Gaussian 09 GINC-KIMIK2029 CBGUSER 000265043 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.0731999999999 0 1 AuxInfo=1/0/N:13,14,17,18,11,12,9,10,15,16,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s3;s3;s1s9;s2s10;s11s15;s12s16;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21831.inp" -scrdir="/scratch/" chk=000265043.chk nprocshared=4 mem=7GB #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 000265043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 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 1 34.9688527 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 1.0078250 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 15 16 4 13 14 5 6 19 7 9 8 10 8 11 12 15 20 16 21 17 22 18 23 24 25 26 27 28 29 17 18 30 31 1.7276 1.7271 1.488 1.4925 1.4917 1.5311 1.5282 1.1246 1.4297 1.3823 1.4287 1.3828 1.4689 1.3878 1.3879 1.4068 1.0893 1.4061 1.0907 1.4067 1.0883 1.4065 1.088 1.1009 1.1016 1.1033 1.1003 1.1018 1.1033 1.392 1.393 1.09 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 4 4 13 3 3 3 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 15 6 6 16 7 7 17 8 8 18 3 3 3 24 24 25 3 3 3 27 27 28 1 1 9 2 2 10 11 11 15 12 12 16 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 14 14 5 6 19 6 19 19 7 9 9 8 10 10 8 11 11 7 12 12 15 20 20 16 21 21 17 22 22 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 9 17 17 10 18 18 15 30 30 16 31 31 111.528 112.4004 110.7953 117.989 110.6572 108.0063 101.9665 109.0302 108.8443 110.3787 128.9077 120.7055 110.5568 128.3906 121.0462 108.5665 120.9015 130.5318 108.4781 120.722 130.7993 117.269 121.9106 120.8204 117.0323 121.4365 121.5264 118.7631 121.115 120.1219 118.7321 121.1355 120.1323 115.0218 109.4985 108.4499 108.6194 108.0686 106.8737 114.7814 108.7873 109.1697 108.5622 108.1289 107.1476 118.1307 118.868 123.0014 118.2306 118.7724 122.997 119.3589 120.0659 120.5752 119.4672 120.0333 120.4993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 13 13 13 14 14 14 4 4 4 14 14 14 4 4 4 13 13 13 3 3 6 6 19 19 3 3 5 5 19 19 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 1 1 9 9 2 2 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 19 5 6 19 24 25 26 24 25 26 27 28 29 27 28 29 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 15 20 15 20 7 12 7 12 16 21 16 21 6 12 6 12 17 22 17 22 18 23 18 23 1 17 1 17 2 18 2 18 15 30 15 30 16 31 16 31 11 30 11 30 12 31 12 31 74.8943 -168.2782 -49.2321 -50.2333 66.5942 -174.3597 -65.3948 57.2252 173.504 60.6213 -176.7587 -60.4799 64.7881 -173.3816 -56.768 -60.7397 61.0906 177.7042 123.4658 -57.5781 2.0652 -178.9787 -112.9189 66.0373 -128.6543 52.2762 -2.3128 178.6177 112.8077 -66.2618 -1.1356 179.0321 179.8091 -0.0231 -179.0625 0.9682 -0.2006 179.8301 1.7707 -178.475 -179.0806 0.6738 178.4519 -2.3294 -0.5311 178.6875 -0.3899 179.8891 179.4208 -0.3002 0.1794 -179.8281 -179.6114 0.3811 -0.3165 179.7338 179.3757 -0.574 -179.7584 0.2809 0.2112 -179.7495 -179.9425 0.0654 0.8396 -179.1524 -0.1049 179.9433 179.9025 -0.0493 -0.1419 179.9502 179.8083 -0.0996 179.91 -0.1384 -0.1295 179.8221 -179.7163 0.1912 0.2757 -179.8168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50501 LenC2= 9012 LenP2D= 29376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.25D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00479 0.00590 0.00812 0.01175 0.01420 0.01515 0.01569 0.01690 0.01833 0.02059 0.02061 0.02096 0.02099 0.02101 0.02106 0.02140 0.02144 0.02174 0.02177 0.02200 0.02217 0.04649 0.05537 0.06705 0.06810 0.06892 0.07258 0.07364 0.13946 0.15217 0.15754 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16118 0.16129 0.16414 0.18482 0.19543 0.20141 0.22166 0.22504 0.22603 0.23549 0.24429 0.24858 0.24977 0.25043 0.25079 0.26511 0.27636 0.29383 0.31124 0.31717 0.32794 0.33324 0.33343 0.33411 0.33489 0.33548 0.33702 0.33880 0.34592 0.34745 0.34818 0.34847 0.34915 0.35023 0.35105 0.35825 0.36306 0.39094 0.41775 0.41831 0.43687 0.44629 0.45878 0.46072 0.46832 0.47838 0.48077 0.51190 RFO step: Lambda=-8.28204926D-07. 1 2 3 0.00218592 0.00000245 0.00000000 0.00000145 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A53 A54 A55 A56 A57 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 D75 D76 D77 D78 D79 D80 D81 D82 3.45457 3.45356 2.79890 2.78676 2.79127 2.92887 2.89851 2.09843 2.69887 2.65683 2.69077 2.65140 2.79015 2.66644 2.66836 2.67008 2.06518 2.66724 2.06613 2.67437 2.06977 2.67364 2.06968 2.11101 2.08793 2.08931 2.10896 2.08797 2.08488 2.66464 2.66808 2.06666 2.06666 2.01229 2.00826 1.97104 2.07320 1.96652 1.85184 1.76935 1.89449 1.90394 1.92542 2.25321 2.10439 1.93899 2.22447 2.11973 1.89671 2.10615 2.28030 1.89392 2.09840 2.29084 2.05364 2.13127 2.09821 2.04572 2.11278 2.12456 2.08096 2.11692 2.08530 2.07882 2.11882 2.08554 1.99318 1.91663 1.90524 1.88970 1.87155 1.88424 1.98047 1.90239 1.91678 1.88615 1.89020 1.88543 2.06865 2.07087 2.14364 2.07372 2.06731 2.14215 2.07746 2.10996 2.09576 2.08145 2.10835 2.09338 1.39553 -2.82366 -0.74137 -0.94619 1.11780 -3.08309 -1.33598 0.79024 2.85280 1.02252 -3.13445 -1.07189 1.25149 -2.92905 -0.86666 -1.10889 0.99375 3.05615 2.18457 -0.97681 0.02037 -3.14101 -1.98316 1.13866 -2.26165 0.88027 -0.02672 3.11520 1.96977 -1.17150 -0.00766 3.12739 -3.13142 0.00362 -3.13450 -0.00469 -0.01446 3.11535 0.02383 -3.12498 -3.11806 0.01631 3.12838 -0.03034 -0.01285 3.11161 -0.00987 3.14002 3.13915 0.00586 0.00845 -3.12991 -3.14133 0.00350 -0.00765 3.13841 3.12484 -0.01229 -3.13394 0.01398 0.01920 -3.11606 3.14132 0.00130 0.01698 -3.12304 -0.00909 3.13706 3.12932 -0.00771 -0.00358 -3.13958 3.13363 -0.00237 -3.13748 -0.00040 -0.00222 3.13485 -3.13312 0.00293 0.00690 -3.14023 -0.00022 -0.00023 -0.00014 0.00007 -0.00005 0.00010 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00009 -0.00004 0.00003 -0.00001 0.00010 0.00003 0.00011 0.00004 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00007 -0.00008 0.00003 0.00011 0.00000 0.00001 -0.00006 -0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00006 -0.00001 -0.00005 0.00007 -0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00006 -0.00009 0.00001 0.00008 -0.00009 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00004 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00005 -0.00006 -0.00006 0.00003 0.00003 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00058 -0.00061 -0.00051 -0.00024 -0.00010 0.00018 0.00025 0.00008 0.00005 0.00001 0.00008 -0.00003 0.00009 -0.00014 -0.00016 0.00014 -0.00008 0.00016 -0.00003 0.00013 -0.00002 0.00012 -0.00001 -0.00012 0.00009 0.00002 -0.00006 0.00004 0.00006 -0.00008 -0.00009 -0.00003 -0.00004 -0.00002 0.00007 -0.00001 0.00021 0.00026 0.00025 -0.00002 -0.00027 -0.00055 -0.00001 -0.00004 0.00006 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0.00017 0.00014 -0.00005 -0.00011 0.00005 -0.00001 0.00000 0.00003 0.00003 0.00005 -0.00080 -0.00085 -0.00068 0.00021 -0.00028 0.00030 0.00017 0.00003 -0.00004 -0.00014 0.00000 -0.00028 -0.00015 0.00003 -0.00008 0.00014 0.00012 0.00016 0.00014 -0.00017 0.00003 -0.00009 0.00003 0.00005 0.00001 0.00000 0.00007 0.00009 0.00009 0.00004 0.00005 0.00011 0.00009 0.00110 0.00017 0.00095 0.00101 0.00041 0.00046 -0.00028 -0.00091 -0.00093 0.00012 -0.00003 -0.00011 0.00014 0.00004 -0.00018 0.00000 0.00005 -0.00004 0.00001 0.00016 -0.00017 0.00021 -0.00003 -0.00017 0.00023 0.00006 -0.00029 -0.00004 0.00019 -0.00016 -0.00010 0.00011 0.00000 0.00033 0.00000 0.00015 -0.00011 -0.00015 -0.00026 -0.00014 0.00043 -0.00033 0.00025 -0.00016 -0.00004 0.00007 0.00021 -0.00028 -0.00004 0.00030 -0.00026 0.00016 -0.00020 0.00004 0.00013 -0.00020 0.00007 -0.00060 0.00014 -0.00047 -0.00350 -0.00276 -0.00337 -0.00020 -0.00011 -0.00034 0.00229 0.00237 0.00215 0.00100 0.00153 0.00155 -0.00191 -0.00138 -0.00136 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0.00009 3.45319 3.45210 2.79771 2.78673 2.79089 2.92935 2.89893 2.09855 2.69888 2.65669 2.69085 2.65109 2.79008 2.66633 2.66812 2.67036 2.06522 2.66756 2.06624 2.67434 2.06978 2.67367 2.06970 2.11095 2.08803 2.08932 2.10896 2.08809 2.08504 2.66460 2.66805 2.06674 2.06671 2.01337 2.00851 1.97198 2.07443 1.96719 1.85256 1.76905 1.89330 1.90246 1.92553 2.25314 2.10435 1.93907 2.22470 2.11941 1.89674 2.10621 2.28021 1.89396 2.09868 2.29051 2.05379 2.13115 2.09819 2.04604 2.11279 2.12422 2.08087 2.11705 2.08526 2.07870 2.11877 2.08570 1.99366 1.91680 1.90526 1.88957 1.87143 1.88375 1.98057 1.90292 1.91679 1.88624 1.88982 1.88505 2.06880 2.07105 2.14332 2.07370 2.06763 2.14185 2.07771 2.10969 2.09578 2.08156 2.10813 2.09348 1.39637 -2.82172 -0.74039 -0.94832 1.11678 -3.08508 -1.33567 0.79085 2.85292 1.02542 -3.13125 -1.06917 1.25231 -2.92767 -0.86542 -1.11104 0.99217 3.05441 2.18687 -0.97462 0.02128 -3.14021 -1.98000 1.14169 -2.26431 0.87795 -0.02768 3.11458 1.96677 -1.17416 -0.00823 3.12748 -3.13188 0.00383 -3.13459 -0.00433 -0.01467 3.11559 0.02453 -3.12393 -3.11768 0.01705 3.12754 -0.03107 -0.01333 3.11125 -0.00994 3.13954 3.13833 0.00462 0.00837 -3.12995 -3.14057 0.00429 -0.00810 3.13781 3.12484 -0.01244 -3.13363 0.01408 0.01908 -3.11640 3.14118 0.00125 0.01672 -3.12321 -0.00912 3.13717 3.12926 -0.00763 -0.00364 -3.13941 3.13372 -0.00205 -3.13767 -0.00074 -0.00220 3.13473 -3.13271 0.00311 0.00722 -3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000043 0.008167 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452643e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 15 16 4 13 14 5 6 19 7 9 8 10 8 11 12 15 20 16 21 17 22 18 23 24 25 26 27 28 29 17 18 30 31 1.8281 1.8275 1.4811 1.4747 1.4771 1.5499 1.5338 1.1104 1.4282 1.4059 1.4239 1.4031 1.4765 1.411 1.412 1.4129 1.0928 1.4114 1.0933 1.4152 1.0953 1.4148 1.0952 1.1171 1.1049 1.1056 1.116 1.1049 1.1033 1.4101 1.4119 1.0936 1.0936 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 4 4 13 3 3 3 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 15 6 6 16 7 7 17 8 8 18 3 3 3 24 24 25 3 3 3 27 27 28 1 1 9 2 2 10 11 11 15 12 12 16 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 14 14 5 6 19 6 19 19 7 9 9 8 10 10 8 11 11 7 12 12 15 20 20 16 21 21 17 22 22 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 9 17 17 10 18 18 15 30 30 16 31 31 115.2956 115.065 112.9321 118.7858 112.6733 106.1026 101.3761 108.5462 109.088 110.3182 129.0996 120.5728 111.0957 127.4526 121.4517 108.6737 120.6735 130.6515 108.5135 120.2292 131.2556 117.6649 122.1128 120.2188 117.2112 121.0532 121.7282 119.2303 121.2905 119.4789 119.1074 121.3995 119.4926 114.2006 109.8147 109.1624 108.2718 107.2321 107.9592 113.4728 108.999 109.8235 108.0682 108.3004 108.0273 118.525 118.6523 122.8217 118.8157 118.448 122.7362 119.0297 120.8918 120.078 119.258 120.7996 119.9416 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D75 D76 D77 D78 D79 D80 D81 13 13 13 14 14 14 4 4 4 14 14 14 4 4 4 13 13 13 3 3 6 6 19 19 3 3 5 5 19 19 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 1 1 9 9 2 2 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 19 5 6 19 24 25 26 24 25 26 27 28 29 27 28 29 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 15 20 15 20 7 12 7 12 16 21 16 21 6 12 6 12 17 22 17 22 18 23 18 23 1 17 1 17 2 18 2 18 15 30 15 30 16 31 16 31 11 30 11 30 12 31 12 79.9582 -161.7838 -42.4773 -54.2125 64.0454 -176.648 -76.5459 45.2774 163.4532 58.5862 -179.5905 -61.4148 71.7051 -167.8224 -49.656 -63.5346 56.9379 175.1043 125.1666 -55.9668 1.1669 -179.9665 -113.6264 65.2401 -129.5831 50.4355 -1.5307 178.4878 112.8593 -67.1222 -0.4387 179.186 -179.4171 0.2076 -179.5937 -0.2688 -0.8283 178.4967 1.3656 -179.0482 -178.6517 0.9345 179.2432 -1.7382 -0.7365 178.2821 -0.5654 179.9101 179.86 0.3356 0.4839 -179.3306 -179.9847 0.2008 -0.4381 179.8179 179.04 -0.704 -179.5616 0.8009 1.1001 -178.5374 179.9842 0.0746 0.9726 -178.9369 -0.5209 179.7402 179.297 -0.4419 -0.205 -179.8846 179.544 -0.1356 -179.7643 -0.0231 -0.1272 179.6139 -179.5143 0.168 0.3955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0731999999999 AuxInfo=1/0/N:13,14,17,18,11,12,9,10,15,16,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s3;s3;s1s9;s2s10;s11s15;s12s16;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.254547 0.000000 5.865815 5.657616 0.000000 5.322545 5.314985 1.488011 0.000000 3.965316 6.331541 2.587799 1.531064 0.000000 6.332204 3.963906 2.480736 1.528217 2.376947 0.000000 4.484554 5.931525 3.592029 2.431594 1.429687 2.351433 0.000000 5.931020 4.485927 3.547157 2.431077 2.353494 1.428748 1.468880 0.000000 2.693564 7.702386 3.311055 2.629364 1.382337 3.739687 2.444007 3.665823 0.000000 7.702634 2.693955 3.121849 2.621537 3.738712 1.382837 3.666609 2.447741 5.077986 0.000000 4.000447 7.043112 4.833336 3.748892 2.451103 3.712147 1.387793 2.594821 2.848265 4.976299 0.000000 7.044294 4.000329 4.757989 3.746602 3.715261 2.448235 2.597739 1.387944 4.976399 2.851026 3.277671 0.000000 5.600744 7.005286 1.492476 2.464052 3.219131 3.806541 4.524327 4.799217 3.366436 4.480060 5.612429 6.099129 0.000000 5.922294 5.947261 1.491687 2.476090 3.007500 3.019439 3.704661 3.714779 3.645628 3.658024 4.758919 4.777755 2.456305 0.000000 1.727589 8.567713 4.616501 3.859177 2.381555 4.689457 2.756996 4.205911 1.406772 6.070891 2.415912 5.324643 4.726910 4.696170 0.000000 8.567624 1.727064 4.438010 3.850923 4.688724 2.378426 4.206836 2.758928 6.069976 1.406130 5.324305 2.417892 5.846743 4.717382 6.867324 0.000000 2.691503 8.311462 5.255206 4.313656 2.798948 4.706698 2.404936 3.825779 2.459618 6.056458 1.406744 4.663417 5.693700 5.182824 1.391981 6.584514 0.000000 8.311160 2.690586 5.121323 4.306741 4.706782 2.793970 3.826686 2.404433 6.054870 2.459912 4.662530 1.406456 6.545333 5.206379 6.583614 1.393018 6.030147 0.000000 5.596078 5.580834 2.124495 1.124599 2.175258 2.170346 3.126513 3.123045 3.001492 2.990406 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0.91321 0.80629 -0.05463 -0.07602 0.15415 1.17429 0.81390 0.74586 0.55244 0.91966 0.92093 0.81111 -0.01453 0.18559 0.22943 1.17430 0.81392 0.74693 0.56479 0.93005 0.92106 0.79635 0.08961 0.18568 0.19787 1.17432 0.81399 0.74951 0.54714 0.91711 0.92772 0.79364 0.06032 0.18755 0.23317 1.17432 0.81399 0.74949 0.54585 0.91905 0.92672 0.79333 0.08497 0.16846 0.21754 1.17428 0.81429 0.73502 0.69280 0.90456 0.86755 0.91087 0.18455 0.16243 0.19174 1.17426 0.81430 0.73136 0.71022 0.94021 0.95371 0.79333 0.20756 0.22839 0.08890 1.17437 0.81391 0.75127 0.63402 0.80746 0.93948 0.84884 -0.03931 0.05461 0.22109 1.17438 0.81395 0.75408 0.60435 0.79130 0.94996 0.85450 -0.04614 0.03794 0.22058 1.17435 0.81405 0.75096 0.51819 0.93770 0.89714 0.79640 0.10146 0.05794 0.18815 1.17435 0.81405 0.75134 0.51652 0.92372 0.90465 0.80228 0.04595 0.07618 0.21622 0.50373 0.24162 0.51563 0.22219 0.51112 0.19702 0.51851 0.23088 0.51877 0.23203 0.51906 0.27711 0.51476 0.25542 0.51341 0.25026 0.51481 0.26710 0.51395 0.26128 0.51264 0.23532 0.51397 0.23045 0.51409 0.23057 0.9416 -0.1166 0.2622 0.9844 -135.2540 -105.8224 -119.1330 -0.1420 2.8435 -5.0405 -15.1842 14.2474 0.9368 -0.1420 2.8435 -5.0405 31.6740 -41.1998 16.7373 16.6758 -24.1652 12.5785 2.0039 -2.1005 16.3550 1.9160 -6499.8080 -1730.5918 -573.4433 -286.7768 617.8493 -193.6186 89.3428 563.2001 124.9141 -1278.9192 -1148.6754 -388.1247 14.3934 163.5182 -66.2537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0731999999999 AuxInfo=1/0/N:13,14,17,18,11,12,9,10,15,16,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s3;s3;s1s9;s2s10;s11s15;s12s16;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.525054 0.000000 5.995638 5.776698 0.000000 5.463449 5.430252 1.481116 0.000000 4.094655 6.468109 2.608959 1.549891 0.000000 6.471267 4.089575 2.509533 1.533826 2.385919 0.000000 4.616577 6.071806 3.618511 2.445215 1.428180 2.354272 0.000000 6.071366 4.619194 3.577196 2.439727 2.360086 1.423896 1.476483 0.000000 2.793791 7.861993 3.348322 2.669704 1.405932 3.773005 2.461490 3.694796 0.000000 7.859983 2.796187 3.149409 2.634110 3.766140 1.403058 3.692298 2.465944 5.129025 0.000000 4.112889 7.204604 4.882481 3.785287 2.467136 3.737652 1.411021 2.624005 2.863114 5.024595 0.000000 7.207959 4.112990 4.807889 3.774498 3.746659 2.458825 2.631237 1.412033 5.029537 2.867046 3.326841 0.000000 5.876041 7.041129 1.474689 2.496991 3.340192 3.830009 4.630575 4.860619 3.543007 4.455395 5.761523 6.167906 0.000000 6.149958 6.033465 1.477077 2.495817 3.106523 3.068485 3.821898 3.808389 3.769109 3.667787 4.914538 4.884596 2.460470 0.000000 1.828082 8.739528 4.663332 3.906562 2.411997 4.729176 2.788524 4.245736 1.412947 6.130329 2.434720 5.388391 4.917196 4.846386 0.000000 8.739029 1.827544 4.476631 3.873289 4.726101 2.402466 4.246602 2.791769 6.130958 1.411442 5.386141 2.438809 5.837579 4.751898 6.939081 0.000000 2.793236 8.483437 5.313250 4.364635 2.830708 4.745216 2.438047 3.864560 2.478816 6.116405 1.415217 4.721816 5.881198 5.351971 1.410068 6.656121 0.000000 8.483451 2.791352 5.174958 4.338651 4.746198 2.817173 3.866886 2.437053 6.117049 2.478084 4.719887 1.414832 6.582517 5.287048 6.655403 1.411889 6.097142 0.000000 5.715476 5.692524 2.083056 1.110441 2.174874 2.167874 3.128494 3.123243 3.019839 2.999406 4.392952 4.382375 2.582687 3.407345 4.296701 4.271019 4.870622 4.846803 0.000000 2.912266 8.387714 3.309399 2.977277 2.191915 4.344070 3.465030 4.551216 1.092847 5.597500 3.955479 5.936149 3.033398 3.875470 2.178319 6.746341 3.459949 6.913371 3.112396 0.000000 8.358740 2.944895 3.030073 2.913532 4.310052 2.178668 4.530553 3.459976 5.570656 1.093349 5.915040 3.960255 4.149674 3.704306 6.721553 2.193327 6.892817 3.470725 3.079116 5.846843 0.000000 4.967604 7.253082 5.752885 4.634031 3.466974 4.275218 2.189969 2.947512 3.958300 5.411120 1.095276 3.166598 6.745658 5.693382 3.426605 5.493588 2.174405 4.573612 5.249955 5.050496 6.399587 0.000000 7.261907 4.965445 5.706499 4.631309 4.291222 3.460507 2.961480 2.191989 5.420422 3.962206 3.174327 1.095226 7.030864 5.676840 5.500440 3.430105 4.580857 2.174167 5.246777 6.420214 5.055377 2.660865 0.000000 5.019120 7.938327 2.184775 2.962802 3.282866 4.410503 4.650431 5.197051 3.047816 5.261348 5.572548 6.565840 1.117100 2.781125 4.314914 6.598452 5.433970 7.174828 3.133515 2.335452 5.108557 6.616197 7.312236 0.000000 6.110148 7.113220 2.121347 2.659975 3.593944 4.001747 4.903890 5.094755 3.787256 4.559622 6.057447 6.397493 1.104884 3.411512 5.186427 5.966031 6.177093 6.767289 2.261202 3.210122 4.178623 7.045003 7.284983 1.800730 0.000000 6.783285 7.308577 2.113637 3.415878 4.360677 4.563421 5.583780 5.684738 4.574970 4.948330 6.733127 6.914026 1.105614 2.721197 5.912558 6.310435 6.873985 7.183209 3.533387 4.026202 4.458073 7.688446 7.819419 1.789431 1.787867 0.000000 5.323832 6.947768 2.177253 2.912627 2.958635 3.654386 3.697295 4.070095 3.275669 4.513832 4.537298 5.201273 2.807892 1.116013 4.171335 5.529706 4.739176 5.844348 3.850640 3.394851 4.696220 5.366517 5.832384 2.668606 3.810250 3.185905 0.000000 6.978010 6.393747 2.113099 3.421127 4.170019 3.966876 4.924923 4.825234 4.722786 4.291796 6.006356 5.813940 2.683764 1.104904 5.819036 5.361592 6.397579 6.047553 4.189114 4.660828 4.094322 6.769813 6.637975 3.076677 3.692726 2.472948 1.797548 0.000000 6.627864 5.253123 2.122323 2.686675 3.274200 2.662076 3.573180 3.250564 4.209311 3.114053 4.672704 4.101966 3.408124 1.103273 5.143785 3.966091 5.363199 4.409751 3.707936 4.559163 3.348005 5.279916 4.890291 3.810230 4.230813 3.695841 1.798869 1.786763 0.000000 2.910058 9.391320 6.385557 5.457681 3.924057 5.780210 3.437194 4.793647 3.460226 7.129168 2.188178 5.476660 6.915653 6.345475 2.174867 7.570579 1.093629 6.884126 5.945155 4.347693 7.943889 2.515750 5.148883 6.396568 7.216961 7.894881 5.657563 7.368059 6.331006 0.000000 9.393110 2.904115 6.243085 5.431922 5.782905 3.910503 4.797993 3.436120 7.130783 3.458581 5.477333 2.186851 7.660873 6.278592 7.571101 2.175040 6.885842 1.093627 5.920277 7.964205 4.361632 5.144776 2.514041 8.258272 7.846686 8.229902 6.823761 6.992108 5.340202 7.578467 0.000000 0.7056482 0.1772520 0.1473703 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 10153 NPrTT= 50501 LenC2= 8962 LenP2D= 29115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.51D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1552.92140446049 -1552.99511744392 -0.073712983435 -1553.17197091339 -0.176853469475 -1553.14745707079 0.024513842605 -1553.21450060570 -0.067043534914 -1553.21714067962 -0.002640073919 -1553.21726600088 -0.000125321254 -1553.21730415639 -0.000038155514 -1553.21730731724 -0.000003160851 -1553.21725158974 0.000055727500 -1553.21725198971 -0.000000399965 -1553.21725187513 0.000000114579 -1553.21725209102 -0.000000215889 -1553.21725209891 -0.000000007895 -1553.21725209918 -0.000000000268 -1553.21725209929 -0.000000000111 -1553.21725209931 -0.000000000015 -1553.21725210 17 1.548205339695e+03 -6.576760356500e+03 2.015493839993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70453244e-01 -4.58546745e-02 1.03162946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 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 1 0.043354646 0.011788965 -0.010973733 -0.045674383 0.004538483 0.006013865 0.014338250 0.005609176 -0.002332719 -0.010196776 -0.000640902 -0.004023150 -0.012792715 -0.005647006 0.001965899 0.014222256 -0.006948352 -0.003883721 -0.011572755 0.011096852 -0.001847806 0.007508439 0.013641505 -0.006765723 0.005260464 0.003216680 -0.002486653 -0.003347150 0.004705845 -0.001253482 0.005418255 -0.008280741 0.002397731 -0.003208515 -0.009212951 0.004098525 -0.013870543 0.003987268 0.002889953 -0.013401595 0.001560755 -0.000335143 -0.020805648 -0.000371842 0.003702776 0.021263367 0.003440534 -0.004540737 -0.000717805 -0.011926814 0.004709022 0.004412888 -0.011791327 0.003536438 0.001566625 0.001946575 0.008688927 0.002454277 -0.000224604 -0.002135403 -0.001036919 0.001509085 -0.000347049 0.000071011 -0.004543466 0.001539661 0.001249607 -0.004574116 0.001629920 0.006483343 -0.000339361 0.001849892 -0.000477725 -0.001412825 -0.002596800 0.000761073 0.000898112 0.001023497 0.008232630 -0.001347842 -0.000952380 0.000192471 0.002049786 -0.000177438 0.000022660 -0.000672945 -0.000207762 0.002983493 -0.000758422 -0.000177323 -0.002693227 -0.001296104 0.000990916 0.045674383 0.009225530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1553.23069219242 -1553.23076004660 -0.000067854176 -1553.23075697476 0.000003071844 -1553.23076092988 -0.000003955127 -1553.23080770832 -0.000046778437 -1553.23080808246 -0.000000374142 -1553.23080780669 0.000000275774 -1553.23080816510 -0.000000358415 -1553.23080817039 -0.000000005290 -1553.23080817063 -0.000000000242 -1553.23080817067 -0.000000000034 -1553.23080817068 -0.000000000014 -1553.23080817 12 1.547398898882e+03 -6.528362312053e+03 1.991738485461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97463 1.01027 1.08766 0.92889 1.78439 1.80186 1.80128 0.22878 0.22744 0.22794 0.68911 0.91128 0.89904 0.61668 0.94762 0.95777 0.74383 1.22402 0.97464 1.01023 1.08816 0.92721 1.78245 1.80293 1.80215 0.22892 0.22735 0.22787 0.66449 0.92500 0.91020 0.58248 0.96647 0.97358 1.15935 0.83099 0.82905 0.71503 1.22148 0.89793 0.90138 0.42660 0.07929 0.01768 1.17434 0.81389 0.72561 0.65596 0.86341 0.82794 0.91454 0.15680 0.03202 0.21051 1.17440 0.81366 0.75345 0.44408 0.90950 0.88828 0.78237 -0.08348 -0.07497 0.12722 1.17438 0.81367 0.75358 0.42952 0.91645 0.89079 0.77944 -0.07790 -0.11174 0.15442 1.17434 0.81373 0.75290 0.45579 0.90998 0.90642 0.79682 -0.04956 -0.13211 0.17445 1.17433 0.81373 0.75215 0.46216 0.90563 0.91050 0.79981 -0.06792 -0.07889 0.15883 1.17433 0.81394 0.74673 0.56809 0.90769 0.92010 0.80572 0.00128 0.19097 0.23252 1.17433 0.81395 0.74817 0.57197 0.91790 0.92455 0.78975 0.08360 0.18175 0.20049 1.17436 0.81402 0.74965 0.55564 0.90637 0.92378 0.78834 0.05894 0.18485 0.23710 1.17436 0.81402 0.74954 0.55549 0.90893 0.92199 0.78784 0.08195 0.16880 0.22101 1.17429 0.81434 0.73487 0.69139 0.91206 0.85933 0.90635 0.19616 0.14781 0.18387 1.17427 0.81434 0.73121 0.70892 0.93674 0.95400 0.79195 0.20962 0.22327 0.08419 1.17451 0.81393 0.74888 0.66445 0.76560 0.92632 0.83459 -0.03255 0.01885 0.21546 1.17451 0.81396 0.75048 0.64539 0.74754 0.93773 0.84181 -0.03005 0.00374 0.21737 1.17438 0.81408 0.75248 0.52959 0.93290 0.89311 0.78900 0.09680 0.05917 0.19353 1.17438 0.81408 0.75296 0.52854 0.91821 0.90069 0.79505 0.04432 0.07291 0.22115 0.50906 0.23533 0.51274 0.21986 0.50916 0.20041 0.51497 0.23838 0.51500 0.23925 0.51181 0.29188 0.51363 0.26351 0.51252 0.25242 0.50944 0.28198 0.51284 0.26546 0.51259 0.23794 0.51145 0.23219 0.51150 0.23258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl 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 H -0.062498 -0.061988 -0.078799 -0.375028 0.265482 0.277391 0.197252 0.169687 -0.361382 -0.406459 -0.393054 -0.383911 -0.620457 -0.628508 -0.130042 -0.102463 -0.235044 -0.222288 0.255608 0.267403 0.290429 0.246641 0.245756 0.196311 0.222857 0.235068 0.208578 0.221702 0.249474 0.256352 0.255929 0.00000 2.80211156e-01 -1.76935570e-02 1.02441037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7122 -0.0450 0.2604 0.7597 -139.9106 -104.2890 -119.9997 -0.9859 3.4706 -5.2658 -18.5109 17.1108 1.4001 -0.9859 3.4706 -5.2658 26.9851 -36.1268 16.8675 12.2456 -22.9393 13.9694 -0.0600 -0.2138 16.6462 1.9063 -6905.3885 -1769.7146 -588.1235 -258.2059 673.7214 -173.8862 77.0009 601.1813 113.3391 -1323.3471 -1206.4378 -402.5714 9.1939 172.6727 -53.8906 0 -1553.2308082 6.722E-9 1.013E-4 -13.762383,12.7214721,1.0409109,-0.7329758,2.5803341,-3.9150148 C01 [X(C15H13Cl2N1)] 0.2802112 -0.0176936 0.102441 @ -0.000208132 -0.000040085 0.000053676 0.000232794 -0.000011178 -0.000033258 0.000078334 -0.000166742 -0.000095763 0.000010293 0.000380613 0.000278078 0.000028520 -0.000057656 -0.000075942 -0.000096609 -0.000001846 -0.000079533 -0.000030126 0.000000928 -0.000028534 -0.000024565 0.000012906 0.000041065 -0.000156789 -0.000064097 0.000030969 0.000256839 -0.000046815 -0.000010765 0.000038013 -0.000013686 0.000021353 0.000030151 -0.000024595 0.000002196 -0.000018842 0.000041398 0.000019480 -0.000069932 0.000037203 -0.000062777 0.000415163 0.000057528 -0.000089090 -0.000440224 -0.000019209 0.000074883 -0.000136120 0.000030684 0.000017352 0.000100438 0.000040092 -0.000040587 -0.000008341 -0.000105107 -0.000014322 0.000020127 0.000023416 -0.000014506 -0.000042103 0.000029077 0.000005134 0.000021470 -0.000020405 -0.000003561 0.000003937 -0.000020511 -0.000001709 0.000004449 0.000025640 -0.000015846 -0.000017363 0.000019305 -0.000010450 0.000004535 0.000006112 -0.000014225 0.000020824 -0.000028351 -0.000007348 -0.000019297 0.000011034 0.000031038 -0.000017345 -0.000025950 0.000003900 0.000020379 -0.000033162 0.000005053 -0.000000477 -0.000036540 0.000014041 265.0731999999999 AuxInfo=1/0/N:13,14,17,18,11,12,9,10,15,16,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s3;s3;s1s9;s2s10;s11s15;s12s16;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000265043 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.0731999999999 0 1 AuxInfo=1/0/N:13,14,17,18,11,12,9,10,15,16,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s3;s3;s1s9;s2s10;s11s15;s12s16;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22331.inp" -scrdir="/scratch/" chk=000265043-Freq.chk nprocshared=4 mem=7GB #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 000265043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 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 1 34.9688527 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 1.0078250 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000110 0.034305 0.009011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.733610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.9941504352 222 508 222 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0731999999999 AuxInfo=1/0/N:13,14,17,18,11,12,9,10,15,16,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s3;s3;s1s9;s2s10;s11s15;s12s16;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.525054 0.000000 5.995638 5.776698 0.000000 5.463449 5.430252 1.481115 0.000000 4.094656 6.468109 2.608959 1.549891 0.000000 6.471267 4.089576 2.509532 1.533826 2.385919 0.000000 4.616577 6.071806 3.618511 2.445215 1.428179 2.354272 0.000000 6.071367 4.619194 3.577196 2.439728 2.360085 1.423896 1.476483 0.000000 2.793792 7.861992 3.348321 2.669703 1.405931 3.773005 2.461489 3.694796 0.000000 7.859983 2.796187 3.149409 2.634110 3.766140 1.403058 3.692298 2.465944 5.129025 0.000000 4.112890 7.204604 4.882480 3.785287 2.467135 3.737652 1.411020 2.624005 2.863113 5.024595 0.000000 7.207960 4.112989 4.807889 3.774498 3.746659 2.458825 2.631238 1.412033 5.029537 2.867046 3.326842 0.000000 5.876041 7.041129 1.474689 2.496990 3.340192 3.830008 4.630575 4.860619 3.543006 4.455394 5.761522 6.167905 0.000000 6.149958 6.033465 1.477077 2.495817 3.106523 3.068485 3.821898 3.808389 3.769108 3.667787 4.914537 4.884596 2.460469 0.000000 1.828082 8.739528 4.663332 3.906561 2.411997 4.729176 2.788524 4.245736 1.412947 6.130329 2.434720 5.388391 4.917196 4.846387 0.000000 8.739030 1.827543 4.476631 3.873289 4.726101 2.402467 4.246603 2.791769 6.130958 1.411443 5.386141 2.438809 5.837579 4.751899 6.939081 0.000000 2.793237 8.483437 5.313250 4.364634 2.830707 4.745216 2.438047 3.864560 2.478816 6.116405 1.415216 4.721816 5.881198 5.351972 1.410068 6.656122 0.000000 8.483452 2.791352 5.174958 4.338651 4.746199 2.817174 3.866887 2.437053 6.117049 2.478085 4.719888 1.414832 6.582517 5.287049 6.655403 1.411889 6.097142 0.000000 5.715476 5.692524 2.083055 1.110441 2.174874 2.167873 3.128494 3.123243 3.019839 2.999406 4.392951 4.382375 2.582686 3.407344 4.296700 4.271020 4.870621 4.846803 0.000000 2.912266 8.387715 3.309399 2.977277 2.191916 4.344070 3.465030 4.551216 1.092847 5.597500 3.955478 5.936149 3.033398 3.875470 2.178318 6.746341 3.459949 6.913372 3.112396 0.000000 8.358740 2.944895 3.030072 2.913532 4.310051 2.178668 4.530553 3.459976 5.570656 1.093349 5.915040 3.960255 4.149673 3.704306 6.721553 2.193328 6.892817 3.470725 3.079116 5.846843 0.000000 4.967604 7.253081 5.752885 4.634030 3.466973 4.275218 2.189968 2.947512 3.958299 5.411119 1.095276 3.166598 6.745658 5.693382 3.426605 5.493588 2.174405 4.573612 5.249954 5.050496 6.399587 0.000000 7.261908 4.965444 5.706499 4.631309 4.291222 3.460507 2.961481 2.191988 5.420422 3.962206 3.174328 1.095227 7.030863 5.676840 5.500440 3.430105 4.580857 2.174166 5.246777 6.420214 5.055377 2.660865 0.000000 5.019120 7.938327 2.184775 2.962802 3.282866 4.410503 4.650431 5.197051 3.047816 5.261348 5.572547 6.565840 1.117100 2.781125 4.314914 6.598452 5.433970 7.174828 3.133515 2.335452 5.108557 6.616197 7.312236 0.000000 6.110147 7.113220 2.121347 2.659975 3.593944 4.001747 4.903890 5.094755 3.787256 4.559621 6.057446 6.397493 1.104883 3.411511 5.186427 5.966031 6.177093 6.767289 2.261202 3.210122 4.178623 7.045002 7.284983 1.800729 0.000000 6.783284 7.308576 2.113637 3.415878 4.360677 4.563420 5.583780 5.684738 4.574970 4.948330 6.733126 6.914025 1.105614 2.721196 5.912558 6.310435 6.873985 7.183209 3.533387 4.026202 4.458073 7.688446 7.819418 1.789430 1.787867 0.000000 5.323832 6.947767 2.177253 2.912626 2.958634 3.654385 3.697295 4.070095 3.275669 4.513831 4.537297 5.201272 2.807891 1.116012 4.171336 5.529705 4.739177 5.844347 3.850639 3.394851 4.696219 5.366517 5.832384 2.668606 3.810249 3.185904 0.000000 6.978010 6.393747 2.113099 3.421127 4.170018 3.966876 4.924923 4.825234 4.722785 4.291796 6.006355 5.813939 2.683764 1.104904 5.819036 5.361591 6.397579 6.047553 4.189113 4.660828 4.094322 6.769812 6.637974 3.076677 3.692726 2.472948 1.797547 0.000000 6.627864 5.253123 2.122323 2.686675 3.274200 2.662076 3.573181 3.250565 4.209311 3.114053 4.672704 4.101966 3.408124 1.103274 5.143786 3.966091 5.363200 4.409751 3.707936 4.559164 3.348005 5.279916 4.890291 3.810231 4.230813 3.695841 1.798869 1.786762 0.000000 2.910058 9.391320 6.385557 5.457681 3.924057 5.780210 3.437194 4.793647 3.460226 7.129168 2.188178 5.476661 6.915653 6.345475 2.174866 7.570580 1.093629 6.884127 5.945155 4.347692 7.943889 2.515750 5.148884 6.396567 7.216960 7.894880 5.657563 7.368058 6.331007 0.000000 9.393110 2.904114 6.243084 5.431922 5.782904 3.910503 4.797993 3.436119 7.130782 3.458581 5.477332 2.186850 7.660872 6.278592 7.571101 2.175040 6.885842 1.093626 5.920277 7.964205 4.361632 5.144775 2.514040 8.258271 7.846686 8.229902 6.823760 6.992107 5.340201 7.578467 0.000000 C15H13Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0731999999999 AuxInfo=1/0/N:13,14,17,18,11,12,9,10,15,16,7,8,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31ClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s5;s6;s7;s8;s3;s3;s1s9;s2s10;s11s15;s12s16;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7056483 0.1772520 0.1473703 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= 10153 NPrTT= 50501 LenC2= 8962 LenP2D= 29115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.51D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1552.96149994492 -1553.01905239218 -0.057552447266 -1553.18684725385 -0.167794861668 -1553.16037341024 0.026473843606 -1553.22623649937 -0.065863089123 -1553.23056028775 -0.004323788381 -1553.23065461657 -0.000094328823 -1553.23069547695 -0.000040860378 -1553.23069948047 -0.000004003526 -1553.23079449948 -0.000095019008 -1553.23079475826 -0.000000258778 -1553.23079468621 0.000000072050 -1553.23079492764 -0.000000241430 -1553.23079494335 -0.000000015707 -1553.23079494387 -0.000000000525 -1553.23079494394 -0.000000000071 -1553.23079494397 -0.000000000026 -1553.23079494398 -0.000000000014 -1553.23079494 18 1.547398734439e+03 -6.528361936327e+03 1.991738256509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921859. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 7.46D+02 2.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 8.97D+01 1.88D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 9.31D-01 1.94D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.14D-03 2.78D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.62D-07 2.75D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.71D-11 2.71D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 3.54D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.973 -1.372 185.288 -0.612 -15.250 93.779 566.767 -6.409 365.440 -1.079 -51.662 154.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2411.800S Mon Mar 5 16:53:21 2018 -100.70639 -100.70398 -14.00400 -9.97419 -9.97229 -9.95438 -9.92920 -9.92819 -9.92812 -9.92779 -9.92744 -9.92702 -9.92661 -9.92653 -9.92574 -9.92349 -9.92172 -9.91376 -9.18539 -9.18299 -7.01109 -7.00870 -6.99747 -6.99711 -6.99508 -6.99469 -0.85620 -0.82197 -0.81188 -0.78774 -0.75746 -0.72617 -0.70096 -0.69492 -0.64802 -0.64680 -0.64480 -0.59113 -0.56116 -0.55103 -0.53298 -0.51888 -0.48224 -0.45469 -0.44565 -0.44226 -0.42877 -0.41556 -0.41154 -0.40695 -0.40034 -0.38972 -0.37795 -0.37444 -0.36265 -0.35274 -0.34936 -0.34139 -0.33715 -0.33272 -0.32842 -0.31956 -0.31193 -0.30932 -0.28353 -0.27283 -0.26975 -0.24557 -0.24498 -0.24139 -0.20351 -0.17207 -0.07876 -0.06760 -0.04685 -0.02149 -0.01712 -0.01542 0.05352 0.07516 0.08741 0.09414 0.10010 0.10219 0.11672 0.12064 0.12208 0.12546 0.13126 0.14326 0.14927 0.15609 0.16519 0.17115 0.17390 0.17887 0.18797 0.19707 0.19877 0.20941 0.21435 0.22416 0.23066 0.24298 0.25388 0.26254 0.26707 0.26895 0.27574 0.28574 0.29890 0.30545 0.31278 0.31713 0.32426 0.33217 0.33642 0.34206 0.35038 0.35502 0.35901 0.36439 0.36967 0.37858 0.38248 0.38916 0.39177 0.40080 0.40528 0.40730 0.41440 0.42127 0.42640 0.44369 0.45210 0.46305 0.47382 0.48419 0.49459 0.50424 0.51594 0.52626 0.53939 0.54407 0.56337 0.57414 0.59041 0.59802 0.61328 0.62741 0.63286 0.64267 0.65962 0.68352 0.68803 0.69277 0.69936 0.74499 0.76135 0.77177 0.78013 0.79243 0.79567 0.84956 0.86323 0.87097 0.89499 0.92408 0.93052 0.93916 0.95605 0.97796 0.98862 0.99164 1.00642 1.01013 1.03388 1.05132 1.08483 1.10060 1.10975 1.12144 1.14742 1.15586 1.16056 1.18549 1.21207 1.24028 1.25737 1.26878 1.29803 1.36022 1.41122 1.43246 1.47031 1.50205 5.87237 5.87517 5.90482 5.90759 5.90769 5.91063 8.80299 8.83302 22.25773 22.41692 22.49888 22.53678 22.56502 22.56902 22.59447 22.62395 22.65392 22.67608 22.71237 22.71790 22.72256 22.78245 22.80657 31.51359 217.70428 217.73953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl 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 H -0.062532 -0.061992 -0.078653 -0.375275 0.265338 0.277552 0.197148 0.169654 -0.361265 -0.406489 -0.393046 -0.383929 -0.620580 -0.628347 -0.129959 -0.102439 -0.235063 -0.222338 0.255734 0.267396 0.290406 0.246638 0.245735 0.196302 0.222882 0.235101 0.208580 0.221681 0.249453 0.256353 0.255953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl N C C C C C C C C C C C C C C C -0.062532 -0.061992 -0.078653 -0.119541 0.265338 0.277552 0.197148 0.169654 -0.093868 -0.116084 -0.146407 -0.138194 0.033705 0.051367 -0.129959 -0.102439 0.021290 0.033615 0.00000 2.52786830e-01 -5.50111738e-02 1.49893744e-01 3.10972857e+02 -1.37206009e+00 1.85288073e+02 -6.11902934e-01 -1.52497000e+01 9.37786245e+01 -7.8164 -4.6511 -0.0018 -0.0014 0.0013 4.5878 35.5483 66.5053 73.7056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5211 66.5033 73.7053 100.3919 104.7449 113.4127 178.6862 217.0836 224.7185 234.6836 241.9944 243.7207 266.6775 314.3277 328.3555 362.1576 366.7987 388.6576 418.4142 450.0431 463.5913 524.7074 534.1526 555.7983 565.5368 615.9624 668.9075 685.3508 713.7459 756.9896 765.0002 818.0550 832.2281 836.0127 859.2685 881.4204 895.5729 913.3611 952.1843 953.8785 994.1953 1030.7020 1042.1222 1057.0850 1064.7202 1087.7822 1106.9334 1121.7440 1135.5155 1156.0591 1162.8937 1178.4641 1192.0544 1228.1407 1259.8800 1273.8131 1291.4781 1327.6155 1368.3350 1370.0607 1408.6362 1419.6823 1421.5674 1439.1834 1441.7601 1455.6079 1470.0161 1473.7563 1481.2243 1498.6559 1579.0070 1586.3041 1605.4755 1611.4077 2880.1108 2896.4440 2967.2081 3012.5633 3027.8178 3072.2082 3086.6420 3137.6574 3140.8270 3167.5551 3169.1402 3172.5538 3173.2911 9.2832 3.6044 3.2622 4.6888 4.6371 8.5857 4.8105 1.8589 2.8244 9.8537 3.0688 1.0921 3.3988 4.0627 4.0941 4.6999 3.2254 12.1648 2.9123 3.3231 3.5166 5.3889 4.9494 5.6251 3.4946 6.0662 7.2924 5.0964 5.6852 3.3391 5.9667 1.4179 2.4059 1.7831 3.7282 2.1780 2.0487 1.9168 1.4007 1.3541 6.9991 2.4282 1.5211 1.8758 2.0533 1.2545 2.2300 1.7779 1.4474 1.8072 1.7042 1.9652 2.0302 1.6190 1.3210 2.7220 2.1151 1.5682 8.1754 3.8803 3.7961 1.8669 1.7824 1.2499 2.1133 1.0629 1.1533 3.2691 1.0585 1.0572 7.8966 8.4056 7.9249 7.5486 1.0536 1.0533 1.0818 1.0758 1.0778 1.1005 1.1003 1.0899 1.0898 1.0930 1.0929 1.0957 1.0959 0.0069 0.0094 0.0104 0.0278 0.0300 0.0651 0.0905 0.0516 0.0840 0.3198 0.1059 0.0382 0.1424 0.2365 0.2601 0.3632 0.2557 1.0827 0.3004 0.3966 0.4453 0.8741 0.8320 1.0238 0.6585 1.3560 1.9224 1.4104 1.7064 1.1274 2.0573 0.5590 0.9818 0.7343 1.6218 0.9969 0.9681 0.9422 0.7482 0.7259 4.0760 1.5198 0.9733 1.2350 1.3714 0.8746 1.6099 1.3181 1.0995 1.4230 1.3579 1.6080 1.6997 1.4388 1.2354 2.6022 2.0785 1.6285 9.0187 4.2914 4.4380 2.2170 2.1222 1.5253 2.5882 1.3268 1.4683 4.1833 1.3683 1.3989 11.6000 12.4621 12.0351 11.5485 5.1493 5.2063 5.6116 5.7524 5.8218 6.1201 6.1762 6.3222 6.3342 6.4615 6.4669 6.4974 6.5017 0.5716 0.7001 0.0601 0.3827 0.1750 0.7126 0.7860 0.2907 0.3312 0.0523 0.9925 0.2304 3.1039 0.4676 6.4942 1.2982 1.7124 35.4283 7.9375 0.8365 12.8723 2.2157 0.0395 0.6907 1.3957 9.2645 39.9814 4.3834 2.1345 3.8362 2.8926 94.8183 1.2434 0.7487 6.2878 26.9268 14.9677 21.3049 0.1751 0.3516 16.5262 49.8362 11.1661 37.7904 24.8036 8.4474 6.1987 5.4630 3.3763 12.6748 40.6316 7.2346 6.7846 3.5023 16.1296 5.9041 1.3425 9.1549 10.7293 2.5270 70.1457 14.3493 9.5233 20.3258 77.0083 10.0229 18.6006 3.4052 8.8961 11.0913 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