Gaussian 09 GINC-KIMIK2065 CBGUSER 000213765 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.49009999999987 0 1 AuxInfo=1/0/N:10,6,8,7,15,13,16,14,12,11,9,3,2,1,5,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s6;s4s5s8;s4;s5;s1s11;s11;s2s13;s12;s3s14s15;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16978.inp" -scrdir="/scratch/" chk=000213765.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213765 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 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 10 10 10 11 11 12 13 13 14 15 15 12 14 16 7 9 10 9 11 7 8 17 18 19 20 9 21 22 23 24 25 12 13 15 14 26 16 16 27 1.7173 1.7159 1.7123 1.4958 1.4092 1.4769 1.3085 1.4067 1.5447 1.5389 1.1042 1.1033 1.1106 1.1085 1.5201 1.1084 1.1053 1.1017 1.1096 1.1018 1.4166 1.4128 1.3944 1.3918 1.092 1.4019 1.3969 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 7 7 7 8 8 17 4 4 4 6 6 19 6 6 6 9 9 21 4 4 5 4 4 4 23 23 24 5 5 12 1 1 11 11 11 14 2 2 13 12 12 16 3 3 14 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 11 8 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 5 8 8 23 24 25 24 25 25 12 13 13 11 15 15 14 26 26 13 16 16 16 27 27 14 15 15 110.6187 117.4571 120.9288 125.0492 106.2656 110.9471 111.094 110.9164 111.2582 106.4341 105.6768 107.9411 112.1483 111.778 111.6972 107.5915 105.8652 111.5119 111.9971 110.5916 110.7842 106.1736 121.2124 108.9448 129.8428 109.3825 109.2071 113.3281 107.8641 109.3535 107.552 122.9413 118.3375 118.3686 119.4533 118.7242 121.8164 119.6671 119.5346 120.7888 119.3593 119.548 121.0923 118.8376 120.6849 120.4775 120.1457 119.6393 120.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 11 11 9 9 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 21 21 22 22 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 2 2 13 13 12 12 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 19 20 6 19 20 5 8 5 8 23 24 25 23 24 25 4 8 12 13 4 19 20 4 19 20 4 19 20 9 21 22 9 21 22 9 21 22 4 5 4 5 4 5 1 15 1 15 14 26 14 26 16 27 16 27 2 16 2 16 3 15 3 15 3 14 3 14 -14.4458 -134.1757 107.4794 -158.9704 81.2997 -37.0452 -162.7885 17.2939 -19.6831 160.3993 -56.1048 -173.9395 66.1918 163.1832 45.3484 -74.5203 -168.9521 10.9465 67.1762 -119.76 5.8656 123.0373 -116.3494 -114.7915 2.3802 122.9935 127.0211 -115.8072 4.8061 3.7662 -116.5669 124.6082 124.4431 4.11 -114.7149 -117.2839 122.383 3.5581 -12.835 167.2568 108.0962 -71.812 -134.4605 45.6313 -6.5093 172.5886 -179.5711 -0.4732 -173.2101 5.6753 0.1758 179.0612 179.7584 -0.179 0.6542 -179.2832 -179.8657 -0.0762 1.2632 -178.9473 -0.0491 -179.9511 -179.8382 0.2597 179.5586 -0.5389 -0.5039 179.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 41407 LenC2= 7329 LenP2D= 23258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.87D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00154 0.00339 0.00637 0.00787 0.01758 0.01889 0.01973 0.02057 0.02099 0.02108 0.02126 0.02144 0.02148 0.02542 0.03043 0.03698 0.04679 0.05116 0.05313 0.05707 0.05902 0.06925 0.07285 0.07368 0.07565 0.08130 0.08317 0.09698 0.11027 0.15256 0.15566 0.15922 0.16038 0.16091 0.19721 0.21622 0.22857 0.23516 0.23694 0.24426 0.24631 0.24997 0.25037 0.25794 0.26273 0.26874 0.27509 0.27918 0.29476 0.30597 0.31042 0.32515 0.32662 0.32746 0.32942 0.33037 0.33210 0.33433 0.33474 0.33489 0.33820 0.34252 0.34434 0.34561 0.34829 0.40612 0.41954 0.44026 0.45259 0.45504 0.45941 0.46815 0.50495 0.65785 RFO step: Lambda=-9.83251562D-09. 1 2 0.00075882 0.00000054 0.00000361 0.00000360 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 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 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 3.45264 3.42784 3.42264 2.78955 2.60979 2.76075 2.48453 2.64063 2.93541 2.93287 2.08535 2.08245 2.08944 2.09936 2.89802 2.08057 2.09184 2.09071 2.08177 2.09400 2.70058 2.69813 2.65580 2.65364 2.06519 2.66765 2.66376 2.06513 1.97921 2.13623 2.16140 2.17708 1.81844 1.91565 1.95572 1.91687 1.96907 1.88744 1.80342 1.92791 1.93203 1.96477 1.95446 1.88147 1.81687 1.97247 1.95467 1.94447 1.89582 1.87891 2.12876 1.88917 2.26325 1.93348 1.88339 1.94256 1.90787 1.89473 1.90139 2.17702 2.07758 2.02398 2.08936 2.05083 2.14275 2.12551 2.05911 2.09853 2.06657 2.11220 2.10442 2.08664 2.10244 2.09411 2.12853 2.07167 2.08295 -0.31038 -2.41571 1.78486 2.94780 0.84247 -1.24014 -3.03677 0.04281 -0.01370 3.06588 -1.06912 3.12613 1.04077 2.20135 0.11342 -1.97195 -3.03665 0.18149 1.18883 -2.06014 0.43847 2.51854 -1.64135 -1.61324 0.46682 2.59013 2.57265 -1.63047 0.49284 -0.41822 -2.53073 1.62669 1.63265 -0.47987 -2.60563 -2.54359 1.62708 -0.49868 0.24473 -2.96523 2.37585 -0.83411 -1.84059 1.23264 -0.07079 3.04599 -3.10798 0.00880 -3.05999 0.07278 -0.01651 3.11626 3.12174 -0.01829 0.00444 -3.13559 -3.13231 0.01112 0.01831 -3.12145 -0.00451 -3.13681 3.13520 0.00290 3.14013 -0.01045 -0.00302 3.12959 0.00002 -0.00001 -0.00001 0.00001 -0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00010 -0.00013 0.00003 0.00023 0.00020 0.00005 -0.00012 0.00006 -0.00014 -0.00005 0.00017 -0.00005 -0.00005 -0.00004 0.00003 -0.00004 0.00018 -0.00011 0.00012 -0.00015 0.00002 -0.00005 -0.00004 0.00008 -0.00006 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00014 -0.00010 -0.00004 0.00003 -0.00004 0.00001 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00081 0.00079 0.00092 0.00081 0.00080 0.00092 0.00039 0.00017 0.00037 0.00016 -0.00045 -0.00048 -0.00049 -0.00045 -0.00048 -0.00049 0.00037 0.00063 -0.00094 -0.00100 -0.00143 -0.00141 -0.00148 -0.00163 -0.00162 -0.00168 -0.00153 -0.00152 -0.00158 0.00153 0.00166 0.00172 0.00172 0.00185 0.00191 0.00162 0.00175 0.00181 -0.00108 -0.00131 -0.00118 -0.00142 -0.00132 -0.00156 0.00025 0.00006 0.00031 0.00012 -0.00008 -0.00004 -0.00012 -0.00009 -0.00021 -0.00020 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00009 0.00004 0.00008 -0.00004 -0.00008 -0.00005 -0.00009 0.00009 -0.00004 -0.00007 0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00004 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00009 0.00004 0.00008 0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00012 0.00008 0.00010 -0.00030 -0.00035 -0.00032 -0.00004 -0.00010 0.00040 0.00033 0.00107 0.00103 0.00111 0.00059 0.00056 0.00064 0.00018 0.00026 -0.00043 -0.00023 -0.00009 -0.00006 -0.00007 -0.00013 -0.00010 -0.00011 -0.00009 -0.00005 -0.00006 0.00003 -0.00003 -0.00003 0.00007 0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00004 -0.00003 0.00009 0.00002 0.00007 0.00000 0.00020 0.00015 0.00001 -0.00005 -0.00015 -0.00011 0.00003 0.00007 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 0.00003 -0.00001 0.00002 0.00009 -0.00002 -0.00001 -0.00001 -0.00009 0.00002 0.00001 -0.00012 0.00006 0.00007 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00007 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00015 -0.00010 0.00000 0.00023 0.00023 0.00007 -0.00012 0.00008 -0.00014 -0.00010 0.00018 -0.00004 -0.00008 -0.00002 0.00002 -0.00005 0.00021 -0.00009 0.00010 -0.00013 -0.00004 -0.00005 -0.00004 0.00008 -0.00006 -0.00002 -0.00007 0.00000 0.00010 0.00001 -0.00002 0.00019 -0.00010 -0.00007 0.00004 -0.00007 0.00002 0.00005 -0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00093 0.00087 0.00102 0.00051 0.00045 0.00060 0.00035 0.00007 0.00077 0.00049 0.00062 0.00055 0.00062 0.00014 0.00008 0.00015 0.00055 0.00089 -0.00137 -0.00124 -0.00152 -0.00147 -0.00155 -0.00177 -0.00172 -0.00179 -0.00161 -0.00156 -0.00164 0.00156 0.00163 0.00168 0.00180 0.00187 0.00193 0.00164 0.00171 0.00176 -0.00104 -0.00135 -0.00109 -0.00140 -0.00125 -0.00156 0.00045 0.00020 0.00032 0.00007 -0.00023 -0.00015 -0.00009 -0.00001 -0.00025 -0.00022 -0.00001 0.00002 0.00003 0.00004 -0.00005 -0.00004 0.00003 0.00005 0.00002 0.00003 -0.00003 -0.00005 -0.00006 -0.00007 3.45274 3.42782 3.42263 2.78954 2.60970 2.76076 2.48453 2.64051 2.93547 2.93293 2.08534 2.08245 2.08947 2.09934 2.89801 2.08057 2.09182 2.09070 2.08176 2.09400 2.70060 2.69819 2.65580 2.65360 2.06519 2.66766 2.66374 2.06513 1.97936 2.13613 2.16139 2.17731 1.81867 1.91571 1.95560 1.91695 1.96893 1.88734 1.80360 1.92787 1.93195 1.96475 1.95448 1.88141 1.81708 1.97237 1.95477 1.94435 1.89579 1.87887 2.12871 1.88925 2.26319 1.93345 1.88332 1.94256 1.90797 1.89474 1.90137 2.17721 2.07748 2.02391 2.08939 2.05076 2.14277 2.12556 2.05903 2.09857 2.06659 2.11219 2.10441 2.08666 2.10242 2.09410 2.12853 2.07169 2.08293 -0.30945 -2.41484 1.78588 2.94831 0.84292 -1.23955 -3.03642 0.04288 -0.01293 3.06637 -1.06850 3.12668 1.04139 2.20150 0.11350 -1.97180 -3.03610 0.18238 1.18745 -2.06137 0.43695 2.51706 -1.64289 -1.61501 0.46510 2.58833 2.57104 -1.63203 0.49120 -0.41666 -2.52910 1.62837 1.63445 -0.47800 -2.60371 -2.54195 1.62879 -0.49692 0.24369 -2.96657 2.37476 -0.83551 -1.84184 1.23109 -0.07034 3.04620 -3.10766 0.00888 -3.06022 0.07263 -0.01660 3.11625 3.12149 -0.01851 0.00443 -3.13557 -3.13228 0.01116 0.01825 -3.12149 -0.00448 -3.13677 3.13522 0.00293 3.14010 -0.01049 -0.00308 3.12951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003132 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.473204e-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 1 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 10 10 10 11 11 12 13 13 14 15 15 12 14 16 7 9 10 9 11 7 8 17 18 19 20 9 21 22 23 24 25 12 13 15 14 26 16 16 27 1.8271 1.8139 1.8112 1.4762 1.381 1.4609 1.3148 1.3974 1.5533 1.552 1.1035 1.102 1.1057 1.1109 1.5336 1.101 1.107 1.1064 1.1016 1.1081 1.4291 1.4278 1.4054 1.4042 1.0929 1.4117 1.4096 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 9 7 7 7 8 8 17 4 4 4 6 6 19 6 6 6 9 9 21 4 4 5 4 4 4 23 23 24 5 5 12 1 1 11 11 11 14 2 2 13 12 12 16 3 3 14 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 11 8 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 5 8 8 23 24 25 24 25 25 12 13 13 11 15 15 14 26 26 13 16 16 16 27 27 14 15 15 113.4006 122.3969 123.8388 124.7374 104.1891 109.7584 112.0547 109.8288 112.8195 108.1423 103.3283 110.4611 110.6971 112.5729 111.9826 107.8001 104.0992 113.014 111.9941 111.41 108.6227 107.6539 121.9687 108.2414 129.6745 110.7801 107.9103 111.3003 109.313 108.56 108.9419 124.734 119.0365 115.9655 119.7113 117.5037 122.7706 121.7827 117.9783 120.2371 118.4056 121.0202 120.5742 119.5555 120.4609 119.9836 121.9558 118.6979 119.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 11 11 9 9 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 21 21 22 22 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 2 2 13 13 12 12 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 19 20 6 19 20 5 8 5 8 23 24 25 23 24 25 4 8 12 13 4 19 20 4 19 20 4 19 20 9 21 22 9 21 22 9 21 22 4 5 4 5 4 5 1 15 1 15 14 26 14 26 16 27 16 27 2 16 2 16 3 15 3 15 3 14 3 -17.7833 -138.4101 102.2652 168.8965 48.2697 -71.055 -173.9939 2.4528 -0.7848 175.662 -61.256 179.1142 59.6315 126.1283 6.4985 -112.9842 -173.9875 10.3985 68.1147 -118.0372 25.1226 144.3015 -94.0421 -92.4319 26.747 148.4034 147.4022 -93.4189 28.2374 -23.962 -145.0003 93.2024 93.5439 -27.4943 -149.2917 -145.7367 93.225 -28.5724 14.0219 -169.895 136.126 -47.7908 -105.4579 70.6252 -4.0559 174.5225 -178.0741 0.5044 -175.3243 4.1701 -0.9458 178.5486 178.8623 -1.0481 0.2542 -179.6561 -179.468 0.637 1.0488 -178.8462 -0.2584 -179.7261 179.6338 0.1661 179.9162 -0.5986 -0.173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.49009999999987 AuxInfo=1/0/N:10,6,8,7,15,13,16,14,12,11,9,3,2,1,5,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s6;s4s5s8;s4;s5;s1s11;s11;s2s13;s12;s3s14s15;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208059 0.000000 5.365997 3.108027 0.000000 4.162250 7.347453 8.181952 0.000000 3.046056 5.103199 5.927866 2.368428 0.000000 4.689665 7.889002 8.500676 2.423227 3.718209 0.000000 5.083018 8.299706 9.150212 1.495755 3.610923 1.544702 0.000000 3.445183 6.508929 6.970163 2.384853 2.563512 1.538853 2.466934 0.000000 3.239714 6.115421 6.838365 1.409247 1.308534 2.440823 2.389108 1.520071 0.000000 5.093845 7.627932 8.774531 1.476877 2.879170 3.781170 2.540781 3.766843 2.511293 0.000000 2.710781 4.001717 4.527406 3.688761 1.406713 4.536851 4.791638 3.098206 2.409417 4.281076 0.000000 1.717268 4.490864 3.980855 4.433733 2.480528 5.028625 5.468397 3.535898 3.185780 5.201643 1.416644 0.000000 4.012180 2.687560 4.003257 4.698866 2.421060 5.465242 5.737175 4.076993 3.466737 5.081302 1.412797 2.429981 0.000000 4.492250 1.715873 2.703379 6.003405 3.693056 6.581329 7.011450 5.115297 4.709555 6.437403 2.424773 2.775031 1.391778 0.000000 2.682373 3.999757 2.692396 5.813042 3.752243 6.239795 6.807420 4.715301 4.525312 6.544746 2.456459 1.394431 2.823686 2.426472 0.000000 3.977842 2.698544 1.712273 6.476563 4.216415 6.920501 7.478052 5.386561 5.142933 7.070051 2.815160 2.403091 2.432617 1.401912 1.396909 0.000000 4.812315 8.680403 8.971378 3.142538 4.496732 1.104232 2.196597 2.191045 3.228602 4.531846 5.220039 5.455099 6.264415 7.289308 6.623082 7.450833 0.000000 5.581002 8.030819 8.869789 3.228372 4.361732 1.103347 2.197785 2.194687 3.180737 4.422561 5.092334 5.701809 5.802467 6.889653 6.820419 7.342801 1.768072 0.000000 5.426810 9.267745 9.926479 2.119929 4.394032 2.211893 1.110588 3.257074 3.201017 2.959628 5.587443 6.100728 6.650535 7.903111 7.459803 8.260769 2.351903 2.930569 0.000000 6.049946 8.562233 9.742257 2.171657 4.158404 2.209256 1.108457 3.206916 3.068370 2.712145 5.372737 6.236260 6.116779 7.437398 7.548667 8.069968 2.966485 2.353178 1.790584 0.000000 2.747236 6.730479 6.680609 3.052390 2.998022 2.201711 3.206978 1.108400 2.173546 4.465673 3.231097 3.194883 4.368090 5.207493 4.293769 5.182776 2.340682 2.959238 3.736954 4.108586 0.000000 3.949421 5.868517 6.517212 3.223360 2.862049 2.205439 3.265912 1.105311 2.173644 4.452184 3.053417 3.605941 3.699912 4.633224 4.578809 5.012464 2.916666 2.353764 4.179369 3.751675 1.769965 0.000000 5.734775 8.713542 9.764681 2.115385 3.888472 4.222754 2.777605 4.494433 3.396337 1.101693 5.282678 6.080786 6.154453 7.495312 7.445772 8.063183 4.801464 4.894029 2.791297 2.902371 5.110465 5.293020 0.000000 4.736276 7.174099 8.230063 2.119094 2.593383 4.524593 3.469062 4.171464 2.713738 1.109582 3.890565 4.762764 4.676854 5.968460 6.047798 6.558744 5.244139 5.242998 3.860693 3.773772 4.724383 4.821997 1.787422 0.000000 5.855285 7.470455 8.989722 2.164196 3.227260 4.097879 2.911329 4.136767 2.964518 1.101760 4.569646 5.693241 5.095090 6.481335 6.972271 7.303774 4.997661 4.489528 3.524039 2.674540 5.009327 4.600805 1.797804 1.783924 0.000000 4.879981 2.847238 4.867965 4.673315 2.636806 5.544771 5.662228 4.336993 3.612366 4.846250 2.170159 3.422204 1.092032 2.164611 3.915594 3.424553 6.469355 5.754471 6.644166 5.847557 4.867007 3.905785 5.943139 4.516565 4.631894 0.000000 2.834549 4.865122 2.850856 6.528347 4.641344 6.839298 7.473475 5.359685 5.296265 7.327763 3.446657 2.166589 3.916517 3.419751 1.092851 2.166628 7.070641 7.472344 8.023930 8.299067 4.744243 5.301741 8.155478 6.821226 7.852370 5.008383 0.000000 0.7370151 0.1940648 0.1705375 -9.98493 -9.96465 -9.96274 -9.96073 -9.95496 -9.94463 -9.92773 -9.92470 -9.91622 -9.91588 -9.91570 -9.19272 -9.18970 -9.18921 -7.01797 -7.01521 -7.01469 -7.00467 -7.00393 -7.00147 -7.00108 -7.00079 -7.00026 -0.90047 -0.86098 -0.84169 -0.81369 -0.79955 -0.75224 -0.73484 -0.69003 -0.66314 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22405 0.97444 1.00946 1.08741 0.92431 1.79679 1.79078 1.80155 0.22714 0.22784 0.22745 0.85481 0.77634 0.90773 0.79651 0.68273 0.93980 0.74381 1.22404 0.97441 1.00973 1.08959 0.91783 1.79655 1.79088 1.80158 0.22722 0.22785 0.22754 0.85143 0.77772 0.90748 0.78661 0.67982 0.93962 0.74381 1.22405 0.97438 1.00975 1.08951 0.91660 1.78312 1.80359 1.80234 0.22828 0.22683 0.22747 0.68102 0.93933 0.91725 0.51655 0.93021 0.95198 1.15932 0.83096 0.83037 0.72628 0.93713 1.16438 0.93674 0.07826 0.41021 0.07207 1.15947 0.83063 0.85451 0.74532 0.91823 0.98330 1.09986 -0.10661 0.30715 0.30048 1.17425 0.81427 0.72370 0.62075 0.84637 0.93707 0.89150 0.06340 0.24668 0.13897 1.17435 0.81423 0.73431 0.62481 0.88101 0.94400 0.79878 0.12345 0.22886 0.05718 1.17422 0.81419 0.72503 0.63821 0.89422 0.94443 0.85555 0.11776 0.24353 0.10034 1.17452 0.81415 0.77838 0.32111 0.85021 0.75720 0.90422 -0.07908 0.17618 0.14684 1.17425 0.81441 0.73444 0.70088 0.95011 0.93718 0.80213 0.20463 0.20823 0.11574 1.17435 0.81398 0.76298 0.33162 0.86636 0.91252 0.81240 -0.08241 -0.22420 0.14763 1.17430 0.81388 0.74224 0.67654 0.90112 0.84033 0.87537 0.09807 0.01046 0.25722 1.17432 0.81402 0.74925 0.52462 0.89820 0.92800 0.81274 0.02922 0.22114 0.22509 1.17432 0.81392 0.74665 0.60760 0.91161 0.84288 0.86046 0.01146 -0.08882 0.21779 1.17433 0.81403 0.74969 0.49436 0.90370 0.92678 0.80637 -0.01319 0.13170 0.20992 1.17428 0.81396 0.74211 0.62786 0.80521 0.93776 0.88221 -0.04076 -0.02070 0.22039 0.51500 0.24333 0.51504 0.24960 0.51462 0.25039 0.51494 0.26629 0.50594 0.22860 0.50948 0.24263 0.51296 0.26125 0.50333 0.22549 0.51206 0.26133 0.50925 0.21214 0.50855 0.21662 -5.4156 0.7748 2.1110 5.8640 -108.8931 -114.0042 -111.7373 -7.1023 -1.0428 -0.7351 2.6518 -2.4594 -0.1924 -7.1023 -1.0428 -0.7351 -274.2188 6.7504 20.8530 -55.4681 -3.6077 13.6056 -71.9161 2.5514 8.0606 0.9625 -6085.6946 -1240.8288 -724.8131 -188.5480 323.9576 -145.1310 125.9515 297.9293 140.9007 -1222.9597 -1116.9148 -326.1332 39.1563 97.8563 -42.3189 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 0 266.49009999999987 AuxInfo=1/0/N:10,6,8,7,15,13,16,14,12,11,9,3,2,1,5,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s6;s4s5s8;s4;s5;s1s11;s11;s2s13;s12;s3s14s15;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434621 0.000000 5.528455 3.305102 0.000000 4.317103 7.369593 8.311179 0.000000 3.162805 5.196692 6.078702 2.357660 0.000000 4.465461 8.085072 8.558331 2.376798 3.722511 0.000000 5.096168 8.400503 9.262171 1.476165 3.630239 1.553350 0.000000 3.588568 6.556109 7.064671 2.363265 2.579705 1.552006 2.450206 0.000000 3.372355 6.187125 6.973197 1.381044 1.314755 2.433135 2.388656 1.533567 0.000000 5.082656 7.780374 8.943335 1.460924 2.892385 3.783407 2.573764 3.777840 2.507712 0.000000 2.822878 4.123954 4.685213 3.666771 1.397360 4.513013 4.787541 3.097421 2.403104 4.283321 0.000000 1.827060 4.608212 4.091331 4.479133 2.504096 4.904601 5.461699 3.566723 3.219758 5.197030 1.429087 0.000000 4.122838 2.772315 4.129559 4.672024 2.434734 5.557751 5.779104 4.071557 3.472246 5.155057 1.427787 2.422310 0.000000 4.620850 1.813935 2.824816 6.000699 3.731235 6.651529 7.052736 5.114305 4.733177 6.523833 2.474369 2.794660 1.404245 0.000000 2.772155 4.119615 2.778357 5.858144 3.785868 6.123392 6.801633 4.731919 4.559549 6.561975 2.488297 1.405388 2.816784 2.435167 0.000000 4.095477 2.814667 1.811185 6.510664 4.267987 6.904552 7.504765 5.400076 5.184227 7.138186 2.874335 2.432373 2.445670 1.411657 1.409600 0.000000 4.132661 8.644490 8.737669 2.899375 4.158025 1.103518 2.188516 2.188238 2.961481 4.199326 4.864977 4.970290 6.067549 7.081094 6.171374 7.135035 0.000000 5.374458 8.575462 9.116556 3.301910 4.623597 1.101986 2.216479 2.224792 3.358218 4.667296 5.316224 5.718563 6.220245 7.253752 6.836579 7.534355 1.785899 0.000000 5.511847 9.374285 10.094702 2.131368 4.404404 2.225760 1.105686 3.370859 3.233783 2.809245 5.603419 6.155818 6.691662 7.964489 7.524423 8.337949 2.398668 2.815939 0.000000 6.043354 8.588577 9.778570 2.138322 4.174851 2.222382 1.110932 3.010736 3.014860 2.966460 5.333058 6.182020 6.117532 7.418119 7.479540 8.027453 3.073842 2.434979 1.791008 0.000000 2.885997 6.416595 6.422756 3.211808 2.894945 2.226429 3.373389 1.100989 2.190137 4.565488 2.979560 3.001692 4.039611 4.851313 4.037188 4.858933 2.406781 2.825189 4.144112 4.052587 0.000000 4.408502 6.144907 6.990155 2.988919 2.975488 2.218309 3.000679 1.106954 2.159022 4.318312 3.319527 3.986091 3.929725 4.924180 4.981781 5.387172 3.072961 2.446441 4.044867 3.185282 1.782338 0.000000 5.331058 8.725647 9.657554 2.122544 3.708638 4.142643 2.894136 4.414372 3.265334 1.106356 5.054765 5.770877 6.055909 7.383077 7.153805 7.869587 4.316549 5.051164 2.693440 3.430218 5.107671 5.110704 0.000000 4.759056 7.062938 8.245658 2.082723 2.415440 4.429696 3.460683 4.060275 2.573655 1.101623 3.713000 4.667151 4.499885 5.831907 5.966549 6.467060 4.813710 5.375500 3.804388 3.891464 4.703555 4.570660 1.801047 0.000000 6.095586 8.084345 9.593385 2.130325 3.588329 4.271876 2.892033 4.343545 3.199466 1.108096 4.962532 6.034905 5.617605 7.017512 7.362105 7.792665 4.860808 4.978603 3.159176 2.862449 5.266199 4.663496 1.797869 1.798319 0.000000 4.987396 2.891893 4.995316 4.611774 2.632444 5.718121 5.721921 4.321883 3.600858 4.941094 2.167245 3.412741 1.092854 2.170681 3.909499 3.436015 6.378492 6.323329 6.671198 5.881518 4.548115 4.023461 5.938306 4.301281 5.197612 0.000000 2.884194 4.987073 2.897507 6.588380 4.673534 6.659028 7.450678 5.379021 5.332530 7.326016 3.473320 2.174064 3.909563 3.427679 1.092820 2.172763 6.546289 7.359674 8.090398 8.209619 4.536869 5.723719 7.810380 6.764860 8.197770 5.002222 0.000000 0.7011104 0.1897251 0.1651049 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= 196 196 196 197 197 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 41407 LenC2= 7296 LenP2D= 23086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.54D-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= 196 196 196 196 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1914.18453242464 -1914.19693386178 -0.012401437136 -1914.31952358377 -0.122589721986 -1913.93178775530 0.387735828467 -1914.41832038009 -0.486532624790 -1914.44773392399 -0.029413543906 -1914.45044034026 -0.002706416263 -1914.45060806850 -0.000167728242 -1914.45063600881 -0.000027940308 -1914.45064128286 -0.000005274055 -1914.45081682015 -0.000175537293 -1914.45081713583 -0.000000315677 -1914.45081687267 0.000000263160 -1914.45081728540 -0.000000412726 -1914.45081731713 -0.000000031734 -1914.45081731890 -0.000000001769 -1914.45081731905 -0.000000000149 -1914.45081731905 -0.000000000001 -1914.45081731906 -0.000000000008 -1914.45081732 19 1.908648847107e+03 -7.326502758632e+03 2.101443180129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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. -2.13067786e+00 3.04847391e-01 8.30549103e-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 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.027243460 -0.041190355 0.008853301 0.026163149 0.039915819 -0.010537093 0.049392636 -0.008821126 0.005957109 0.006440882 0.024198260 0.007462300 0.001778794 0.000725772 -0.001695175 -0.004876771 -0.001057533 0.010289734 -0.006893233 -0.011481438 -0.006579682 0.008426288 -0.002326865 0.006076375 -0.010271542 -0.006779885 -0.007384459 0.005631585 -0.016386516 -0.005313872 -0.016458036 0.007122157 -0.003658663 0.018119969 0.025763067 -0.005593618 -0.003265985 -0.001114374 -0.000779318 -0.017728617 -0.019211449 0.005958153 0.001543258 -0.002909897 0.001018849 -0.028820936 -0.000013019 -0.002098870 0.000025965 0.000533439 -0.001092655 -0.000479566 0.000276006 -0.001051330 0.000304125 0.003711845 0.000938795 0.001714057 0.000891539 -0.003264477 -0.000363244 0.001842422 -0.002894521 0.000816350 -0.000145406 -0.002849891 -0.001853774 0.000303018 0.000639681 -0.001581234 0.001675068 0.004772243 0.000004835 0.004950720 0.002875948 -0.000780342 -0.000504880 -0.000295597 0.000254847 0.000033613 0.000246730 0.049392636 0.012275031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1914.47266090361 -1914.47267110763 -0.000010204019 -1914.47267062991 0.000000477718 -1914.47267118611 -0.000000556203 -1914.47267119831 -0.000000012198 -1914.47267120129 -0.000000002979 -1914.47267120159 -0.000000000301 -1914.47267120158 0.000000000012 -1914.47267120165 -0.000000000070 -1914.47267120 9 1.907945285406e+03 -7.279914694642e+03 2.078539020547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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 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 -100.709117 -100.707249 -100.706402 -14.040497 -13.987767 -9.990471 -9.976754 -9.974516 -9.971476 -9.964345 -9.952066 -9.933005 -9.931907 -9.922594 -9.921359 -9.920579 -9.188039 -9.186155 -9.185339 -7.013780 -7.012314 -7.011446 -7.000162 -6.999687 -6.998007 -6.997586 -6.997292 -6.996731 -0.910408 -0.851576 -0.824588 -0.792483 -0.776001 -0.745827 -0.739447 -0.693734 -0.668179 -0.645499 -0.639367 -0.575214 -0.564527 -0.550838 -0.500470 -0.482404 -0.464796 -0.453083 -0.444517 -0.426825 -0.410180 -0.402146 -0.394580 -0.389977 -0.380662 -0.374985 -0.371982 -0.359834 -0.348017 -0.347177 -0.334128 -0.328260 -0.321576 -0.299747 -0.286643 -0.280643 -0.279684 -0.273128 -0.261842 -0.249258 -0.223091 -0.200380 -0.186504 -0.056079 -0.048611 -0.047166 -0.018952 -0.015298 0.023046 0.062434 0.065863 0.077492 0.086971 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22.504563 22.518045 22.555869 22.573144 22.595853 22.639184 22.649149 22.669179 22.765823 31.497549 31.586327 217.621225 217.761171 217.821085 137.016885 137.016885 137.016875 22.046109 22.045268 15.957952 15.956053 15.955953 15.955539 15.955951 15.958732 15.954061 15.957494 15.953809 15.957899 15.956085 21.398292 21.398266 21.398218 20.479303 20.478738 20.478745 20.497436 20.497760 20.497920 20.498046 20.497754 20.498059 1.819364 1.836262 2.059044 2.506929 2.787385 2.429353 1.473622 1.903138 2.106184 1.732691 1.816547 1.571971 1.469903 1.796386 1.743951 1.414847 1.056334 1.394539 1.578232 1.617974 1.488109 1.044625 1.919751 1.445262 1.072448 1.148783 1.383614 1.957171 1.665865 1.316597 1.308077 1.307209 1.605280 1.843783 1.655320 2.008968 2.105039 2.392469 2.538613 1.940698 1.807419 1.825852 1.796949 1.511066 1.797275 2.627287 2.268546 2.454981 2.913881 1.345193 1.133283 1.434352 1.698753 1.137600 1.235588 1.195832 1.525742 1.374844 1.364078 1.548393 1.029225 1.312632 1.336265 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57.395365 57.383495 80.071847 80.069093 561.828442 561.983143 562.046850 1.907945285406D+03 PT5490.500S 2017-11-21T11:37:10.000+01:00 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 Cl Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H 0.007068 0.026285 0.033951 -0.145721 -0.092343 -0.456947 -0.380987 -0.507476 0.156271 -0.642005 0.484771 -0.389531 -0.376597 -0.097856 -0.197696 -0.142319 0.241668 0.235364 0.234987 0.218765 0.265458 0.247885 0.225783 0.271179 0.226608 0.278603 0.274832 0.00000 -9.99047 -9.97675 -9.97452 -9.97148 -9.96435 -9.95207 -9.93300 -9.93191 -9.92259 -9.92136 -9.92058 -9.18804 -9.18616 -9.18534 -7.01378 -7.01231 -7.01145 -7.00016 -6.99969 -6.99801 -6.99759 -6.99729 -6.99673 -0.91041 -0.85158 -0.82459 -0.79248 -0.77600 -0.74583 -0.73945 -0.69373 -0.66818 -0.64550 -0.63937 -0.57521 -0.56453 -0.55084 -0.50047 -0.48240 -0.46480 -0.45308 -0.44452 -0.42683 -0.41018 -0.40215 -0.39458 -0.38998 -0.38066 -0.37498 -0.37198 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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|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 -100.70912 -100.70725 -100.70640 -14.04050 -13.98777 -9.99047 -9.97675 -9.97452 -9.97148 -9.96435 -9.95207 -9.93300 -9.93191 -9.92259 -9.92136 -9.92058 -9.18804 -9.18616 -9.18534 -7.01378 -7.01231 -7.01145 -7.00016 -6.99969 -6.99801 -6.99759 -6.99729 -6.99673 -0.91041 -0.85158 -0.82459 -0.79248 -0.77600 -0.74583 -0.73945 -0.69373 -0.66818 -0.64550 -0.63937 -0.57521 -0.56453 -0.55084 -0.50047 -0.48240 -0.46480 -0.45308 -0.44452 -0.42683 -0.41018 -0.40215 -0.39458 -0.38998 -0.38066 -0.37498 -0.37198 -0.35983 -0.34802 -0.34718 -0.33413 -0.32826 -0.32158 -0.29975 -0.28664 -0.28064 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0.27413 -0.10578 -1.57902 -2.61692 3.32554 0.63723 0.09986 -0.00015 -0.03337 0.00081 0.03877 -0.02966 -0.01519 -0.07105 0.07716 0.05936 -0.07645 -0.30290 -0.20052 -0.08880 -0.06871 0.01233 -0.02153 0.01807 0.05392 -0.19114 -0.00755 0.02672 0.00787 0.04184 0.12625 -0.01322 -0.04322 -0.06380 -0.04021 -0.01356 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97472 1.01000 1.08778 0.92974 1.79595 1.78997 1.80155 0.22775 0.22842 0.22783 0.83750 0.75943 0.90330 0.82763 0.72358 0.96001 0.74384 1.22401 0.97475 1.01003 1.09168 0.92243 1.79583 1.79010 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0.81621 0.00168 0.22972 0.23023 1.17445 0.81395 0.74246 0.65481 0.88385 0.81733 0.84642 -0.00127 -0.07976 0.20314 1.17435 0.81405 0.75198 0.50533 0.89474 0.92429 0.80700 -0.02526 0.14114 0.21268 1.17441 0.81400 0.73677 0.67955 0.76806 0.91800 0.87239 -0.02092 -0.04251 0.20730 0.51384 0.24447 0.51351 0.25434 0.51514 0.25577 0.51373 0.26145 0.50983 0.22162 0.50853 0.24675 0.51074 0.26042 0.50346 0.21349 0.51024 0.26702 0.50805 0.21340 0.50692 0.21443 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 Cl Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H -0.053001 -0.020935 -0.014262 -0.151891 -0.106802 -0.448347 -0.366735 -0.503419 0.184789 -0.638403 0.436757 -0.326973 -0.360924 -0.055387 -0.200286 -0.107051 0.241689 0.232156 0.229093 0.224820 0.268550 0.244714 0.228841 0.283047 0.222747 0.278556 0.278656 0.00000 -2.54964963e+00 2.77651511e-01 8.12289972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4806 0.7057 2.0646 6.8380 -109.2319 -115.0705 -112.3429 -6.4187 -0.5617 -0.2123 2.9832 -2.8554 -0.1278 -6.4187 -0.5617 -0.2123 -303.0110 10.4870 19.4615 -59.2894 -6.7517 13.9983 -74.5147 4.9712 7.3133 -1.2428 -6266.7716 -1290.3823 -750.6600 -147.8541 332.5175 -106.2329 147.2075 297.8148 165.7965 -1253.6211 -1151.5684 -338.8880 51.8272 101.7236 -36.4311 0 -1914.4726712 3.926E-9 1.108E-5 2.2179215,-2.122903,-0.0950185,-4.7721114,-0.4176408,-0.157817 C01 [X(C11H11Cl3N2)] -2.5496496 0.2776515 0.81229 @ -0.000009971 -0.000017788 0.000003417 -0.000005342 -0.000004633 -0.000002120 -0.000012583 0.000007961 -0.000006547 0.000030369 0.000012835 0.000004484 0.000016098 0.000032672 0.000012530 -0.000002265 0.000013185 -0.000003673 -0.000000621 -0.000015030 0.000013730 0.000001427 -0.000005370 0.000001740 -0.000021283 -0.000020191 -0.000009735 -0.000013221 -0.000013755 -0.000013440 -0.000032126 -0.000022015 -0.000011283 0.000020923 0.000026522 0.000001576 0.000018086 -0.000002619 -0.000005801 -0.000005774 0.000016545 -0.000006637 -0.000006405 0.000009577 -0.000004089 0.000020754 -0.000006201 0.000001621 0.000000153 -0.000001475 0.000009730 0.000002719 0.000000773 0.000003594 -0.000004226 -0.000002960 0.000000573 -0.000000268 -0.000005015 0.000000904 0.000001361 -0.000000418 -0.000000757 0.000004077 -0.000000781 -0.000000147 -0.000001270 -0.000001033 0.000005912 0.000002953 0.000000090 0.000006544 -0.000000799 -0.000002848 0.000001313 -0.000005343 0.000000616 -0.000002715 0.000002577 0.000001354 -0.000000726 266.49009999999987 AuxInfo=1/0/N:10,6,8,7,15,13,16,14,12,11,9,3,2,1,5,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s6;s4s5s8;s4;s5;s1s11;s11;s2s13;s12;s3s14s15;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000213765 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.49009999999987 0 1 AuxInfo=1/0/N:10,6,8,7,15,13,16,14,12,11,9,3,2,1,5,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s6;s4s5s8;s4;s5;s1s11;s11;s2s13;s12;s3s14s15;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23340.inp" -scrdir="/scratch/" chk=000213765-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213765 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 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000191 0.000048 0.046581 0.017331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.105970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.9576868219 206 464 206 71 71 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 27 27 27 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 0 266.49009999999987 AuxInfo=1/0/N:10,6,8,7,15,13,16,14,12,11,9,3,2,1,5,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s6;s4s5s8;s4;s5;s1s11;s11;s2s13;s12;s3s14s15;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434621 0.000000 5.528455 3.305102 0.000000 4.317104 7.369594 8.311179 0.000000 3.162805 5.196692 6.078701 2.357661 0.000000 4.465461 8.085072 8.558330 2.376798 3.722510 0.000000 5.096169 8.400504 9.262171 1.476165 3.630240 1.553350 0.000000 3.588569 6.556109 7.064671 2.363265 2.579704 1.552007 2.450207 0.000000 3.372356 6.187126 6.973197 1.381044 1.314755 2.433134 2.388656 1.533567 0.000000 5.082657 7.780375 8.943335 1.460925 2.892385 3.783407 2.573764 3.777841 2.507712 0.000000 2.822879 4.123954 4.685213 3.666772 1.397360 4.513012 4.787541 3.097421 2.403104 4.283321 0.000000 1.827061 4.608212 4.091331 4.479134 2.504096 4.904601 5.461699 3.566722 3.219759 5.197031 1.429087 0.000000 4.122839 2.772315 4.129558 4.672025 2.434734 5.557751 5.779105 4.071557 3.472247 5.155058 1.427787 2.422310 0.000000 4.620850 1.813936 2.824816 6.000700 3.731235 6.651529 7.052737 5.114304 4.733178 6.523833 2.474369 2.794659 1.404245 0.000000 2.772155 4.119615 2.778357 5.858143 3.785868 6.123391 6.801633 4.731918 4.559549 6.561975 2.488297 1.405387 2.816783 2.435166 0.000000 4.095477 2.814667 1.811185 6.510664 4.267987 6.904551 7.504765 5.400076 5.184227 7.138186 2.874335 2.432372 2.445669 1.411656 1.409600 0.000000 4.132661 8.644491 8.737668 2.899375 4.158025 1.103518 2.188516 2.188239 2.961481 4.199327 4.864978 4.970290 6.067549 7.081094 6.171373 7.135035 0.000000 5.374459 8.575463 9.116556 3.301910 4.623597 1.101986 2.216479 2.224793 3.358218 4.667297 5.316225 5.718564 6.220245 7.253752 6.836579 7.534355 1.785899 0.000000 5.511847 9.374285 10.094701 2.131367 4.404404 2.225759 1.105685 3.370859 3.233783 2.809245 5.603419 6.155818 6.691661 7.964489 7.524422 8.337948 2.398667 2.815938 0.000000 6.043354 8.588577 9.778569 2.138321 4.174851 2.222382 1.110932 3.010735 3.014860 2.966460 5.333058 6.182020 6.117532 7.418119 7.479539 8.027453 3.073842 2.434979 1.791008 0.000000 2.885997 6.416596 6.422756 3.211808 2.894945 2.226428 3.373389 1.100989 2.190137 4.565488 2.979560 3.001692 4.039611 4.851313 4.037187 4.858932 2.406781 2.825190 4.144111 4.052587 0.000000 4.408502 6.144907 6.990154 2.988919 2.975487 2.218309 3.000680 1.106954 2.159021 4.318312 3.319527 3.986090 3.929724 4.924179 4.981780 5.387171 3.072961 2.446442 4.044867 3.185282 1.782338 0.000000 5.331059 8.725648 9.657554 2.122545 3.708638 4.142643 2.894137 4.414373 3.265335 1.106357 5.054766 5.770878 6.055910 7.383078 7.153805 7.869588 4.316549 5.051164 2.693440 3.430218 5.107672 5.110705 0.000000 4.759057 7.062939 8.245658 2.082723 2.415440 4.429696 3.460684 4.060275 2.573656 1.101623 3.713000 4.667151 4.499886 5.831907 5.966549 6.467060 4.813711 5.375500 3.804388 3.891464 4.703556 4.570660 1.801048 0.000000 6.095587 8.084345 9.593385 2.130325 3.588329 4.271876 2.892033 4.343544 3.199466 1.108096 4.962531 6.034906 5.617605 7.017513 7.362105 7.792665 4.860809 4.978603 3.159176 2.862448 5.266199 4.663496 1.797869 1.798319 0.000000 4.987396 2.891893 4.995315 4.611774 2.632444 5.718121 5.721922 4.321883 3.600858 4.941095 2.167244 3.412741 1.092854 2.170681 3.909499 3.436015 6.378493 6.323330 6.671198 5.881518 4.548115 4.023461 5.938307 4.301281 5.197613 0.000000 2.884194 4.987074 2.897508 6.588381 4.673535 6.659027 7.450679 5.379021 5.332530 7.326016 3.473321 2.174063 3.909563 3.427679 1.092821 2.172764 6.546289 7.359675 8.090397 8.209619 4.536869 5.723719 7.810381 6.764860 8.197770 5.002222 0.000000 C11H11Cl3N2 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 0 266.49009999999987 AuxInfo=1/0/N:10,6,8,7,15,13,16,14,12,11,9,3,2,1,5,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2/rA:27ClClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s6;s6;s4s5s8;s4;s5;s1s11;s11;s2s13;s12;s3s14s15;s6;s6;s7;s7;s8;s8;s10;s10;s10;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7011103 0.1897251 0.1651049 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= 41407 LenC2= 7296 LenP2D= 23086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.54D-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= 196 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1914.22334371561 -1914.21469444204 0.008649273568 -1914.33372883715 -0.119034395109 -1914.02366001393 0.310068823221 -1914.44965771849 -0.425997704558 -1914.46950783295 -0.019850114462 -1914.47227818896 -0.002770356011 -1914.47247456281 -0.000196373846 -1914.47249129601 -0.000016733198 -1914.47249595263 -0.000004656626 -1914.47264138036 -0.000145427731 -1914.47264166325 -0.000000282885 -1914.47264141395 0.000000249298 -1914.47264184894 -0.000000434985 -1914.47264187641 -0.000000027471 -1914.47264187761 -0.000000001200 -1914.47264187787 -0.000000000261 -1914.47264187784 0.000000000022 -1914.47264187785 -0.000000000003 -1914.47264188 19 1.907945283437e+03 -7.279914523018e+03 2.078538910881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746157. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.14D-14 1.19D-09 XBig12= 5.32D+02 1.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.14D-14 1.19D-09 XBig12= 8.61D+01 1.62D+00. 81 vectors produced by pass 2 Test12= 1.14D-14 1.19D-09 XBig12= 7.37D-01 1.64D-01. 81 vectors produced by pass 3 Test12= 1.14D-14 1.19D-09 XBig12= 1.96D-03 5.31D-03. 62 vectors produced by pass 4 Test12= 1.14D-14 1.19D-09 XBig12= 3.93D-07 5.42D-05. 9 vectors produced by pass 5 Test12= 1.14D-14 1.19D-09 XBig12= 3.04D-11 4.26D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.19D-09 XBig12= 4.57D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.048 1.695 150.907 -10.404 1.500 96.066 454.152 10.810 288.345 -30.430 0.259 150.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.800S 2017-11-26T03:53:06.000+01:00 -100.70912 -100.70725 -100.70641 -14.04050 -13.98775 -9.99046 -9.97675 -9.97452 -9.97147 -9.96434 -9.95207 -9.93300 -9.93191 -9.92259 -9.92136 -9.92058 -9.18804 -9.18616 -9.18535 -7.01378 -7.01232 -7.01146 -7.00017 -6.99969 -6.99801 -6.99759 -6.99730 -6.99674 -0.91041 -0.85157 -0.82459 -0.79248 -0.77600 -0.74583 -0.73944 -0.69373 -0.66818 -0.64550 -0.63937 -0.57521 -0.56453 -0.55084 -0.50047 -0.48240 -0.46479 -0.45308 -0.44452 -0.42682 -0.41018 -0.40214 -0.39458 -0.38997 -0.38066 -0.37498 -0.37198 -0.35983 -0.34802 -0.34718 -0.33413 -0.32826 -0.32158 -0.29975 -0.28664 -0.28064 -0.27968 -0.27312 -0.26185 -0.24926 -0.22309 -0.20038 -0.18650 -0.05608 -0.04860 -0.04716 -0.01895 -0.01530 0.02304 0.06243 0.06586 0.07749 0.08697 0.10304 0.11178 0.11885 0.13011 0.13050 0.13955 0.15186 0.15940 0.16377 0.17132 0.17459 0.18778 0.19427 0.19924 0.21399 0.21612 0.22216 0.23790 0.25077 0.25781 0.27006 0.28062 0.28639 0.29730 0.30463 0.30874 0.31792 0.32662 0.33509 0.34190 0.35361 0.35913 0.36253 0.37033 0.37220 0.38443 0.38937 0.39497 0.40116 0.40866 0.40936 0.42367 0.44191 0.44827 0.47480 0.48141 0.50624 0.51275 0.52120 0.52930 0.54779 0.55161 0.57354 0.59064 0.59296 0.61856 0.64062 0.65203 0.67924 0.68801 0.68974 0.70075 0.71656 0.72936 0.73794 0.75973 0.79170 0.81003 0.85207 0.85722 0.87562 0.89001 0.90935 0.91474 0.94007 0.94766 0.96313 0.96959 1.00300 1.02417 1.02774 1.05676 1.06594 1.08214 1.09461 1.12564 1.13803 1.15516 1.16638 1.19919 1.20664 1.24002 1.29400 1.36973 1.39313 1.43721 1.51555 5.85439 5.85782 5.88797 5.89296 5.89536 5.90893 5.91957 5.93238 5.95882 8.72874 8.85388 8.90590 22.25710 22.43432 22.50457 22.51805 22.55587 22.57315 22.59586 22.63919 22.64916 22.66919 22.76583 31.49754 31.58634 217.62122 217.76117 217.82108 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 Cl Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H -0.053096 -0.020941 -0.014252 -0.151947 -0.107160 -0.448338 -0.366775 -0.503406 0.185100 -0.638344 0.437139 -0.326908 -0.361058 -0.055367 -0.200405 -0.107068 0.241685 0.232167 0.229092 0.224828 0.268531 0.244691 0.228830 0.283031 0.222740 0.278562 0.278671 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 Cl Cl Cl N N C C C C C C C C C C C -0.053096 -0.020941 -0.014252 -0.151947 -0.107160 0.025513 0.087145 0.009816 0.185100 0.096257 0.437139 -0.326908 -0.082496 -0.055367 0.078266 -0.107068 0.00000 2.60449196e+00 -1.83028580e-01 6.48528980e-01 2.68048037e+02 1.69517866e+00 1.50906961e+02 -1.04036905e+01 1.50027036e+00 9.60663985e+01 -9.3703 -2.4396 -0.0018 -0.0016 -0.0006 2.2617 31.1916 43.4991 47.9400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1347 43.4616 47.9343 84.7006 104.8034 135.0604 146.4081 151.1805 173.0485 177.1842 207.8481 213.9492 225.7566 288.0931 307.7673 339.8428 366.9425 433.9192 457.9798 491.3282 522.3955 562.8387 574.4996 595.9756 620.4538 656.7167 676.5432 711.0516 746.1589 845.6730 847.1491 868.9852 879.2618 905.8509 932.1261 982.0171 1026.0389 1047.0371 1070.4657 1109.9583 1112.1935 1122.8673 1169.5715 1193.3938 1217.2018 1226.3740 1231.9398 1268.5534 1287.4785 1290.7245 1314.4698 1323.5500 1364.9699 1412.4739 1424.4114 1448.6820 1460.6108 1474.7602 1479.8598 1486.8162 1514.7872 1526.5401 1582.6477 1669.3763 2949.3499 2963.7406 3005.9186 3021.7916 3035.5358 3039.3629 3087.7910 3101.4377 3105.2713 3176.0700 3178.2011 4.7999 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