Gaussian 09 GINC-KIMIK2133 CBGUSER 000035583 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 378.83379999999994 0 1 AuxInfo=1/0/N:14,12,11,13,16,17,15,19,18,4,5,6,1,2,3,10,8,9,7/E:(5,6)(8,9)(10,11,12,13,14,15)(17,18)/CRV:5.3,6.3,7.3,16.2,17.2,18.2/rA:28ClClClClClClON2N2N2CCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s11;s7s11;s12;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22380.inp" -scrdir="/scratch/" chk=000035583.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 16 17 18 18 18 19 19 19 13 15 15 16 15 17 16 17 12 13 20 21 14 22 23 24 25 26 27 28 19 18 1.8107 1.8085 1.8098 1.8106 1.8086 1.8097 1.4209 1.3708 1.3449 1.3428 1.3447 1.3428 1.3429 1.3428 1.526 1.5219 1.0973 1.0973 1.5204 1.0963 1.0962 1.0973 1.0973 1.0946 1.0948 1.0945 1.4909 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 15 16 12 12 12 13 13 20 11 11 11 14 14 22 7 7 7 11 11 24 12 12 12 26 26 27 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 15 16 17 17 13 20 21 20 21 21 14 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 8 9 9 10 19 19 10 18 18 2 3 17 3 17 17 5 6 16 6 16 16 116.8233 113.5422 113.5437 113.3695 111.6742 110.2693 110.2235 109.4362 109.2374 105.826 111.4992 109.8942 109.8624 109.0316 109.2356 107.2149 108.8529 109.8667 110.0379 109.4423 109.2861 109.3384 111.0123 110.9943 110.2625 108.3117 108.0725 108.081 116.8248 116.8866 126.2886 126.6249 116.6788 116.6963 126.6311 116.6763 116.6926 105.5658 107.8708 110.8288 105.7866 115.7373 110.6119 105.5637 107.8767 110.8304 105.7892 115.7299 110.6121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 16 16 15 15 17 17 15 15 17 17 16 16 13 13 13 20 20 20 21 21 21 12 12 12 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 15 15 15 15 16 16 15 15 17 17 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 18 11 24 25 8 9 7 9 10 19 7 8 10 18 8 19 9 18 14 22 23 14 22 23 14 22 23 7 24 25 7 24 25 7 24 25 26 27 28 26 27 28 26 27 28 4 5 6 4 5 6 1 2 3 1 2 3 -179.1869 60.9872 -59.4489 179.9925 -0.0424 179.9748 0.0134 -0.0063 -179.9803 -179.9824 -0.0211 0.0234 179.9894 0.0081 179.9821 -0.0175 -179.9836 178.24 57.2251 -60.5095 -59.8571 179.1281 61.3935 56.6219 -64.3929 177.8724 -179.3468 -59.2578 60.4494 58.2716 178.3605 -61.9322 -57.1605 62.9284 -177.3644 -60.3421 60.182 179.9194 61.1748 -178.3011 -58.5637 178.0431 -61.4328 58.3047 -120.0184 0.1154 120.3776 60.005 -179.8612 -59.599 -119.9699 0.1708 120.4348 59.9996 -179.8597 -59.5957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 57711 LenC2= 9367 LenP2D= 27246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.79D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00475 0.00495 0.00866 0.00887 0.01399 0.01606 0.01784 0.02078 0.02424 0.02443 0.02448 0.02604 0.03654 0.03738 0.04488 0.04894 0.04928 0.05499 0.05578 0.05605 0.08135 0.08287 0.10653 0.11060 0.11089 0.11831 0.12048 0.12161 0.12412 0.13537 0.16000 0.16003 0.16018 0.18698 0.21667 0.21925 0.21970 0.22931 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25050 0.25230 0.25286 0.25315 0.25360 0.25389 0.25454 0.25763 0.27450 0.29125 0.29812 0.30028 0.30643 0.32761 0.33354 0.33981 0.33983 0.33998 0.34094 0.34107 0.34222 0.34272 0.34291 0.34887 0.36259 0.50470 0.51739 0.54602 0.56122 0.56133 0.56659 0.58623 RFO step: Lambda=-7.20023723D-07. 1 2 3 0.00159284 0.00000239 0.00000000 0.00000164 0.00000052 0.00000052 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 3.51915 3.48635 3.51865 3.52364 3.47289 3.52313 2.84875 2.55525 2.59443 2.55313 2.59226 2.56310 2.58446 2.56604 2.92614 2.88317 2.09065 2.09065 2.91691 2.09531 2.09532 2.08790 2.08785 2.08970 2.08972 2.08763 2.90013 2.90131 2.06017 1.99526 2.00149 1.99911 1.94206 1.91706 1.91710 1.90891 1.90904 1.86817 1.95579 1.91260 1.91261 1.91111 1.91110 1.85807 1.85548 1.88519 1.88555 1.96945 1.96948 1.89488 1.93775 1.93768 1.94141 1.87982 1.88231 1.88232 2.01226 2.08927 2.18166 2.19750 2.06997 2.01572 2.19135 2.06963 2.02220 1.90043 1.90638 1.89539 1.90043 1.96440 1.89620 1.90414 1.90412 1.89106 1.90402 1.96718 1.89249 -3.13692 1.02807 -1.01850 3.14121 -0.00222 -3.14157 0.00197 -0.00127 3.14063 -3.14075 -0.00119 -0.00045 -3.14128 -0.00012 3.14117 0.00106 -3.14128 -3.14098 1.01703 -1.01581 -1.02464 3.13337 1.10054 1.02567 -1.09951 -3.13234 3.14064 -1.07918 1.07682 1.01954 3.08290 -1.04428 -1.02130 1.04206 -3.08512 -1.04614 1.04451 3.14076 1.07988 -3.11265 -1.01640 3.11100 -1.08153 1.01472 -2.10231 0.00662 2.11638 1.03956 -3.13470 -1.02494 -2.10222 0.00323 2.10923 1.04006 -3.13768 -1.03167 -0.00003 0.00006 -0.00005 -0.00002 0.00007 -0.00006 0.00009 0.00026 -0.00015 0.00008 -0.00020 0.00011 -0.00002 -0.00005 0.00000 0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00004 -0.00004 0.00004 0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00005 -0.00011 0.00010 0.00001 -0.00010 0.00008 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00007 -0.00002 0.00000 0.00000 -0.00008 -0.00003 0.00008 0.00002 -0.00001 0.00002 -0.00003 -0.00006 0.00006 0.00006 -0.00006 0.00005 -0.00001 -0.00009 0.00003 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00004 -0.00004 -0.00003 -0.00001 -0.00007 0.00002 -0.00007 -0.00007 -0.00002 -0.00006 0.00016 -0.00021 0.00012 -0.00012 0.00004 -0.00011 0.00013 0.00010 -0.00004 -0.00012 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00006 0.00010 0.00008 -0.00036 -0.00003 -0.00003 0.00021 0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00003 -0.00008 -0.00019 -0.00016 0.00012 0.00011 0.00016 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00007 -0.00020 0.00013 -0.00015 0.00008 0.00007 -0.00013 0.00004 0.00009 -0.00003 -0.00018 -0.00008 -0.00003 0.00039 -0.00008 -0.00005 -0.00021 -0.00008 -0.00005 0.00045 -0.00008 0.00001 0.00001 0.00000 -0.00028 0.00027 0.00022 -0.00037 0.00036 -0.00017 -0.00046 0.00015 0.00012 -0.00027 -0.00013 0.00038 -0.00013 0.00025 0.00011 0.00012 0.00012 0.00013 0.00015 0.00014 0.00010 0.00012 0.00011 -0.00003 -0.00024 0.00016 -0.00002 -0.00024 0.00017 -0.00006 -0.00027 0.00013 -0.00001 0.00001 0.00000 -0.00006 -0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00009 0.00007 0.00025 -0.00056 -0.00040 -0.00022 -0.00003 0.00012 0.00027 -0.00038 -0.00023 -0.00008 -0.00028 -0.00011 -0.00032 -0.00019 -0.00008 -0.00034 0.00050 0.00074 -0.00045 0.00018 -0.00058 0.00028 -0.00020 -0.00029 0.00004 0.00015 0.00013 0.00013 0.00007 -0.00001 -0.00002 -0.00011 -0.00009 0.00003 0.00002 0.00011 -0.00058 -0.00052 -0.00008 0.00022 0.00021 0.00001 0.00008 0.00005 0.00003 0.00005 0.00006 -0.00029 -0.00006 0.00009 0.00008 -0.00009 -0.00012 0.00011 0.00000 0.00013 0.00007 -0.00029 -0.00033 0.00045 -0.00002 0.00003 0.00003 0.00009 -0.00006 -0.00008 -0.00023 0.00038 -0.00015 -0.00014 0.00011 0.00004 -0.00014 0.00007 0.00007 -0.00011 0.00022 0.00002 -0.00008 -0.00015 0.00011 -0.00007 0.00024 -0.00016 -0.00009 -0.00020 0.00029 -0.00067 -0.00039 -0.00103 -0.00142 0.00154 0.00146 -0.00168 0.00154 -0.00063 -0.00258 0.00069 0.00064 -0.00143 -0.00042 0.00170 -0.00077 0.00125 -0.00046 -0.00036 -0.00060 -0.00031 -0.00021 -0.00044 -0.00061 -0.00052 -0.00075 0.00052 0.00051 0.00063 0.00037 0.00036 0.00047 0.00066 0.00064 0.00076 0.00034 0.00046 0.00041 0.00035 0.00047 0.00042 0.00037 0.00049 0.00043 0.00244 0.00212 0.00208 0.00049 0.00017 0.00013 0.00097 0.00075 0.00064 -0.00090 -0.00112 -0.00124 -0.00035 -0.00009 -0.00039 -0.00026 -0.00010 -0.00040 0.00066 0.00053 -0.00034 0.00006 -0.00054 0.00017 -0.00008 -0.00019 0.00000 0.00003 0.00007 0.00007 0.00002 -0.00005 -0.00006 -0.00013 -0.00012 -0.00001 -0.00002 0.00005 -0.00047 -0.00045 -0.00043 0.00019 0.00018 0.00021 0.00009 0.00002 -0.00001 0.00008 0.00008 -0.00029 -0.00010 0.00006 0.00006 -0.00007 -0.00008 0.00014 -0.00009 -0.00006 -0.00009 -0.00017 -0.00023 0.00062 0.00000 0.00005 0.00000 0.00009 -0.00006 -0.00007 -0.00016 0.00018 -0.00002 -0.00029 0.00019 0.00010 -0.00026 0.00010 0.00016 -0.00014 0.00004 -0.00007 -0.00011 0.00024 0.00003 -0.00013 0.00003 -0.00024 -0.00013 0.00025 0.00021 -0.00066 -0.00038 -0.00102 -0.00170 0.00181 0.00168 -0.00205 0.00190 -0.00080 -0.00304 0.00084 0.00076 -0.00170 -0.00054 0.00208 -0.00090 0.00149 -0.00035 -0.00024 -0.00048 -0.00017 -0.00006 -0.00030 -0.00051 -0.00040 -0.00063 0.00049 0.00027 0.00078 0.00035 0.00012 0.00064 0.00060 0.00037 0.00089 0.00033 0.00047 0.00041 0.00029 0.00043 0.00037 0.00037 0.00052 0.00046 0.00235 0.00219 0.00233 -0.00007 -0.00023 -0.00009 0.00094 0.00087 0.00091 -0.00128 -0.00135 -0.00131 3.51881 3.48626 3.51826 3.52338 3.47279 3.52273 2.84941 2.55579 2.59409 2.55320 2.59172 2.56327 2.58439 2.56586 2.92614 2.88321 2.09072 2.09072 2.91693 2.09526 2.09526 2.08776 2.08773 2.08968 2.08969 2.08768 2.89965 2.90086 2.05973 1.99545 2.00167 1.99932 1.94215 1.91708 1.91709 1.90900 1.90912 1.86788 1.95568 1.91266 1.91267 1.91104 1.91102 1.85821 1.85539 1.88513 1.88547 1.96929 1.96926 1.89550 1.93775 1.93773 1.94141 1.87991 1.88225 1.88225 2.01210 2.08945 2.18164 2.19720 2.07016 2.01582 2.19109 2.06973 2.02236 1.90029 1.90643 1.89532 1.90032 1.96464 1.89623 1.90402 1.90415 1.89082 1.90389 1.96743 1.89270 -3.13758 1.02770 -1.01952 3.13951 -0.00041 -3.13990 -0.00008 0.00063 3.13983 3.13940 -0.00035 0.00031 3.14021 -0.00066 -3.13993 0.00015 -3.13978 -3.14134 1.01679 -1.01629 -1.02481 3.13331 1.10024 1.02516 -1.09990 -3.13298 3.14114 -1.07891 1.07761 1.01989 3.08303 -1.04364 -1.02071 1.04243 -3.08423 -1.04582 1.04498 3.14117 1.08017 -3.11221 -1.01603 3.11138 -1.08101 1.01518 -2.09996 0.00881 2.11871 1.03949 -3.13493 -1.02503 -2.10128 0.00410 2.11014 1.03877 -3.13903 -1.03299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000048 0.007315 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272770e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 16 17 18 18 18 19 19 19 13 15 15 16 15 17 16 17 12 13 20 21 14 22 23 24 25 26 27 28 19 18 1.8623 1.8449 1.862 1.8646 1.8378 1.8644 1.5075 1.3522 1.3729 1.3511 1.3718 1.3563 1.3676 1.3579 1.5484 1.5257 1.1063 1.1063 1.5436 1.1088 1.1088 1.1049 1.1048 1.1058 1.1058 1.1047 1.5347 1.5353 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 13 15 15 16 12 12 12 13 13 20 11 11 11 14 14 22 7 7 7 11 11 24 12 12 12 26 26 27 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 15 16 17 17 13 20 21 20 21 21 14 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 8 9 9 10 19 19 10 18 18 2 3 17 3 17 17 5 6 16 6 16 16 118.0389 114.3202 114.6768 114.5407 111.272 109.8392 109.8417 109.3727 109.3797 107.038 112.0584 109.5837 109.5846 109.4985 109.4978 106.4595 106.3111 108.0136 108.0343 112.8413 112.843 108.5686 111.0249 111.0212 111.2347 107.7058 107.8485 107.849 115.294 119.7063 124.9997 125.9072 118.6005 115.4923 125.5553 118.581 115.8637 108.8866 109.2276 108.5977 108.8865 112.5517 108.6445 109.0994 109.098 108.3496 109.0926 112.7111 108.4315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 15 15 15 13 13 16 16 15 15 17 17 15 15 17 17 16 16 13 13 13 20 20 20 21 21 21 12 12 12 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 13 13 13 15 15 15 15 16 16 15 15 17 17 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 11 24 25 8 9 7 9 10 19 7 8 10 18 8 19 9 18 14 22 23 14 22 23 14 22 23 7 24 25 7 24 25 7 24 25 26 27 28 26 27 28 26 27 28 4 5 6 4 5 6 1 2 3 1 2 -179.7323 58.9043 -58.3556 179.9782 -0.1273 -179.999 0.1128 -0.0728 179.9449 180.0484 -0.068 -0.0257 180.0179 -0.0069 -180.0241 0.0605 -179.982 -179.9651 58.2713 -58.2017 -58.7073 179.529 63.056 58.7666 -62.997 -179.47 179.9456 -61.8325 61.6975 58.4155 176.6373 -59.8326 -58.5164 59.7054 -176.7646 -59.9396 59.8461 179.9523 61.8728 -178.3415 -58.2353 178.2472 -61.9671 58.1392 -120.4534 0.3792 121.2595 59.5624 -179.6049 -58.7246 -120.4486 0.1849 120.8501 59.5908 -179.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 378.83379999999994 AuxInfo=1/0/N:14,12,11,13,16,17,15,19,18,4,5,6,1,2,3,10,8,9,7/E:(5,6)(8,9)(10,11,12,13,14,15)(17,18)/CRV:5.3,6.3,7.3,16.2,17.2,18.2/rA:28ClClClClClClON2N2N2CCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s11;s7s11;s12;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882135 0.000000 2.926635 2.885631 0.000000 5.879112 6.936738 5.085362 0.000000 6.936153 7.815711 6.928661 2.882113 0.000000 5.084331 6.928114 5.854709 2.926635 2.885684 0.000000 5.902584 4.955024 5.902882 5.902963 4.953927 5.901368 0.000000 5.104360 5.217958 5.099024 3.718853 2.910772 3.717808 2.313360 0.000000 3.718490 2.910918 3.718353 5.104927 5.217858 5.098444 2.313941 2.399469 0.000000 3.125576 4.036436 3.116270 3.125691 4.036514 3.116322 4.056409 2.399586 2.399564 0.000000 7.566151 5.926205 7.562250 8.240217 7.184349 8.245990 2.394367 4.703112 4.129681 6.294382 0.000000 8.158227 6.142920 8.162409 9.529549 8.657505 9.528710 3.756118 6.055073 5.023638 7.356863 1.526006 0.000000 6.080207 4.535553 6.083442 7.063619 6.354242 7.060698 1.420939 3.598688 2.620971 4.866107 1.521938 2.522005 0.000000 9.644395 7.656004 9.655990 10.733323 9.614854 10.727103 4.912116 7.219313 6.459923 8.737930 2.518092 1.520369 3.872791 0.000000 4.762915 4.251576 4.760856 4.763527 4.251649 4.760386 1.370793 1.344882 1.344662 2.685617 3.674479 4.893573 2.378235 6.171958 0.000000 4.342509 5.037461 4.334173 2.724129 2.799052 2.719808 3.503281 1.342834 2.681128 1.342861 5.885422 7.141652 4.625589 8.397958 2.248242 0.000000 2.724195 2.799135 2.719913 4.342767 5.037363 4.333874 3.503609 2.681061 1.342832 1.342766 5.468139 6.349413 3.963345 7.798040 2.248076 2.244275 0.000000 1.810693 1.808490 1.809795 5.280144 6.402780 5.268912 4.726963 4.171971 2.413222 2.413379 6.359643 6.968649 4.843513 8.476930 3.616329 3.613251 1.490910 0.000000 5.279625 6.402805 5.269343 1.810635 1.808572 1.809717 4.726380 2.413210 4.171986 2.413460 7.115733 8.458633 5.974299 9.630906 3.616493 1.490857 3.613209 4.826814 0.000000 8.174855 6.522478 7.846535 8.144129 7.065239 8.463522 2.630636 4.795026 4.553219 6.560301 1.097283 2.166310 2.152146 2.768799 3.929740 6.028201 5.850162 6.832916 7.157958 0.000000 7.869782 6.542583 8.180363 8.450590 7.051334 8.153053 2.618894 4.788262 4.560560 6.565281 1.097309 2.165750 2.149624 2.742739 3.927537 6.026620 5.859106 6.847343 7.153139 1.750672 0.000000 7.765792 5.804120 8.095451 9.782033 8.946484 9.513316 4.049688 6.261741 4.997341 7.352258 2.160817 1.096300 2.746230 2.144862 5.043952 7.257972 6.273992 6.757530 8.619780 3.072286 2.529113 0.000000 8.117548 5.828371 7.797095 9.538411 8.968198 9.804366 4.072511 6.285144 5.024288 7.378373 2.160321 1.096177 2.771620 2.147383 5.068804 7.282675 6.300758 6.784268 8.643580 2.509611 3.071310 1.764880 0.000000 5.557632 4.095826 6.017929 7.402718 6.730994 7.032925 2.069516 3.931206 2.586485 4.866588 2.152244 2.754614 1.097309 4.154929 2.675176 4.802762 3.856034 4.556389 6.196018 3.058567 2.495011 2.522802 3.113992 0.000000 5.990604 4.068847 5.544057 7.030962 6.731513 7.387469 2.071640 3.926485 2.567572 4.851598 2.150255 2.761800 1.097320 4.177310 2.666782 4.793422 3.836966 4.533732 6.189307 2.489009 3.055178 3.087062 2.558226 1.790438 0.000000 9.890309 8.142833 10.161377 10.933722 9.560139 10.686903 5.060437 7.311327 6.763600 8.960134 2.781299 2.168665 4.183951 1.094594 6.356300 8.529929 8.096240 8.859423 9.695166 3.134407 2.553244 2.500299 3.065973 4.353614 4.728518 0.000000 10.172696 8.163046 9.926380 10.715478 9.579833 10.948601 5.078651 7.331523 6.785040 8.982901 2.779830 2.168564 4.201266 1.094759 6.376633 8.551589 8.118720 8.882217 9.716613 2.579570 3.091934 3.064247 2.504796 4.723887 4.400830 1.774719 0.000000 10.167732 8.014394 10.182708 11.637626 10.635001 11.628882 5.838791 8.151792 7.172572 9.515375 3.468551 2.159163 4.674615 1.094483 7.034459 9.279409 8.489512 9.022889 10.564006 3.769624 3.751273 2.472234 2.473628 4.828573 4.850652 1.771815 1.772044 0.000000 0.2236903 0.1461046 0.0989654 -100.72734 -18.84275 -14.06590 -14.06497 -14.06421 -10.09300 -10.08902 -10.07699 -10.04951 -10.04790 -9.96756 -9.90547 -9.90393 -9.88810 -9.21543 -9.21532 -9.21383 -9.21195 -9.21182 -9.20715 -7.04217 -7.04206 -7.04074 -7.03867 -7.03854 -7.03418 -7.02700 -7.02688 -7.02648 -7.02637 -7.02518 -7.02485 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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-0.28618 0.20298 1.17459 0.81364 0.68837 1.20051 0.79332 0.89955 0.79293 0.20518 0.21522 0.16328 1.17459 0.81365 0.68811 1.20219 0.86395 0.83055 0.79173 0.21757 0.20406 0.16069 0.51570 0.26736 0.51559 0.26883 0.51846 0.28112 0.51849 0.27926 0.51645 0.25738 0.51635 0.25695 0.51495 0.26981 0.51493 0.26993 0.51535 0.26169 4.1320 -0.5580 0.0069 4.1695 -146.9375 -163.3956 -148.6790 -0.0541 0.0267 0.0051 6.0666 -10.3916 4.3250 -0.0541 0.0267 0.0051 298.6703 66.7670 0.1435 79.7095 16.5982 0.2081 68.9733 19.4804 0.0348 0.0187 -8146.1555 -4672.8979 -780.1217 192.4034 0.9593 166.8220 -0.0210 0.3685 0.2122 -2178.0048 -1461.2734 -896.6247 0.3672 0.1439 78.4959 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 0 378.83379999999994 AuxInfo=1/0/N:14,12,11,13,16,17,15,19,18,4,5,6,1,2,3,10,8,9,7/E:(5,6)(8,9)(10,11,12,13,14,15)(17,18)/CRV:5.3,6.3,7.3,16.2,17.2,18.2/rA:28ClClClClClClON2N2N2CCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s11;s7s11;s12;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015937 0.000000 3.036256 3.015719 0.000000 5.835300 6.948089 4.971325 0.000000 6.955650 7.895542 6.958189 3.016090 0.000000 4.966111 6.944704 5.811280 3.037679 3.015742 0.000000 5.999956 5.035723 6.004934 5.947773 4.959671 5.957955 0.000000 5.153471 5.279160 5.154680 3.785722 2.935466 3.793509 2.302097 0.000000 3.792406 2.936845 3.796277 5.135998 5.274142 5.137610 2.355529 2.434555 0.000000 3.135598 4.074081 3.131544 3.128632 4.075344 3.121582 4.073944 2.421391 2.413592 0.000000 7.777552 6.119265 7.781965 8.314552 7.179376 8.328966 2.427394 4.718625 4.237902 6.374000 0.000000 8.491669 6.444248 8.496139 9.660280 8.697317 9.674457 3.828208 6.125554 5.201481 7.517479 1.548447 0.000000 6.288231 4.673278 6.294274 7.202050 6.455701 7.211613 1.507492 3.690953 2.744121 4.990006 1.525709 2.537652 0.000000 9.992237 7.985969 9.995405 10.841011 9.613038 10.858643 4.991073 7.275100 6.645903 8.891328 2.564273 1.543561 3.914983 0.000000 4.845593 4.303221 4.848565 4.833884 4.303738 4.840991 1.352182 1.372913 1.371764 2.722336 3.698234 4.971977 2.453022 6.250968 0.000000 4.372958 5.102632 4.370838 2.762940 2.812561 2.764115 3.508000 1.351060 2.718260 1.367640 5.930891 7.256120 4.741621 8.494930 2.288683 0.000000 2.765655 2.816636 2.766229 4.356391 5.100240 4.351843 3.549032 2.727630 1.356335 1.357891 5.585803 6.548626 4.099832 8.001415 2.296727 2.292807 0.000000 1.862257 1.844899 1.861990 5.275973 6.491628 5.266651 4.842102 4.262536 2.487820 2.453554 6.571576 7.278831 5.045873 8.800264 3.718460 3.692073 1.535308 0.000000 5.286878 6.491445 5.282439 1.864629 1.837777 1.864360 4.785085 2.483087 4.252334 2.456087 7.199094 8.605057 6.139977 9.750551 3.712228 1.534681 3.685942 4.907795 0.000000 8.350908 6.694096 8.024879 8.173061 7.013343 8.512871 2.639127 4.772470 4.634608 6.601275 1.106326 2.187334 2.161379 2.801964 3.925685 6.031176 5.936210 7.014099 7.195215 0.000000 8.024879 6.699050 8.358423 8.503432 7.013812 8.195758 2.640093 4.775724 4.638163 6.606070 1.106323 2.187363 2.161467 2.802471 3.929014 6.035506 5.940477 7.018450 7.199671 1.779090 0.000000 8.143338 6.135836 8.472960 9.956063 9.028915 9.693969 4.140871 6.367250 5.201440 7.552958 2.185879 1.108793 2.769353 2.180489 5.150139 7.413176 6.506920 7.102146 8.808881 3.101304 2.541039 0.000000 8.463554 6.129519 8.143816 9.675441 9.028374 9.962703 4.139963 6.364476 5.197622 7.548191 2.185894 1.108796 2.768815 2.180483 5.147160 7.409221 6.502354 7.097052 8.804884 2.541412 3.101332 1.776383 0.000000 5.748911 4.209756 6.211469 7.518490 6.820129 7.154199 2.126828 4.002793 2.675076 4.966243 2.203914 2.839697 1.104868 4.272750 2.721624 4.898626 3.962975 4.731620 6.341912 3.104442 2.538537 2.617317 3.167843 0.000000 6.199725 4.201140 5.751016 7.140961 6.821455 7.519802 2.127081 4.000503 2.669542 4.960893 2.203917 2.838637 1.104844 4.271678 2.718172 4.894705 3.957218 4.725260 6.338407 2.539247 3.104542 3.167059 2.615544 1.794117 0.000000 10.223820 8.469335 10.488433 11.033527 9.537627 10.803909 5.141357 7.358431 6.948401 9.103363 2.828521 2.197773 4.240970 1.105820 6.434051 8.614465 8.294189 9.176498 9.798450 3.163788 2.614316 2.545310 3.106848 4.488947 4.831980 0.000000 10.481734 8.464728 10.222646 10.778673 9.535917 11.046035 5.139738 7.355062 6.945018 9.098713 2.827728 2.197733 4.240061 1.105831 6.430873 8.610174 8.290083 9.172247 9.793849 2.612880 3.163363 3.106845 2.545866 4.832111 4.487582 1.785920 0.000000 10.586701 8.405996 10.589697 11.781976 10.663915 11.799412 5.940290 8.240497 7.396405 9.716249 3.528739 2.199595 4.730887 1.104726 7.144353 9.417482 8.739192 9.402353 10.723138 3.817413 3.818193 2.524514 2.523897 4.964686 4.963020 1.786650 1.786664 0.000000 0.2149437 0.1424686 0.0964346 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= 240 240 240 240 240 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 12246 NPrTT= 57711 LenC2= 9307 LenP2D= 27016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.04D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 238 238 238 238 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3346.52208552442 -3346.02798670033 0.494098824081 -3346.70237284645 -0.674386146120 -3346.61173113992 0.090641706534 -3346.83138650447 -0.219655364549 -3346.85184867508 -0.020462170608 -3346.85717069157 -0.005322016488 -3346.85815296445 -0.000982272880 -3346.85821816326 -0.000065198815 -3346.85822508960 -0.000006926335 -3346.85878705680 -0.000561967203 -3346.85878678612 0.000000270676 -3346.85878735584 -0.000000569721 -3346.85878787421 -0.000000518371 -3346.85878793727 -0.000000063058 -3346.85878794113 -0.000000003858 -3346.85878794136 -0.000000000234 -3346.85878794138 -0.000000000011 -3346.85878794135 0.000000000026 -3346.85878794 19 3.337826560749e+03 -1.259987529431e+04 3.578441915596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795822. IVT= 218798 IEndB= 218798 NGot= 4160749568 MDV= 3619440915 LenX= 3619440915 LenY= 3619374938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62564583e+00 -2.19537900e-01 2.70193005e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015692126 0.000570110 -0.022916917 0.025420358 -0.003344773 0.000340443 -0.015709317 0.000157952 0.022971529 -0.010687956 -0.012077700 0.023123001 0.015052874 0.019155789 -0.000331700 -0.010950267 -0.011795316 -0.023192685 -0.037954403 0.025508209 0.000250873 0.000883873 0.011415230 0.000064792 -0.000471584 -0.011216141 -0.000043925 -0.009343580 -0.008715346 0.000036185 -0.006714786 0.005834026 -0.000434469 -0.001949006 0.000506707 -0.000121576 0.034336207 -0.018186914 0.000519983 0.005147141 -0.000874640 0.000298257 0.034143109 0.013780157 -0.000086168 0.002958966 0.015483808 0.000182808 0.006299840 -0.009159505 -0.000250959 -0.002674531 -0.021260476 -0.000076201 -0.015976308 0.015366902 0.000096158 0.000517607 0.003029614 0.005994779 0.000724050 0.003231454 -0.005973805 -0.001277929 -0.005805437 -0.005560335 -0.000952325 -0.005787412 0.005581026 -0.002067149 -0.006278723 -0.002764601 -0.002450007 -0.006377236 0.002499306 0.001114086 0.004676509 -0.005268681 0.001383227 0.004726888 0.005105346 0.006889935 -0.002563736 -0.000042463 0.037954403 0.011793474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3346.87997168197 -3346.87998535806 -0.000013676089 -3346.87998091907 0.000004438991 -3346.87998841822 -0.000007499150 -3346.87998870142 -0.000000283199 -3346.87998871138 -0.000000009960 -3346.87998871316 -0.000000001782 -3346.87998871330 -0.000000000141 -3346.87998871328 0.000000000022 -3346.87998871 9 3.336557579748e+03 -1.251808909761e+04 3.538597269875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795822. IVT= 218798 IEndB= 218798 NGot= 4160749568 MDV= 3619440915 LenX= 3619440915 LenY= 3619374938 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736484 -100.734864 -100.734856 -100.731277 -100.730937 -100.730874 -18.845786 -14.063296 -14.061526 -14.058369 -10.098900 -10.094714 -10.077783 -10.048311 -10.046367 -9.980126 -9.915655 -9.913641 -9.896109 -9.215194 -9.213395 -9.213379 -9.209983 -9.209467 -9.209404 -7.042159 -7.040324 -7.040321 -7.037039 -7.036365 -7.036309 -7.026818 -7.026350 -7.025106 -7.025098 -7.024655 -7.024643 -7.021584 -7.021206 -7.021144 -7.021030 -7.020753 -7.020682 -1.047193 -0.990190 -0.904717 -0.882595 -0.860036 -0.856664 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19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74388 1.22395 0.97505 1.01095 1.09815 0.91072 1.79665 1.80229 1.78733 0.22775 0.22723 0.22879 0.84638 0.91899 0.72438 0.80564 0.92972 0.61613 0.74388 1.22396 0.97508 1.01049 1.09962 0.90204 1.78704 1.79630 1.80315 0.22878 0.22767 0.22707 0.72101 0.84326 0.93107 0.60132 0.80928 0.93289 0.74388 1.22395 0.97505 1.01095 1.09818 0.91066 1.79659 1.80231 1.78738 0.22776 0.22722 0.22878 0.84554 0.91922 0.72507 0.80434 0.92972 0.61699 0.74388 1.22395 0.97503 1.01097 1.09762 0.91102 1.79629 1.80279 1.78722 0.22790 0.22711 0.22883 0.84018 0.92635 0.72265 0.81885 0.92308 0.61542 0.74388 1.22395 0.97517 1.01031 1.10155 0.90085 1.80238 1.78089 1.80315 0.22692 0.22939 0.22699 0.92343 0.64168 0.93191 0.89647 0.50060 0.92751 0.74388 1.22395 0.97503 1.01097 1.09765 0.91092 1.79598 1.80272 1.78759 0.22793 0.22711 0.22878 0.83625 0.92541 0.72762 0.81299 0.92131 0.62250 1.13238 0.85927 0.95660 0.87937 0.97716 1.19565 1.25068 0.13776 0.35885 0.43198 1.15978 0.83020 0.89689 0.74037 0.91906 1.14907 0.85512 -0.12631 0.25695 0.27021 1.15973 0.83026 0.89043 0.73561 1.06481 1.00247 0.87196 0.12555 0.05683 0.30102 1.15977 0.83021 0.89448 0.73570 1.12787 0.94258 0.85904 0.20612 -0.11658 0.26653 1.17427 0.81422 0.72532 0.61980 0.84845 0.88508 0.93825 0.03705 0.12130 0.20613 1.17430 0.81432 0.72356 0.61043 0.84745 0.88234 0.92274 0.05140 0.13703 0.18128 1.17448 0.81407 0.75324 0.63190 0.74191 0.84138 0.98267 0.02617 0.09041 0.22236 1.17425 0.81437 0.72489 0.68721 0.88077 0.90045 0.92126 0.16106 0.19405 0.22642 1.17438 0.81420 0.78948 0.25116 0.84902 0.88242 0.79243 0.01007 0.24014 0.17020 1.17443 0.81413 0.78193 0.26618 0.88824 0.88125 0.76655 -0.06105 0.03364 0.21411 1.17442 0.81415 0.78251 0.25724 0.87555 0.89685 0.76744 0.17860 -0.25257 0.20724 1.17479 0.81364 0.69513 1.16112 0.76800 0.86945 0.76075 0.18986 0.17133 0.17010 1.17478 0.81366 0.69481 1.16270 0.83611 0.80515 0.75898 0.18266 0.17730 0.17019 0.51097 0.27228 0.51099 0.27217 0.51344 0.28757 0.51343 0.28760 0.51200 0.25173 0.51198 0.25171 0.51043 0.27535 0.51042 0.27537 0.51083 0.26714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C H H H H H H H H H 0.126023 0.136107 0.126403 0.120865 0.152961 0.121383 -0.179679 0.048646 -0.038671 0.094281 -0.369869 -0.344849 -0.278591 -0.684736 0.026501 0.240582 0.298562 -0.774164 -0.776337 0.216746 0.216843 0.198995 0.198965 0.236277 0.236306 0.214219 0.214205 0.222027 0.00000 1.96585623e+00 -1.79035207e-01 -2.12252694e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9967 -0.4551 -0.0054 5.0174 -144.7446 -163.1212 -148.9901 -0.1768 0.0130 -0.0023 7.5407 -10.8359 3.2952 -0.1768 0.0130 -0.0023 343.8438 76.3904 -0.5767 90.7044 19.5572 -0.4029 76.2110 20.6841 -0.2516 -0.0025 -8363.8582 -4777.5450 -825.8387 117.9103 3.6995 59.3612 -0.9486 2.7772 -0.2074 -2250.0015 -1518.4560 -925.5728 -0.2056 1.2216 47.9761 0 -3346.8799887 8.07E-9 1.01E-4 5.6063288,-8.0562199,2.4498911,-0.1314269,0.0096521,-0.0017454 C01 [X(C9H9Cl6N3O1)] 1.9658562 -0.1790352 -0.0021225 @ 0.000010602 0.000021014 0.000030277 0.000037616 -0.000053174 -0.000002135 0.000019221 0.000016450 -0.000038363 0.000026794 -0.000012921 -0.000013909 -0.000007152 0.000079250 -0.000005715 0.000019722 0.000013315 0.000058048 0.000166453 0.000214625 0.000100006 0.000239226 -0.000130042 0.000161927 0.000096913 0.000315270 0.000012659 0.000160889 0.000042572 -0.000012035 0.000044010 -0.000051000 -0.000001121 -0.000038752 -0.000023673 -0.000007019 -0.000042728 -0.000125367 -0.000013439 -0.000006532 0.000020634 0.000000900 -0.000367029 -0.000270496 -0.000270749 -0.000235028 0.000062515 -0.000154892 -0.000188254 -0.000181911 0.000194569 -0.000041923 0.000056944 -0.000031618 0.000008007 -0.000090435 -0.000020163 -0.000002646 0.000026524 0.000018162 -0.000002871 0.000032940 -0.000013834 0.000006101 -0.000005291 -0.000006346 0.000005215 0.000005235 0.000009702 0.000026300 0.000019236 -0.000000969 0.000031094 0.000028504 0.000011237 0.000001874 0.000003614 -0.000014753 0.000006697 -0.000001420 0.000012055 0.000026182 -0.000012914 -0.000002485 378.83379999999994 AuxInfo=1/0/N:14,12,11,13,16,17,15,19,18,4,5,6,1,2,3,10,8,9,7/E:(5,6)(8,9)(10,11,12,13,14,15)(17,18)/CRV:5.3,6.3,7.3,16.2,17.2,18.2/rA:28ClClClClClClON2N2N2CCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s11;s7s11;s12;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035583 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H9Cl6N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.83379999999994 0 1 AuxInfo=1/0/N:14,12,11,13,16,17,15,19,18,4,5,6,1,2,3,10,8,9,7/E:(5,6)(8,9)(10,11,12,13,14,15)(17,18)/CRV:5.3,6.3,7.3,16.2,17.2,18.2/rA:28ClClClClClClON2N2N2CCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s11;s7s11;s12;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23158.inp" -scrdir="/scratch/" chk=000035583-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000111 0.029876 0.009654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.391786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2296.0542075807 256 564 256 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.83379999999994 AuxInfo=1/0/N:14,12,11,13,16,17,15,19,18,4,5,6,1,2,3,10,8,9,7/E:(5,6)(8,9)(10,11,12,13,14,15)(17,18)/CRV:5.3,6.3,7.3,16.2,17.2,18.2/rA:28ClClClClClClON2N2N2CCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s11;s7s11;s12;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015938 0.000000 3.036256 3.015719 0.000000 5.835299 6.948089 4.971325 0.000000 6.955649 7.895542 6.958189 3.016089 0.000000 4.966110 6.944704 5.811281 3.037679 3.015742 0.000000 5.999956 5.035724 6.004934 5.947773 4.959671 5.957955 0.000000 5.153472 5.279160 5.154681 3.785721 2.935466 3.793509 2.302097 0.000000 3.792406 2.936846 3.796278 5.135997 5.274141 5.137609 2.355529 2.434555 0.000000 3.135598 4.074082 3.131545 3.128632 4.075344 3.121581 4.073944 2.421391 2.413592 0.000000 7.777552 6.119265 7.781966 8.314551 7.179376 8.328966 2.427394 4.718625 4.237903 6.374001 0.000000 8.491670 6.444248 8.496139 9.660279 8.697317 9.674457 3.828208 6.125554 5.201481 7.517480 1.548447 0.000000 6.288231 4.673278 6.294275 7.202050 6.455701 7.211613 1.507492 3.690953 2.744122 4.990007 1.525709 2.537651 0.000000 9.992237 7.985969 9.995405 10.841010 9.613037 10.858643 4.991072 7.275099 6.645903 8.891329 2.564273 1.543561 3.914982 0.000000 4.845593 4.303221 4.848565 4.833884 4.303738 4.840991 1.352183 1.372913 1.371764 2.722336 3.698234 4.971977 2.453023 6.250968 0.000000 4.372958 5.102632 4.370838 2.762939 2.812561 2.764115 3.508000 1.351061 2.718259 1.367639 5.930891 7.256120 4.741621 8.494929 2.288683 0.000000 2.765655 2.816636 2.766229 4.356391 5.100240 4.351842 3.549033 2.727631 1.356335 1.357891 5.585804 6.548627 4.099833 8.001415 2.296727 2.292807 0.000000 1.862257 1.844899 1.861990 5.275972 6.491629 5.266651 4.842103 4.262537 2.487820 2.453555 6.571576 7.278832 5.045874 8.800265 3.718460 3.692073 1.535307 0.000000 5.286877 6.491446 5.282440 1.864629 1.837776 1.864361 4.785085 2.483087 4.252333 2.456087 7.199094 8.605057 6.139977 9.750551 3.712228 1.534681 3.685942 4.907795 0.000000 8.350908 6.694096 8.024879 8.173061 7.013343 8.512871 2.639127 4.772470 4.634608 6.601276 1.106326 2.187334 2.161379 2.801964 3.925686 6.031176 5.936211 7.014100 7.195215 0.000000 8.024879 6.699050 8.358423 8.503432 7.013812 8.195758 2.640093 4.775724 4.638164 6.606070 1.106324 2.187363 2.161467 2.802470 3.929014 6.035507 5.940478 7.018451 7.199671 1.779090 0.000000 8.143339 6.135836 8.472961 9.956062 9.028915 9.693969 4.140871 6.367250 5.201441 7.552959 2.185880 1.108793 2.769353 2.180488 5.150139 7.413176 6.506921 7.102147 8.808881 3.101304 2.541039 0.000000 8.463554 6.129520 8.143817 9.675441 9.028375 9.962703 4.139963 6.364477 5.197623 7.548192 2.185894 1.108796 2.768815 2.180482 5.147161 7.409221 6.502355 7.097053 8.804884 2.541412 3.101332 1.776383 0.000000 5.748912 4.209757 6.211469 7.518490 6.820129 7.154199 2.126828 4.002793 2.675077 4.966243 2.203914 2.839697 1.104868 4.272750 2.721623 4.898626 3.962975 4.731621 6.341911 3.104442 2.538537 2.617317 3.167844 0.000000 6.199725 4.201141 5.751016 7.140960 6.821454 7.519802 2.127080 4.000503 2.669543 4.960893 2.203916 2.838637 1.104844 4.271677 2.718172 4.894704 3.957219 4.725261 6.338406 2.539247 3.104541 3.167059 2.615544 1.794118 0.000000 10.223820 8.469335 10.488433 11.033526 9.537626 10.803908 5.141356 7.358430 6.948401 9.103363 2.828521 2.197773 4.240970 1.105820 6.434051 8.614465 8.294190 9.176498 9.798450 3.163787 2.614315 2.545310 3.106848 4.488947 4.831979 0.000000 10.481735 8.464729 10.222646 10.778672 9.535917 11.046035 5.139737 7.355061 6.945018 9.098713 2.827727 2.197733 4.240061 1.105831 6.430873 8.610174 8.290083 9.172247 9.793849 2.612880 3.163362 3.106844 2.545866 4.832112 4.487582 1.785920 0.000000 10.586701 8.405997 10.589698 11.781976 10.663915 11.799412 5.940290 8.240497 7.396406 9.716250 3.528739 2.199596 4.730887 1.104727 7.144353 9.417483 8.739193 9.402353 10.723138 3.817413 3.818193 2.524513 2.523897 4.964686 4.963021 1.786651 1.786665 0.000000 C9H9Cl6N3O 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 0 378.83379999999994 AuxInfo=1/0/N:14,12,11,13,16,17,15,19,18,4,5,6,1,2,3,10,8,9,7/E:(5,6)(8,9)(10,11,12,13,14,15)(17,18)/CRV:5.3,6.3,7.3,16.2,17.2,18.2/rA:28ClClClClClClON2N2N2CCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;;s11;s7s11;s12;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2149437 0.1424686 0.0964346 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= 12246 NPrTT= 57711 LenC2= 9307 LenP2D= 27016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.04D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 238 238 238 238 238 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3346.54470634577 -3345.96426541065 0.580440935119 -3346.76544584091 -0.801180430259 -3346.68246259840 0.082983242506 -3346.86347753531 -0.181014936904 -3346.87503190341 -0.011554368106 -3346.87906632044 -0.004034417022 -3346.87957539914 -0.000509078700 -3346.87964563225 -0.000070233111 -3346.87965506703 -0.000009434782 -3346.88000286542 -0.000347798387 -3346.88000196066 0.000000904753 -3346.88000311257 -0.000001151902 -3346.88000359290 -0.000000480332 -3346.88000369079 -0.000000097892 -3346.88000369584 -0.000000005050 -3346.88000369616 -0.000000000324 -3346.88000369622 -0.000000000056 -3346.88000369622 -0.000000000005 -3346.88000370 19 3.336557307407e+03 -1.251808830952e+04 3.538596790832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796234. IVT= 219210 IEndB= 219210 NGot= 4160749568 MDV= 3619440503 LenX= 3619440503 LenY= 3619374526 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549585805. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.77D-14 1.15D-09 XBig12= 3.76D+02 7.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.77D-14 1.15D-09 XBig12= 2.26D+02 3.24D+00. 84 vectors produced by pass 2 Test12= 1.77D-14 1.15D-09 XBig12= 1.89D+00 2.10D-01. 84 vectors produced by pass 3 Test12= 1.77D-14 1.15D-09 XBig12= 4.45D-03 4.87D-03. 67 vectors produced by pass 4 Test12= 1.77D-14 1.15D-09 XBig12= 5.15D-06 2.76D-04. 24 vectors produced by pass 5 Test12= 1.77D-14 1.15D-09 XBig12= 1.19D-09 3.43D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.15D-09 XBig12= 1.81D-13 6.09D-08. 1 vectors produced by pass 7 Test12= 1.77D-14 1.15D-09 XBig12= 2.69D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.55D-15 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.806 7.054 184.086 0.043 0.007 141.906 391.528 29.041 327.186 0.171 0.058 279.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1510.400S Fri May 5 13:02:20 2017 -100.73650 -100.73487 -100.73486 -100.73129 -100.73094 -100.73088 -18.84579 -14.06329 -14.06151 -14.05836 -10.09891 -10.09472 -10.07778 -10.04831 -10.04635 -9.98013 -9.91565 -9.91364 -9.89611 -9.21521 -9.21340 -9.21339 -9.20999 -9.20947 -9.20941 -7.04217 -7.04033 -7.04033 -7.03705 -7.03637 -7.03632 -7.02683 -7.02637 -7.02511 -7.02511 -7.02466 -7.02465 -7.02159 -7.02121 -7.02115 -7.02104 -7.02076 -7.02069 -1.04719 -0.99019 -0.90472 -0.88259 -0.86004 -0.85667 -0.77677 -0.77535 -0.77235 -0.77121 -0.75034 -0.70387 -0.69385 -0.66591 -0.61392 -0.58718 -0.56370 -0.56177 -0.54073 -0.51140 -0.48379 -0.47511 -0.45936 -0.45529 -0.44662 -0.43092 -0.43030 -0.42447 -0.40584 -0.40468 -0.37409 -0.36958 -0.35962 -0.34407 -0.33937 -0.33401 -0.31736 -0.31504 -0.31486 -0.31152 -0.30964 -0.30957 -0.30443 -0.30078 -0.29812 -0.29369 -0.28941 -0.28754 -0.28470 -0.27672 -0.27465 -0.27126 -0.25804 -0.25343 -0.14186 -0.12665 -0.10130 -0.09702 -0.06014 -0.04885 -0.04868 -0.02392 0.01652 0.03637 0.06394 0.07548 0.09799 0.11177 0.11503 0.12626 0.13053 0.13240 0.14418 0.15362 0.16427 0.16775 0.16780 0.17852 0.18271 0.19678 0.19815 0.22159 0.22713 0.24805 0.25153 0.25524 0.27045 0.27214 0.27470 0.28284 0.29271 0.29497 0.30016 0.30892 0.31168 0.31923 0.32781 0.33766 0.35551 0.35831 0.36199 0.36904 0.39468 0.41996 0.42471 0.42538 0.43426 0.43907 0.44790 0.45668 0.47165 0.49009 0.50434 0.53308 0.54348 0.54479 0.55613 0.56393 0.56791 0.59288 0.59943 0.61104 0.63119 0.63130 0.64695 0.66032 0.66097 0.68288 0.68836 0.70084 0.71480 0.72350 0.72887 0.74034 0.74427 0.75710 0.76534 0.77531 0.79449 0.79960 0.80216 0.81556 0.83386 0.85593 0.88976 0.91294 0.92660 0.93211 0.94876 0.97044 0.97664 0.98689 0.99734 1.01166 1.02779 1.06331 1.07067 1.08603 1.09249 1.10555 1.11770 1.13024 1.16322 1.22398 1.22963 1.31086 1.39223 1.42890 1.45465 1.70875 5.83693 5.84190 5.84533 5.84598 5.86224 5.86947 5.87291 5.87493 5.87971 5.87994 5.88557 5.88602 5.88639 5.89121 5.89134 5.89516 5.89707 5.90288 8.56104 8.64088 8.66269 8.69273 8.71867 8.74595 22.34727 22.38946 22.39226 22.46967 22.49441 22.51262 22.55266 22.62048 22.64498 31.42473 31.49455 31.50818 41.48681 217.43487 217.52519 217.54005 217.57022 217.60258 217.63445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C H H H H H H H H H 0.126059 0.136053 0.126437 0.120873 0.152917 0.121389 -0.179669 0.048594 -0.038829 0.094186 -0.369857 -0.344858 -0.278572 -0.684735 0.026527 0.240741 0.298698 -0.774196 -0.776348 0.216743 0.216838 0.198997 0.198966 0.236277 0.236305 0.214224 0.214210 0.222030 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 19 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C 0.126059 0.136053 0.126437 0.120873 0.152917 0.121389 -0.179669 0.048594 -0.038829 0.094186 0.063724 0.053105 0.194010 -0.034271 0.026527 0.240741 0.298698 -0.774196 -0.776348 0.00000 -1.97338811e+00 2.56432263e-02 -5.20211730e-04 2.32805892e+02 7.05434001e+00 1.84085975e+02 4.31905259e-02 6.58176627e-03 1.41906410e+02 -12.1243 -8.7077 0.0006 0.0014 0.0018 3.5796 4.2184 5.1898 32.4557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.5613 -7.7398 32.3558 44.3341 54.0607 62.7286 77.6060 100.7248 111.7091 136.9823 138.8567 160.1642 173.8586 180.7775 198.5225 218.5974 227.5267 235.7635 239.2518 251.6384 279.8763 282.2805 310.8523 331.4700 357.9328 381.5305 394.4826 433.5128 546.2203 608.1014 614.4425 650.0639 656.5606 736.5270 742.1954 746.7487 769.3842 777.0530 784.3369 799.0945 838.8733 877.5222 900.3589 906.7090 931.7085 1007.1619 1028.9786 1043.0432 1081.1894 1124.1807 1143.7146 1184.1491 1212.6507 1271.0456 1274.7805 1288.4851 1288.7800 1306.2506 1338.5158 1358.1093 1396.1930 1422.0574 1433.9625 1462.0923 1471.5392 1476.7878 1479.3246 1483.9768 1491.0890 2972.0466 2980.1908 2999.7080 3014.2504 3016.6175 3056.0277 3076.9714 3081.3570 3092.4167 26.6751 21.3310 5.7220 5.4420 1.6254 8.8205 21.7299 8.1115 2.9539 2.7124 6.7610 8.4908 9.8165 19.2003 10.9653 8.1316 5.9018 1.3860 9.7164 25.5420 22.9801 8.3235 20.5480 12.1658 7.3592 21.2173 7.9113 5.0832 8.1227 13.4811 10.3406 13.0358 12.8955 12.1965 1.0787 11.1903 12.0078 12.1116 12.1070 1.1410 12.5445 7.9310 13.5758 1.8889 1.1668 12.0294 7.0051 4.1720 2.2408 2.6710 1.4542 10.8940 1.3506 1.3942 1.1632 5.2886 1.0755 12.0380 1.5840 1.7917 1.2204 4.3070 11.1805 1.3176 1.1187 1.2872 1.0415 1.8955 1.1990 1.0590 1.0364 1.0601 1.0567 1.1009 1.1036 1.1016 1.0995 1.1085 0.0018 0.0008 0.0035 0.0063 0.0028 0.0204 0.0771 0.0485 0.0217 0.0300 0.0768 0.1283 0.1748 0.3697 0.2546 0.2289 0.1800 0.0454 0.3277 0.9529 1.0606 0.3908 1.1698 0.7876 0.5555 1.8197 0.7254 0.5629 1.4279 2.9372 2.3002 3.2456 3.2752 3.8982 0.3501 3.6766 4.1879 4.3088 4.3882 0.4293 5.2011 3.5983 6.4841 0.9149 0.5968 7.1894 4.3700 2.6742 1.5433 1.9888 1.1208 9.0002 1.1702 1.3271 1.1137 5.1731 1.0525 12.1020 1.6721 1.9471 1.4016 5.1317 13.5452 1.6596 1.4273 1.6540 1.3429 2.4594 1.5706 5.5115 5.4234 5.6203 5.6564 5.9024 6.0727 6.1450 6.1508 6.2455 0.0036 0.0010 0.0103 0.2010 0.2885 0.3191 0.0474 0.9730 0.4363 2.0638 0.3603 1.6754 2.6884 1.2025 0.6427 0.0852 0.4515 0.4589 1.4447 0.3930 0.0107 1.1793 2.4936 0.4160 0.4970 0.8360 1.1501 5.3345 12.9650 0.2206 7.0000 152.8552 96.6279 178.8993 18.2230 146.0741 0.1856 70.5057 20.4710 0.6681 3.3509 153.6759 5.1703 1.4913 0.5929 41.1383 4.6101 57.3197 10.5993 2.2978 2.3071 16.9317 0.0516 52.8012 0.0331 257.0796 0.2531 6.1644 80.9958 129.9536 2.5202 101.3906 307.0656 97.8158 18.0485 157.4159 13.7848 248.7782 70.4729 27.3325 32.9423 16.7702 22.1438 8.8106 3.5126 42.6467 43.9321 58.3116 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.10 0.03 0.16 0.00 0.00 -0.01 -0.10 -0.03 0.16 0.30 0.28 -0.29 0.00 0.00 0.40 -0.30 -0.27 -0.29 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 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