3.098737 2.915774 2.960139 4.344738 4.498361 4.236240 4.791397 3.254079 4.013354 4.489290 5.216990 1.803394 0.000000 2.873360 7.826240 2.876107 4.240858 2.148941 4.481532 3.413664 5.460663 1.085423 3.914958 5.886053 2.169617 3.423596 5.753603 6.642298 7.096608 7.980991 2.964494 3.006738 0.000000 4.860370 7.136129 4.534413 4.167340 3.413632 2.916627 2.164557 5.447816 3.914160 1.084666 2.932562 3.414449 2.152806 6.594006 5.828128 7.804749 7.984687 5.210043 5.205906 4.999540 0.000000 6.839402 5.340071 4.475109 3.388662 4.066980 2.141129 2.744638 4.168893 5.141043 2.869916 1.095417 5.198338 4.241402 5.388559 4.185359 6.353699 6.280965 5.078918 5.237732 6.130914 2.365592 0.000000 7.305235 4.492332 4.347296 3.137152 4.212730 2.136176 3.059263 3.689922 5.391750 3.486683 1.094279 5.636703 4.834656 5.072278 3.349704 5.917228 5.624963 5.194755 4.780509 6.301695 3.166497 1.770537 0.000000 7.921077 3.686850 4.281027 2.837844 4.469643 2.156705 3.458815 2.991725 5.775282 4.150012 1.093169 6.207748 5.525052 4.198383 2.675526 4.923547 4.664145 4.819465 4.946071 6.607991 3.929128 1.735968 1.784686 0.000000 2.861107 9.110710 5.328938 5.638720 3.850130 4.719836 3.375051 7.087913 3.417190 2.145966 5.233932 2.167511 1.087749 8.020551 7.762033 9.361593 9.793173 5.847550 5.862514 4.325281 2.461065 4.769167 5.456405 6.234107 0.000000 7.797153 3.880846 2.749200 2.747957 4.149350 4.021816 4.717979 2.171904 5.155238 6.071335 5.055765 6.413386 6.799120 1.085927 3.382238 2.131012 3.357615 2.265329 3.025221 5.169187 6.726756 5.810236 5.692574 4.858234 7.863849 0.000000 8.645549 2.033192 4.165148 2.762131 4.861946 2.889881 4.280918 2.176853 6.218385 5.295562 2.592941 6.952315 6.561722 3.386714 1.083719 3.808419 3.241079 4.831841 4.367734 6.842813 5.330093 3.644754 2.502259 2.218430 7.408436 4.321857 0.000000 10.238033 3.390685 5.053643 4.649810 6.489112 5.844625 6.862255 3.399370 7.570073 8.218912 6.472724 8.818611 9.101888 2.159309 3.812392 1.083949 2.155151 4.720734 5.111059 7.575333 8.718880 7.328948 6.976998 5.933872 10.152446 2.463166 4.891085 0.000000 11.479842 2.062272 6.213844 5.285857 7.521527 6.180168 7.497642 3.818100 8.793052 8.764353 6.287928 9.896418 9.883443 3.374354 3.261458 2.153072 1.085036 6.263408 6.235896 9.026615 9.011245 7.218169 6.529279 5.545916 10.865254 4.268535 4.089788 2.500058 0.000000 1.3621067 0.1838279 0.1641090 -9.92613 -9.92210 -9.91843 -9.91670 -9.91638 -9.91532 -9.91406 -9.91377 -9.91356 -9.91119 -9.91070 -9.89818 -9.18807 -7.01332 -7.00000 -6.99939 -0.87792 -0.83641 -0.81401 -0.76277 -0.73963 -0.71658 -0.70809 -0.67349 -0.65005 -0.61673 -0.58867 -0.57985 -0.55194 -0.52702 -0.50858 -0.47150 -0.45714 -0.45023 -0.43723 -0.42539 -0.41685 -0.40828 -0.39853 -0.39070 -0.38522 -0.36929 -0.36467 -0.36303 -0.35527 -0.35245 -0.33467 -0.32955 -0.31493 -0.30394 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 0.74381 1.22405 0.97432 1.00984 1.08705 0.92196 1.78700 1.79981 1.80228 0.22800 0.22715 0.22762 0.72960 0.89062 0.91472 0.60592 0.87443 0.96375 1.15978 0.83028 0.89303 0.74197 1.01041 1.05228 0.86102 -0.00734 0.17486 0.26920 1.17416 0.81409 0.72343 0.66919 0.87402 0.91780 0.93483 0.15913 0.15877 0.26158 1.17431 0.81375 0.74619 0.46045 0.90561 0.90629 0.80014 -0.09006 -0.12254 0.20414 1.17432 0.81371 0.75640 0.37245 0.92220 0.92340 0.77102 -0.09055 -0.15484 0.19203 1.17434 0.81371 0.75269 0.39627 0.90847 0.92491 0.77295 0.04043 -0.07322 0.19989 1.17431 0.81369 0.75611 0.42775 0.92758 0.92368 0.78684 -0.05028 -0.16572 0.21162 1.17428 0.81376 0.75640 0.41711 0.93100 0.91233 0.80170 -0.11960 -0.14829 0.13415 1.17428 0.81396 0.74574 0.54639 0.91781 0.94778 0.79149 0.00251 0.23092 0.22672 1.17431 0.81398 0.75029 0.53741 0.92399 0.94920 0.77368 0.04973 0.19947 0.24536 1.17412 0.81427 0.72237 0.71817 0.94573 0.88750 0.93201 0.24307 0.16312 0.22794 1.17436 0.81397 0.75241 0.60419 0.82440 0.93218 0.84454 -0.03988 0.02298 0.25212 1.17435 0.81406 0.75154 0.50613 0.94604 0.90346 0.78116 0.13112 -0.02045 0.22857 1.17434 0.81395 0.75528 0.52794 0.94275 0.91617 0.77829 0.02688 0.16847 0.22036 1.17434 0.81392 0.76113 0.55098 0.88285 0.93746 0.79696 0.15080 0.21940 0.22413 1.17434 0.81407 0.75540 0.49770 0.93436 0.92074 0.78735 -0.01722 0.12162 0.21631 1.17438 0.81414 0.76814 0.48627 0.96615 0.86557 0.77644 0.17140 0.15382 0.20618 0.51127 0.24930 0.50911 0.22897 0.51744 0.21348 0.52018 0.22923 0.51403 0.25095 0.51060 0.24381 0.51284 0.22563 0.51608 0.23253 0.52101 0.24009 0.52434 0.19921 0.51841 0.24424 0.52210 0.22930 -0.2714 -1.0677 -0.8735 1.4059 -121.5906 -94.6739 -108.7716 14.2466 3.8478 -0.0052 -13.2453 13.6715 -0.4262 14.2466 3.8478 -0.0052 -138.5720 18.5873 0.5905 -27.3445 -17.7993 -26.2414 -35.5222 4.8141 -6.3915 -4.7774 -7224.8397 -1037.6163 -181.8619 515.9553 69.1845 168.0823 10.3194 -18.9605 3.1769 -1323.8494 -1259.9415 -209.0597 -7.7788 11.0267 41.2159 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 0 229.6201999999999 AuxInfo=1/0/N:11,16,14,13,10,17,9,3,15,6,8,5,12,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s7;s6;s1s9;s10s12;s8;s2s8;s14;s2s16;s3;s3;s9;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.242309 0.000000 5.441249 5.046731 0.000000 6.471178 3.813177 1.532920 0.000000 4.089605 6.178786 1.514930 2.393556 0.000000 6.074435 4.515652 2.394654 1.389987 2.366532 0.000000 4.619531 5.910282 2.389290 2.331111 1.427542 1.475927 0.000000 7.893787 2.472139 2.617916 1.470613 3.804496 2.579943 3.773202 0.000000 2.794576 7.541725 2.647328 3.779769 1.403438 3.701446 2.467234 5.150648 0.000000 4.113404 7.114853 3.733539 3.714783 2.464423 2.625240 1.414174 5.120790 2.869036 0.000000 7.145223 4.467181 3.875403 2.618508 3.798863 1.508657 2.610175 3.264992 5.047375 3.201257 0.000000 1.827328 8.489319 3.872776 4.724588 2.405297 4.249272 2.792262 6.175684 1.413487 2.438009 5.335756 0.000000 2.792260 8.331908 4.316525 4.727131 2.822015 3.864333 2.438810 6.190233 2.480084 1.414808 4.606839 1.410951 0.000000 8.488402 2.834346 3.072975 2.526560 4.499801 3.807485 4.806002 1.426629 5.701527 6.199365 4.594848 6.892062 7.125864 0.000000 8.930974 1.361917 3.887559 2.544001 4.892837 3.170596 4.557678 1.430453 6.271777 5.759966 3.256276 7.161378 6.973070 2.423407 0.000000 9.888789 2.440011 4.460788 3.811338 5.893996 5.003411 6.129206 2.456776 7.098379 7.505330 5.539966 8.292395 8.492030 1.408720 2.762197 0.000000 10.655126 1.366665 5.254864 4.278460 6.578412 5.250242 6.556463 2.808119 7.879677 7.861439 5.445179 8.968817 8.986519 2.431285 2.334655 1.414186 0.000000 5.714344 5.383638 1.108890 2.201435 2.175701 3.144060 3.141185 2.960534 3.012960 4.412239 4.548173 4.297383 4.879713 2.952558 4.368475 4.321496 5.342312 0.000000 5.729865 5.132092 1.107753 2.197069 2.192079 3.171584 3.172489 2.924021 3.023876 4.449782 4.603568 4.319487 4.912717 3.219920 4.083289 4.481230 5.275519 1.775252 0.000000 2.921182 7.997075 2.971878 4.356558 2.190960 4.556515 3.470080 5.588063 1.094155 3.962985 5.980291 2.183920 3.465203 5.904407 6.804812 7.266686 8.180393 3.096452 3.092475 0.000000 4.967219 7.261996 4.581276 4.246899 3.465448 2.948830 2.193072 5.528310 3.964156 1.095167 2.974329 3.429743 2.174979 6.720893 5.941258 7.944057 8.137248 5.276963 5.317191 5.058027 0.000000 6.980877 5.453152 4.471145 3.412864 4.105203 2.158897 2.778363 4.197640 5.191804 2.940493 1.105711 5.238485 4.318224 5.435337 4.290049 6.418090 6.382533 5.041031 5.322336 6.195014 2.460878 0.000000 7.448225 4.647441 4.447625 3.230919 4.304025 2.175824 3.089997 3.792970 5.486750 3.485820 1.107916 5.677880 4.862941 5.204692 3.491337 6.061894 5.790250 5.278239 4.986839 6.436926 3.114917 1.777643 0.000000 8.090734 3.737704 4.271874 2.826818 4.518168 2.178143 3.505036 2.973848 5.844181 4.235850 1.102225 6.271599 5.625666 4.211613 2.711686 4.949130 4.712573 4.795130 4.985148 6.698189 4.023832 1.785480 1.784777 0.000000 2.905453 9.278737 5.409544 5.760418 3.915463 4.793812 3.438461 7.211240 3.460314 2.187404 5.327101 2.173860 1.093784 8.186349 7.919065 9.542045 9.990733 5.956490 5.991228 4.352258 2.516108 4.886084 5.493528 6.369275 0.000000 7.992477 3.929768 2.763267 2.758864 4.212888 4.078487 4.792710 2.191312 5.247975 6.181208 5.097299 6.519042 6.934150 1.095496 3.430067 2.172364 3.426895 2.291431 2.928542 5.297085 6.837060 5.823172 5.800844 4.856775 8.011458 0.000000 8.811647 2.078819 4.214010 2.788649 4.933976 2.953170 4.340243 2.195753 6.303227 5.371582 2.695242 7.018813 6.652765 3.428408 1.094731 3.854529 3.301936 4.886765 4.438693 6.962650 5.399983 3.764084 2.637362 2.269178 7.518481 4.358147 0.000000 10.481264 3.419829 5.130430 4.706387 6.605636 5.952760 6.985686 3.455809 7.712832 8.375592 6.561630 8.970943 9.283084 2.183668 3.856249 1.094666 2.180108 4.803933 5.091510 7.754492 8.873886 7.395198 7.129703 5.968928 10.348315 2.516212 4.947728 0.000000 11.744185 2.093430 6.332464 5.372957 7.671313 6.315179 7.642310 3.903007 8.964685 8.933814 6.409321 10.063396 10.075180 3.435932 3.308819 2.193309 1.095641 6.380439 6.308238 9.238550 9.173317 7.330099 6.705175 5.606526 11.072969 4.349345 4.166533 2.533218 0.000000 1.3257703 0.1759688 0.1574786 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7506 LenP2D= 24935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.43D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1092.38025746094 -1092.46070818010 -0.080450719156 -1092.60384798328 -0.143139803186 -1092.61406651008 -0.010218526794 -1092.64187586781 -0.027809357735 -1092.64260921377 -0.000733345953 -1092.64264853798 -0.000039324217 -1092.64266900266 -0.000020464679 -1092.64267066006 -0.000001657399 -1092.64270827788 -0.000037617816 -1092.64270849285 -0.000000214969 -1092.64270840050 0.000000092344 -1092.64270871718 -0.000000316674 -1092.64270872814 -0.000000010969 -1092.64270872901 -0.000000000870 -1092.64270872909 -0.000000000073 -1092.64270872907 0.000000000018 -1092.64270873 17 1.089310530764e+03 -4.887267533291e+03 1.542970654208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06791085e-01 -4.20054719e-01 -3.43642909e-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 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.041849696 -0.019435055 0.002298694 -0.005364322 0.005847480 0.002777040 0.003728352 0.012344417 -0.006167736 -0.033242031 -0.024156004 0.004193790 0.003507835 -0.012205491 0.002999622 0.020312657 0.014613023 0.000125255 -0.011789223 0.007867745 -0.000021496 0.032547075 0.002028984 -0.003353301 -0.002043438 -0.010572543 0.001610370 0.007053275 0.008621445 -0.001140476 -0.002860384 0.003154162 -0.009678369 -0.024622670 0.019489453 -0.002537381 0.010794679 0.006337227 -0.000934171 -0.001077801 -0.019971611 -0.007267437 -0.016381709 0.021070635 0.013085767 0.001406101 -0.011690147 -0.004294996 -0.023412537 0.007856914 0.002745642 -0.003910957 -0.009064645 -0.001949432 -0.004089560 -0.007018105 0.003995920 0.002698335 -0.006453728 0.000843310 -0.000195717 0.006871063 -0.000823248 0.007050621 0.003343803 -0.001302652 -0.001430806 0.005389813 0.005820597 -0.007731570 0.000299519 0.000942502 0.005753187 0.000449383 -0.000095569 0.006359495 -0.003135274 -0.001422795 0.007286838 0.004121390 0.001548121 -0.004026997 -0.005237515 -0.001915286 -0.008168424 -0.000766338 -0.000082287 0.041849696 0.011009982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.65897649794 -1092.65900778648 -0.000031288537 -1092.65900770006 0.000000086418 -1092.65900795302 -0.000000252955 -1092.65900802355 -0.000000070527 -1092.65900802625 -0.000000002704 -1092.65900802646 -0.000000000210 -1092.65900802649 -0.000000000034 -1092.65900802652 -0.000000000025 -1092.65900803 9 1.088125585005e+03 -4.843821360947e+03 1.521925163062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 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 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 -100.703052 -14.004358 -9.969826 -9.940780 -9.940478 -9.936240 -9.929696 -9.928493 -9.928381 -9.925554 -9.924300 -9.924100 -9.923411 -9.922557 -9.922141 -9.921390 -9.903962 -9.182079 -7.007772 -6.994152 -6.993809 -0.869147 -0.823432 -0.794947 -0.754427 -0.732828 -0.712403 -0.703325 -0.671613 -0.651115 -0.613526 -0.588746 -0.575990 -0.551298 -0.526224 -0.505043 -0.470478 -0.454201 -0.448482 -0.436402 -0.418749 -0.413047 -0.408356 -0.396332 -0.390313 -0.378878 -0.370989 -0.363399 -0.361380 -0.353709 -0.346829 -0.334456 -0.332017 -0.318667 -0.308171 -0.295624 -0.275952 -0.269171 -0.258294 -0.241305 -0.237943 -0.206506 -0.192142 -0.088002 -0.064921 -0.052795 -0.037891 -0.015852 0.004385 0.073665 0.076056 0.080665 0.092921 0.099128 0.102629 0.119153 0.122940 0.129025 0.133112 0.143537 0.147040 0.153163 0.157092 0.166344 0.171700 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22.687086 22.711840 22.728358 22.770712 22.812151 31.521835 217.720943 137.016887 22.046426 15.956707 15.953977 15.955724 15.953716 15.954384 15.954326 15.953010 15.954041 15.953782 15.954866 15.955026 15.955207 15.952088 15.954926 15.955602 21.398090 20.479157 20.497473 20.497502 1.825760 1.571977 2.034355 1.947312 1.840118 1.524243 1.711211 1.594698 1.838128 1.515757 1.612668 1.552036 1.545291 1.668504 1.270613 1.150759 1.271062 1.414404 1.515845 1.215653 1.239986 1.270398 1.352097 1.363277 0.964267 1.344340 1.311579 1.197821 1.399755 1.142523 1.629496 1.476716 1.476957 1.482195 1.541454 1.356751 2.370336 1.273578 1.534779 1.170493 1.842157 1.448530 1.478262 1.564754 1.395493 1.574338 2.655646 1.585953 1.525583 1.162741 1.354839 1.419785 1.480469 1.116163 1.147482 1.253011 1.162153 1.205542 1.217308 1.297380 0.990928 1.314951 1.363340 1.181749 1.274739 1.532156 1.552628 1.074413 1.384217 1.503900 1.561146 1.154567 1.401117 1.344774 1.555056 1.315272 1.352151 1.443974 1.278345 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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 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.011940 0.014512 -0.687007 0.201714 0.319870 0.089554 0.194435 0.327150 -0.397599 -0.417422 -0.828297 -0.181270 -0.215968 -0.324448 -0.511972 -0.204680 -0.382481 0.239428 0.261923 0.269083 0.250587 0.235019 0.245590 0.261526 0.251385 0.238902 0.276456 0.237346 0.248604 0.00000 -9.93624 -9.92970 -9.92849 -9.92838 -9.92555 -9.92430 -9.92410 -9.92341 -9.92256 -9.92214 -9.92139 -9.90396 -9.18208 -7.00777 -6.99415 -6.99381 -0.86915 -0.82343 -0.79495 -0.75443 -0.73283 -0.71240 -0.70332 -0.67161 -0.65112 -0.61353 -0.58875 -0.57599 -0.55130 -0.52622 -0.50504 -0.47048 -0.45420 -0.44848 -0.43640 -0.41875 -0.41305 -0.40836 -0.39633 -0.39031 -0.37888 -0.37099 -0.36340 -0.36138 -0.35371 -0.34683 -0.33446 -0.33202 -0.31867 -0.30817 -0.29562 -0.27595 -0.26917 -0.25829 -0.24131 -0.23794 -0.20651 -0.19214 -0.08800 -0.06492 -0.05279 -0.03789 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70305 -14.00436 -9.96983 -9.94078 -9.94048 -9.93624 -9.92970 -9.92849 -9.92838 -9.92555 -9.92430 -9.92410 -9.92341 -9.92256 -9.92214 -9.92139 -9.90396 -9.18208 -7.00777 -6.99415 -6.99381 -0.86915 -0.82343 -0.79495 -0.75443 -0.73283 -0.71240 -0.70332 -0.67161 -0.65112 -0.61353 -0.58875 -0.57599 -0.55130 -0.52622 -0.50504 -0.47048 -0.45420 -0.44848 -0.43640 -0.41875 -0.41305 -0.40836 -0.39633 -0.39031 -0.37888 -0.37099 -0.36340 -0.36138 -0.35371 -0.34683 -0.33446 -0.33202 -0.31867 -0.30817 -0.29562 -0.27595 -0.26917 -0.25829 -0.24131 -0.23794 -0.20651 -0.19214 -0.08800 -0.06492 -0.05279 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 0.74383 1.22402 0.97460 1.01030 1.08746 0.92811 1.78579 1.79941 1.80237 0.22864 0.22759 0.22795 0.70725 0.88057 0.91189 0.64402 0.89985 0.98220 1.15980 0.83029 0.89248 0.75019 1.00037 1.04612 0.86472 -0.00371 0.18541 0.27343 1.17421 0.81410 0.72071 0.69578 0.86216 0.91015 0.92778 0.17379 0.16559 0.24612 1.17436 0.81381 0.74545 0.48411 0.89886 0.89252 0.79385 -0.10406 -0.11531 0.22058 1.17438 0.81377 0.75465 0.41490 0.90989 0.91226 0.76423 -0.08451 -0.16557 0.20257 1.17441 0.81377 0.75118 0.43895 0.89567 0.91003 0.76434 0.01508 -0.06811 0.20702 1.17436 0.81376 0.75369 0.46666 0.91753 0.91151 0.77910 -0.06120 -0.16901 0.22070 1.17435 0.81382 0.75252 0.47403 0.91573 0.89617 0.79369 -0.11987 -0.12917 0.13791 1.17433 0.81400 0.74623 0.56596 0.90317 0.94487 0.78585 0.01406 0.22288 0.23078 1.17436 0.81402 0.74971 0.55735 0.90912 0.94160 0.76764 0.04359 0.19395 0.25153 1.17416 0.81429 0.72041 0.73411 0.93920 0.87836 0.92332 0.24673 0.16561 0.22007 1.17451 0.81397 0.75108 0.63673 0.77982 0.91489 0.83238 -0.02977 -0.02291 0.25171 1.17438 0.81409 0.75246 0.52295 0.94149 0.89850 0.77572 0.12651 -0.01392 0.23172 1.17440 0.81400 0.75491 0.54647 0.93140 0.90364 0.77159 0.01606 0.16057 0.22780 1.17441 0.81398 0.76039 0.56909 0.87240 0.91882 0.79227 0.14535 0.21573 0.22228 1.17440 0.81411 0.75506 0.51865 0.92251 0.91182 0.77948 -0.01508 0.11843 0.22029 1.17443 0.81419 0.76794 0.50471 0.95594 0.85276 0.77022 0.15995 0.14873 0.20824 0.50486 0.25732 0.50420 0.23973 0.51189 0.21892 0.51506 0.23782 0.50910 0.25896 0.50561 0.25516 0.50928 0.23237 0.51163 0.23391 0.51665 0.25126 0.51884 0.21702 0.51371 0.25663 0.51613 0.23933 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 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.065856 0.000896 -0.690388 0.195827 0.303436 0.097650 0.192911 0.290819 -0.402132 -0.402869 -0.816283 -0.102418 -0.223899 -0.300849 -0.484709 -0.199663 -0.357091 0.237824 0.256069 0.269191 0.247128 0.231942 0.239234 0.258344 0.254458 0.232094 0.264134 0.229658 0.244543 0.00000 -2.65073191e-01 -3.64979926e-01 -4.10487698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6737 -0.9277 -1.0434 1.5502 -123.3449 -94.5092 -110.1311 15.4418 3.8743 0.1945 -14.0165 14.8192 -0.8027 15.4418 3.8743 0.1945 -167.5093 18.7782 -5.0758 -28.1724 -13.1544 -29.4097 -36.8008 4.8835 -7.7683 -3.7129 -7597.8093 -1057.4611 -189.8268 565.0183 63.4673 171.4412 13.9710 -29.0239 5.1997 -1380.2657 -1329.5146 -216.3522 -5.7632 9.1082 42.0117 0 -1092.659008 5.25E-9 1.592E-5 -10.4209156,11.0177017,-0.596786,11.4805646,2.8804267,0.1445894 C01 [X(C15H12Cl1N1)] -0.2650732 -0.3649799 -0.4104877 @ 0.000012250 -0.000003242 0.000001362 0.000009361 -0.000012690 -0.000010408 0.000001230 0.000028636 -0.000068150 0.000031269 -0.000009339 0.000026350 -0.000025082 0.000001742 0.000021867 0.000021822 0.000005437 -0.000014333 0.000002711 -0.000004205 0.000000151 -0.000050259 -0.000013633 0.000000883 0.000026919 -0.000007744 -0.000001735 -0.000018725 -0.000005834 -0.000007154 -0.000011344 -0.000003420 0.000018086 -0.000049652 0.000020170 -0.000000295 0.000030112 -0.000007471 0.000005141 0.000010642 0.000028118 -0.000001704 0.000014903 -0.000011466 -0.000013356 -0.000005575 0.000002032 0.000000623 0.000014618 -0.000007687 0.000012836 0.000000431 -0.000013814 0.000029267 0.000004128 0.000011090 0.000017920 -0.000001169 0.000012042 0.000001010 -0.000005572 -0.000004034 0.000000871 -0.000010346 -0.000000516 -0.000001508 -0.000002155 -0.000002507 -0.000014004 0.000001827 -0.000006130 -0.000001611 -0.000009804 -0.000000387 -0.000000681 0.000000587 0.000000621 0.000001800 0.000000925 0.000000911 -0.000003850 0.000001708 0.000005590 0.000004821 0.000004239 -0.000002271 -0.000004200 229.6201999999999 AuxInfo=1/0/N:11,16,14,13,10,17,9,3,15,6,8,5,12,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s7;s6;s1s9;s10s12;s8;s2s8;s14;s2s16;s3;s3;s9;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000159647 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.6201999999999 0 1 AuxInfo=1/0/N:11,16,14,13,10,17,9,3,15,6,8,5,12,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s7;s6;s1s9;s10s12;s8;s2s8;s14;s2s16;s3;s3;s9;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29610.inp" -scrdir="/scratch/" chk=000159647-Freq.chk nprocshared=8 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 000159647 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000100 0.000030 0.009995 0.003039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.281701e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.1115902352 202 468 202 63 63 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 29 29 29 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 0 229.6201999999999 AuxInfo=1/0/N:11,16,14,13,10,17,9,3,15,6,8,5,12,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s7;s6;s1s9;s10s12;s8;s2s8;s14;s2s16;s3;s3;s9;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.242309 0.000000 5.441249 5.046731 0.000000 6.471178 3.813177 1.532920 0.000000 4.089605 6.178787 1.514931 2.393556 0.000000 6.074435 4.515651 2.394653 1.389986 2.366533 0.000000 4.619532 5.910282 2.389290 2.331110 1.427542 1.475927 0.000000 7.893787 2.472139 2.617916 1.470613 3.804496 2.579942 3.773201 0.000000 2.794576 7.541725 2.647328 3.779769 1.403438 3.701446 2.467234 5.150648 0.000000 4.113404 7.114853 3.733539 3.714783 2.464423 2.625240 1.414174 5.120790 2.869036 0.000000 7.145223 4.467180 3.875403 2.618508 3.798863 1.508658 2.610175 3.264991 5.047376 3.201257 0.000000 1.827328 8.489319 3.872776 4.724588 2.405297 4.249273 2.792263 6.175684 1.413487 2.438010 5.335757 0.000000 2.792260 8.331908 4.316525 4.727131 2.822014 3.864333 2.438810 6.190233 2.480084 1.414808 4.606840 1.410952 0.000000 8.488403 2.834346 3.072975 2.526561 4.499802 3.807485 4.806002 1.426630 5.701527 6.199365 4.594848 6.892063 7.125865 0.000000 8.930974 1.361916 3.887559 2.544001 4.892837 3.170596 4.557678 1.430453 6.271777 5.759966 3.256276 7.161378 6.973070 2.423407 0.000000 9.888789 2.440011 4.460788 3.811339 5.893997 5.003411 6.129206 2.456776 7.098379 7.505330 5.539966 8.292395 8.492030 1.408720 2.762197 0.000000 10.655126 1.366665 5.254864 4.278460 6.578412 5.250242 6.556463 2.808120 7.879677 7.861440 5.445178 8.968817 8.986519 2.431285 2.334655 1.414186 0.000000 5.714345 5.383638 1.108890 2.201436 2.175702 3.144060 3.141185 2.960534 3.012961 4.412239 4.548173 4.297384 4.879714 2.952558 4.368474 4.321496 5.342312 0.000000 5.729864 5.132093 1.107753 2.197068 2.192079 3.171584 3.172488 2.924021 3.023876 4.449782 4.603568 4.319486 4.912716 3.219920 4.083289 4.481230 5.275519 1.775251 0.000000 2.921182 7.997075 2.971878 4.356558 2.190960 4.556515 3.470080 5.588062 1.094154 3.962985 5.980291 2.183920 3.465203 5.904407 6.804812 7.266686 8.180394 3.096452 3.092475 0.000000 4.967220 7.261996 4.581276 4.246899 3.465448 2.948831 2.193072 5.528309 3.964156 1.095167 2.974329 3.429744 2.174979 6.720893 5.941258 7.944057 8.137248 5.276964 5.317191 5.058027 0.000000 6.980877 5.453151 4.471144 3.412863 4.105203 2.158897 2.778363 4.197639 5.191804 2.940493 1.105710 5.238485 4.318224 5.435337 4.290049 6.418090 6.382533 5.041032 5.322335 6.195014 2.460878 0.000000 7.448224 4.647441 4.447625 3.230919 4.304024 2.175824 3.089996 3.792969 5.486749 3.485819 1.107915 5.677880 4.862940 5.204692 3.491338 6.061894 5.790249 5.278239 4.986838 6.436926 3.114916 1.777642 0.000000 8.090734 3.737704 4.271874 2.826818 4.518169 2.178143 3.505036 2.973848 5.844181 4.235850 1.102224 6.271600 5.625666 4.211613 2.711687 4.949131 4.712573 4.795131 4.985148 6.698189 4.023832 1.785479 1.784777 0.000000 2.905453 9.278737 5.409544 5.760418 3.915462 4.793812 3.438461 7.211239 3.460314 2.187404 5.327102 2.173860 1.093784 8.186350 7.919065 9.542045 9.990733 5.956491 5.991227 4.352258 2.516108 4.886084 5.493527 6.369275 0.000000 7.992477 3.929769 2.763267 2.758865 4.212889 4.078487 4.792710 2.191313 5.247976 6.181208 5.097300 6.519043 6.934150 1.095496 3.430067 2.172364 3.426896 2.291431 2.928542 5.297086 6.837060 5.823172 5.800844 4.856776 8.011459 0.000000 8.811646 2.078819 4.214010 2.788648 4.933976 2.953170 4.340243 2.195753 6.303227 5.371582 2.695242 7.018813 6.652764 3.428408 1.094731 3.854529 3.301936 4.886764 4.438692 6.962650 5.399983 3.764083 2.637362 2.269178 7.518481 4.358147 0.000000 10.481264 3.419829 5.130430 4.706387 6.605637 5.952760 6.985686 3.455810 7.712832 8.375592 6.561629 8.970943 9.283084 2.183668 3.856248 1.094666 2.180108 4.803933 5.091510 7.754492 8.873886 7.395198 7.129703 5.968928 10.348315 2.516212 4.947728 0.000000 11.744186 2.093431 6.332465 5.372958 7.671313 6.315179 7.642310 3.903008 8.964685 8.933815 6.409321 10.063396 10.075180 3.435933 3.308819 2.193309 1.095641 6.380439 6.308239 9.238550 9.173317 7.330099 6.705175 5.606526 11.072969 4.349345 4.166533 2.533218 0.000000 C15H12ClN 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 0 229.6201999999999 AuxInfo=1/0/N:11,16,14,13,10,17,9,3,15,6,8,5,12,7,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:29ClN2CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s7;s6;s1s9;s10s12;s8;s2s8;s14;s2s16;s3;s3;s9;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3257703 0.1759688 0.1574786 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= 8515 NPrTT= 43170 LenC2= 7506 LenP2D= 24935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.43D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1092.43007229416 -1092.49801006198 -0.067937767818 -1092.62560386919 -0.127593807213 -1092.63207216131 -0.006468292118 -1092.65801805808 -0.025945896766 -1092.65892222824 -0.000904170163 -1092.65896413829 -0.000041910051 -1092.65898239842 -0.000018260132 -1092.65898434188 -0.000001943454 -1092.65900556040 -0.000021218527 -1092.65900572616 -0.000000165755 -1092.65900565842 0.000000067737 -1092.65900596131 -0.000000302893 -1092.65900597636 -0.000000015047 -1092.65900597735 -0.000000000987 -1092.65900597742 -0.000000000070 -1092.65900597741 0.000000000007 -1092.65900598 17 1.088125764965e+03 -4.843821818848e+03 1.521925457671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 2818572288 MDV= 2608231353 LenX= 2608231353 LenY= 2608190108 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 1.00D+03 2.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 1.48D+02 2.44D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.21D+00 1.50D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 1.13D-03 4.06D-03. 68 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.70D-07 2.69D-05. 13 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 2.17D-11 3.94D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 4.45D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.315 16.954 172.931 -1.544 5.606 81.218 621.777 52.425 377.026 -9.200 20.249 136.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362S Fri Sep 1 16:45:40 2017 -100.70304 -14.00436 -9.96982 -9.94078 -9.94048 -9.93624 -9.92969 -9.92849 -9.92838 -9.92555 -9.92430 -9.92410 -9.92341 -9.92256 -9.92214 -9.92139 -9.90396 -9.18207 -7.00776 -6.99414 -6.99380 -0.86915 -0.82343 -0.79494 -0.75442 -0.73283 -0.71240 -0.70332 -0.67161 -0.65111 -0.61352 -0.58874 -0.57599 -0.55130 -0.52622 -0.50504 -0.47048 -0.45420 -0.44848 -0.43640 -0.41875 -0.41305 -0.40835 -0.39633 -0.39031 -0.37888 -0.37099 -0.36340 -0.36138 -0.35371 -0.34683 -0.33445 -0.33202 -0.31867 -0.30817 -0.29562 -0.27595 -0.26917 -0.25829 -0.24130 -0.23794 -0.20650 -0.19214 -0.08800 -0.06492 -0.05279 -0.03789 -0.01585 0.00439 0.07367 0.07606 0.08067 0.09292 0.09913 0.10263 0.11915 0.12294 0.12903 0.13312 0.14354 0.14704 0.15316 0.15709 0.16635 0.17170 0.17817 0.19260 0.19853 0.20530 0.22420 0.22868 0.23087 0.23764 0.24436 0.25853 0.26194 0.26907 0.27464 0.28039 0.29422 0.29628 0.30556 0.31774 0.31913 0.32918 0.33783 0.33880 0.34036 0.35233 0.35908 0.36126 0.37131 0.37602 0.38604 0.38989 0.39331 0.39783 0.40534 0.40888 0.41496 0.42208 0.42715 0.43286 0.44036 0.45213 0.46952 0.48408 0.49125 0.49951 0.50939 0.52501 0.53712 0.54256 0.56215 0.57487 0.57789 0.60040 0.61006 0.62864 0.63676 0.64326 0.65502 0.66721 0.66961 0.68996 0.69576 0.74587 0.75689 0.78301 0.79399 0.81042 0.85284 0.87834 0.89648 0.89995 0.90570 0.92221 0.93684 0.95848 0.96224 0.98149 0.99758 1.00958 1.05925 1.08220 1.09767 1.11518 1.12491 1.14792 1.16801 1.18476 1.19965 1.23345 1.24596 1.27623 1.30869 1.34578 1.36275 1.40204 1.43313 1.50427 5.87564 5.90791 5.91035 8.81722 22.27655 22.41364 22.47574 22.52560 22.56862 22.57854 22.60068 22.61730 22.64273 22.66056 22.68709 22.71184 22.72836 22.77071 22.81216 31.52184 217.72096 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 Cl N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.065836 0.000876 -0.690366 0.195886 0.303479 0.097617 0.192925 0.290830 -0.402129 -0.402910 -0.816286 -0.102409 -0.223916 -0.300880 -0.484705 -0.199672 -0.357081 0.237821 0.256066 0.269186 0.247118 0.231933 0.239227 0.258348 0.254453 0.232094 0.264137 0.229658 0.244537 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 N C C C C C C C C C C C C C C C -0.065836 0.000876 -0.196479 0.195886 0.303479 0.097617 0.192925 0.290830 -0.132944 -0.155792 -0.086778 -0.102409 0.030537 -0.068787 -0.220568 0.029986 -0.112545 0.00000 -2.51122087e-01 -3.72984469e-01 -4.11943553e-01 3.38315043e+02 1.69535233e+01 1.72930705e+02 -1.54385225e+00 5.60640216e+00 8.12182773e+01 -0.0012 0.0003 0.0019 1.9533 3.4065 7.9211 39.5687 50.4345 85.1103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5623 50.4315 85.1093 99.6164 154.1144 171.5349 205.3716 231.6393 248.3308 251.3691 288.6151 304.7953 372.8192 397.9819 401.3575 424.7104 469.9170 519.9196 542.5112 576.2400 602.9290 607.1816 617.8867 679.7641 717.9603 721.5739 732.3911 795.4871 813.0411 823.2129 869.2736 871.5742 917.9884 931.9316 942.8636 950.9742 967.3171 983.3008 1004.1330 1036.4398 1040.1554 1056.0723 1069.0746 1079.6002 1118.7692 1128.6408 1139.4331 1185.6801 1202.3981 1210.0945 1257.1949 1291.0911 1304.5034 1330.4298 1359.0574 1387.0061 1399.4085 1406.4116 1415.2838 1421.6232 1456.3103 1461.3321 1471.7664 1481.9743 1535.7155 1576.4431 1582.8962 1603.0386 1609.3449 2972.1574 2977.7239 3024.2918 3046.9548 3091.2820 3131.5301 3140.9189 3141.0855 3146.8397 3156.6438 3166.0604 3171.6970 5.4677 4.1929 5.7116 4.9536 2.3965 2.2556 2.7958 3.1654 4.2206 3.5782 2.4742 4.6162 4.4379 6.6366 3.2691 2.9420 3.7063 3.4989 3.8099 5.7836 3.4611 6.4686 5.1068 6.8639 3.2739 2.4482 3.5980 3.8745 1.7463 1.4334 1.4529 4.6262 1.3331 1.6603 1.6879 1.4629 3.2289 1.4008 3.6816 1.8918 1.7805 2.6272 2.9929 2.1888 1.3686 1.5335 1.4855 1.9399 1.6346 1.4487 1.6486 2.3977 8.5733 1.7483 2.0114 5.0516 1.3045 2.2166 1.5135 2.1443 2.1195 2.1968 1.2005 1.1663 4.7155 6.5904 6.8207 7.7714 7.4231 1.0395 1.0613 1.0977 1.0954 1.0976 1.0862 1.0896 1.0917 1.0912 1.0932 1.1003 1.0959 0.0050 0.0063 0.0244 0.0290 0.0335 0.0391 0.0695 0.1001 0.1534 0.1332 0.1214 0.2527 0.3634 0.6193 0.3103 0.3127 0.4822 0.5573 0.6607 1.1315 0.7413 1.4051 1.1487 1.8687 0.9943 0.7510 1.1371 1.4446 0.6801 0.5723 0.6468 2.0705 0.6619 0.8496 0.8841 0.7795 1.7801 0.7980 2.1871 1.1973 1.1350 1.7263 2.0154 1.5031 1.0093 1.1509 1.1363 1.6068 1.3924 1.2499 1.5352 2.3548 8.5958 1.8233 2.1889 5.7258 1.5052 2.5832 1.7861 2.5533 2.6484 2.7640 1.5321 1.5091 6.5524 9.6498 10.0690 11.7662 11.3274 5.4102 5.5446 5.9153 5.9917 6.1798 6.2760 6.3330 6.3461 6.3664 6.4178 6.4984 6.4952 2.4152 0.2942 0.7260 0.1456 0.3900 0.2420 0.6580 2.6677 4.4000 4.0626 1.5962 3.7540 2.3541 14.7151 2.5845 6.8172 0.0301 1.1236 3.7931 0.2390 4.0227 7.1455 5.0220 0.5247 23.2734 20.9182 0.0578 2.6008 23.7151 53.0856 15.8985 37.4755 2.2448 7.2957 1.7128 1.0552 5.3107 0.5264 5.9233 3.0145 2.5857 4.4712 30.2556 5.2258 1.6569 6.1406 5.6668 36.9420 1.9565 5.4891 0.8201 2.0889 3.0939 6.2757 3.9636 13.7598 23.6882 10.0472 21.8656 34.1813 38.3995 5.6683 28.8357 15.3262 4.1000 4.3591 41.2675 12.6020 4.5999 21.1222 10.9289 6.9082 19.1129 14.6522 0.4054 5.8749 26.7146 17.1221 1.8355 27.8899 6.5479 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.15 0.07 -0.06 0.30 0.00 -0.02 -0.09 0.00 -0.02 -0.10 0.00 -0.01 -0.08 0.00 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