Gaussian 09 GINC-KIMIK2025 CBGUSER 000290884 EM64L-G09RevD.01 11-Apr-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 321.11499999999984 0 1 AuxInfo=1/0/N:16,17,14,15,18,12,13,8,9,20,19,10,11,2,1,7,5,6,4,3/E:(1,2)(3,4)(8,9)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:27ClClSOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;;s8;s5s7s8;s6s7s9;s4;s12;s8;s9;s14;s15s16;s13;s1s3s13;s2s3s18;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29296.inp" -scrdir="/scratch/" chk=000290884.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 000290884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 7 7 8 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 19 20 7 12 10 11 10 11 9 10 14 11 15 13 21 22 18 19 16 23 17 24 17 25 26 20 27 1.6836 1.6829 1.7459 1.7526 1.3809 1.463 1.1991 1.1986 1.447 1.4469 1.4247 1.5035 1.3778 1.5047 1.3778 1.4899 1.1143 1.1079 1.4467 1.3679 1.4161 1.0912 1.4161 1.0913 1.3892 1.0916 1.0916 1.3596 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 4 4 10 9 9 10 8 8 11 5 5 7 6 6 7 4 4 4 13 13 21 12 12 18 8 8 16 9 9 17 14 14 17 15 15 16 13 13 20 1 1 3 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 12 10 11 11 10 14 14 11 15 15 7 8 8 7 9 9 13 21 22 21 22 22 18 19 19 16 23 23 17 24 24 17 25 25 16 26 26 20 27 27 3 13 13 3 18 18 91.3335 113.1755 122.7763 121.2222 115.0153 109.6586 121.1749 129.1662 109.8267 121.172 129.0013 125.6853 131.466 102.8136 126.2059 131.1301 102.664 113.69 98.3651 109.8046 111.7029 112.935 109.3896 123.2101 124.1503 112.6222 117.7507 121.4427 120.8066 117.75 121.4346 120.8154 121.0744 118.8658 120.0598 121.078 118.859 120.063 112.9203 121.5171 125.5456 121.6138 126.8051 111.5805 121.2623 127.1953 111.5425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 12 12 7 7 7 4 4 11 11 4 4 10 10 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 4 4 21 21 22 22 12 12 19 19 12 12 18 18 8 8 23 23 9 9 24 24 14 14 25 25 13 13 27 27 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 20 20 7 7 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 1 13 2 18 10 11 13 21 22 5 8 5 8 6 9 6 9 11 15 11 15 5 7 5 7 16 23 16 23 6 7 6 7 17 24 17 24 18 19 18 19 18 19 20 27 20 27 1 3 1 3 17 25 17 25 16 26 16 26 15 26 15 26 2 3 2 3 -179.9724 0.3021 179.7866 -0.2132 -76.8678 115.0639 -73.7424 168.049 53.8689 11.7738 -170.1781 -179.4769 -1.4288 -9.5534 170.4856 -178.4941 1.5449 0.2101 -179.7687 -179.9817 0.0396 178.5699 0.6857 -1.2185 -179.1028 0.0648 -179.9634 179.8319 -0.1962 179.0302 -1.0116 -0.9933 178.965 -0.104 179.9059 179.9218 -0.0684 -23.8991 157.7288 86.3205 -92.0516 -149.8722 31.7557 -178.385 3.036 0.1555 -178.4235 -1.4975 178.2105 179.978 -0.314 -0.1031 179.9025 179.9249 -0.0696 0.0655 -179.9337 -179.9443 0.0565 0.0387 -179.9621 -179.9669 0.0323 -179.9237 0.0761 -1.4125 178.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53739 LenC2= 9002 LenP2D= 28329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00802 0.01051 0.01162 0.01295 0.01480 0.01629 0.01698 0.01813 0.01983 0.02029 0.02045 0.02065 0.02126 0.02157 0.02199 0.02208 0.02222 0.02570 0.02710 0.03800 0.04256 0.06066 0.07200 0.11788 0.14421 0.15210 0.15726 0.16000 0.16000 0.16003 0.20793 0.21500 0.22001 0.22738 0.23644 0.24326 0.24503 0.24613 0.24966 0.24998 0.25001 0.25014 0.25217 0.25745 0.28141 0.29882 0.30681 0.31045 0.31345 0.32160 0.32284 0.32823 0.33006 0.34619 0.34627 0.34653 0.34672 0.34819 0.35010 0.35731 0.37934 0.38046 0.38182 0.39509 0.40743 0.43109 0.46109 0.47847 0.48044 0.49166 0.49925 0.52512 0.97534 1.05119 RFO step: Lambda=-6.32668344D-08. 1 2 0.00091870 0.00000045 0.00000045 0.00000034 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 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 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 3.38289 3.36961 3.40884 3.42415 2.68099 2.85635 2.36608 2.36239 2.70825 2.71117 2.68169 2.83117 2.65010 2.83404 2.64983 2.84004 2.08557 2.08405 2.74565 2.61768 2.68301 2.06810 2.68322 2.06813 2.67856 2.06948 2.06950 2.59882 2.06338 1.53818 1.94786 2.15004 2.12500 1.98994 1.90403 2.11926 2.25988 1.90802 2.11808 2.25709 2.19133 2.27882 1.81294 2.20283 2.27154 1.80880 1.97198 1.74892 1.90058 1.95682 1.95822 1.91605 2.15261 2.17535 1.95470 2.05248 2.10754 2.12316 2.05289 2.10699 2.12330 2.11163 2.08784 2.08371 2.11202 2.08761 2.08355 1.97663 2.13859 2.16682 2.07729 2.22322 1.98257 2.08511 2.22538 1.97262 3.13778 0.01049 3.12385 -0.00588 -1.34243 2.01530 -1.06429 3.13380 1.12394 0.16942 -2.98529 3.11001 -0.04470 -0.15162 2.98423 -3.09543 0.04041 -0.00730 3.13596 3.13936 -0.00056 -3.12533 0.03031 0.01066 -3.11689 0.00255 -3.14155 -3.13284 0.00625 3.11678 -0.01875 -0.02665 3.12100 -0.00167 3.14083 -3.14124 0.00127 -0.85113 2.32845 1.10963 -1.99398 -3.00789 0.17168 -3.10005 0.09113 0.00785 -3.08416 -0.03093 3.09493 -3.13830 -0.01244 -0.00232 3.13834 -3.14139 -0.00073 0.00189 -3.13927 -3.14063 0.00140 0.00011 3.14127 -3.14055 0.00061 -3.12835 0.00023 -0.03727 3.09131 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00007 -0.00006 -0.00002 -0.00003 0.00004 -0.00017 -0.00006 -0.00003 0.00002 0.00003 0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00008 -0.00001 -0.00008 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00007 -0.00003 0.00004 -0.00008 -0.00001 0.00001 -0.00008 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00008 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00027 -0.00065 0.00042 0.00065 -0.00047 -0.00011 0.00021 0.00029 0.00028 0.00057 0.00022 0.00022 -0.00013 -0.00053 -0.00027 -0.00020 0.00006 -0.00012 -0.00001 -0.00012 -0.00001 -0.00023 0.00015 -0.00023 0.00015 0.00004 -0.00002 0.00004 -0.00002 0.00032 0.00004 0.00020 -0.00008 -0.00002 -0.00007 0.00011 0.00006 0.00057 0.00071 0.00052 0.00067 0.00046 0.00061 0.00014 -0.00004 0.00001 -0.00017 -0.00004 0.00037 0.00009 0.00050 -0.00004 -0.00003 0.00002 0.00003 0.00001 -0.00001 0.00007 0.00005 0.00002 0.00004 0.00000 0.00002 -0.00025 -0.00051 -0.00008 -0.00033 0.00006 0.00001 -0.00004 -0.00006 -0.00010 0.00021 0.00004 0.00001 -0.00004 -0.00009 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00005 0.00008 -0.00007 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00006 -0.00006 0.00000 -0.00009 -0.00011 0.00003 0.00008 0.00004 0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00006 -0.00006 -0.00005 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00018 -0.00022 0.00020 0.00066 0.00041 0.00010 0.00012 0.00012 0.00005 0.00027 0.00027 0.00049 0.00001 -0.00016 -0.00023 -0.00039 0.00017 0.00008 0.00008 -0.00002 -0.00016 -0.00039 -0.00005 -0.00029 -0.00004 0.00008 -0.00015 -0.00003 -0.00006 0.00012 0.00005 0.00022 0.00004 0.00009 -0.00007 -0.00002 0.00027 0.00039 0.00013 0.00025 0.00026 0.00038 0.00014 0.00025 0.00003 0.00014 -0.00016 0.00002 -0.00006 0.00012 0.00006 0.00005 -0.00006 -0.00006 -0.00002 -0.00002 -0.00007 -0.00007 -0.00003 -0.00003 -0.00002 -0.00003 0.00028 -0.00017 0.00018 -0.00028 -0.00001 -0.00004 -0.00006 -0.00009 -0.00006 0.00004 -0.00001 -0.00002 -0.00002 -0.00006 0.00004 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00012 0.00007 -0.00016 0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00014 0.00007 0.00000 0.00004 0.00004 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00029 -0.00083 0.00020 0.00085 0.00019 0.00029 0.00032 0.00041 0.00041 0.00062 0.00049 0.00050 0.00036 -0.00052 -0.00043 -0.00043 -0.00033 0.00006 0.00007 -0.00004 -0.00003 -0.00039 -0.00025 -0.00028 -0.00014 0.00000 0.00006 -0.00011 -0.00005 0.00026 0.00016 0.00025 0.00014 0.00003 0.00002 0.00004 0.00004 0.00084 0.00111 0.00065 0.00092 0.00073 0.00099 0.00027 0.00021 0.00004 -0.00003 -0.00021 0.00038 0.00003 0.00062 0.00002 0.00003 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00068 0.00010 -0.00061 3.38288 3.36957 3.40878 3.42406 2.68093 2.85639 2.36607 2.36237 2.70824 2.71111 2.68173 2.83118 2.65009 2.83407 2.64982 2.84007 2.08555 2.08404 2.74570 2.61765 2.68301 2.06811 2.68322 2.06813 2.67855 2.06948 2.06951 2.59882 2.06336 1.53819 1.94774 2.15011 2.12484 1.99001 1.90404 2.11923 2.25990 1.90800 2.11809 2.25709 2.19134 2.27884 1.81292 2.20287 2.27152 1.80879 1.97196 1.74878 1.90065 1.95682 1.95825 1.91609 2.15258 2.17539 1.95467 2.05249 2.10752 2.12317 2.05289 2.10696 2.12333 2.11164 2.08786 2.08368 2.11202 2.08765 2.08352 1.97660 2.13860 2.16684 2.07726 2.22323 1.98260 2.08510 2.22537 1.97264 3.13749 0.00966 3.12405 -0.00504 -1.34225 2.01559 -1.06398 3.13421 1.12435 0.17004 -2.98480 3.11051 -0.04433 -0.15214 2.98381 -3.09586 0.04008 -0.00724 3.13603 3.13933 -0.00059 -3.12572 0.03006 0.01037 -3.11703 0.00255 -3.14148 -3.13295 0.00620 3.11704 -0.01859 -0.02640 3.12115 -0.00164 3.14086 -3.14119 0.00131 -0.85028 2.32956 1.11028 -1.99306 -3.00717 0.17268 -3.09977 0.09134 0.00788 -3.08419 -0.03114 3.09531 -3.13827 -0.01182 -0.00230 3.13837 -3.14143 -0.00076 0.00188 -3.13930 -3.14063 0.00138 0.00010 3.14127 -3.14057 0.00060 -3.12832 -0.00045 -0.03717 3.09070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.005437 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333335e-07 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 1 2 3 3 4 4 5 6 7 7 8 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 19 20 7 12 10 11 10 11 9 10 14 11 15 13 21 22 18 19 16 23 17 24 17 25 26 20 27 1.7901 1.7831 1.8039 1.812 1.4187 1.5115 1.2521 1.2501 1.4331 1.4347 1.4191 1.4982 1.4024 1.4997 1.4022 1.5029 1.1036 1.1028 1.4529 1.3852 1.4198 1.0944 1.4199 1.0944 1.4174 1.0951 1.0951 1.3752 1.0919 -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 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 19 7 4 4 10 9 9 10 8 8 11 5 5 7 6 6 7 4 4 4 13 13 21 12 12 18 8 8 16 9 9 17 14 14 17 15 15 16 13 13 20 1 1 3 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 12 10 11 11 10 14 14 11 15 15 7 8 8 7 9 9 13 21 22 21 22 22 18 19 19 16 23 23 17 24 24 17 25 25 16 26 26 20 27 27 3 13 13 3 18 18 88.1315 111.6044 123.188 121.7537 114.0154 109.0929 121.4247 129.4817 109.3216 121.3568 129.3215 125.554 130.5668 103.874 126.213 130.1495 103.6365 112.9861 100.2059 108.8951 112.1175 112.1975 109.7818 123.3354 124.6381 111.9958 117.5986 120.7532 121.648 117.6221 120.7215 121.6563 120.9876 119.6246 119.3879 121.01 119.6114 119.3785 113.2524 122.5321 124.1496 119.0201 127.3811 113.5929 119.4679 127.505 113.023 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 12 12 7 7 7 4 4 11 11 4 4 10 10 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 4 4 21 21 22 22 12 12 19 19 12 12 18 18 8 8 23 23 9 9 24 24 14 14 25 25 13 13 27 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 19 19 20 20 7 7 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 1 13 2 18 10 11 13 21 22 5 8 5 8 6 9 6 9 11 15 11 15 5 7 5 7 16 23 16 23 6 7 6 7 17 24 17 24 18 19 18 19 18 19 20 27 20 27 1 3 1 3 17 25 17 25 16 26 16 26 15 26 15 26 2 3 2 179.7818 0.6012 178.9834 -0.3371 -76.9158 115.4682 -60.9796 179.5533 64.3971 9.7068 -171.0448 178.1907 -2.5609 -8.687 170.9839 -177.3553 2.3156 -0.4181 179.6773 179.8723 -0.0323 -179.0684 1.7366 0.6106 -178.5845 0.1458 -179.9974 -179.4986 0.3582 178.5783 -1.0743 -1.527 178.8203 -0.0959 179.9565 -179.9795 0.0729 -48.7659 133.4103 63.5771 -114.2466 -172.3396 9.8366 -177.6195 5.2215 0.4495 -176.7095 -1.772 177.3263 -179.8112 -0.7129 -0.1327 179.8137 -179.9881 -0.0417 0.1081 -179.8669 -179.9449 0.0801 0.0064 179.9814 -179.9401 0.0349 -179.2412 0.0131 -2.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.11499999999984 AuxInfo=1/0/N:16,17,14,15,18,12,13,8,9,20,19,10,11,2,1,7,5,6,4,3/E:(1,2)(3,4)(8,9)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:27ClClSOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;;s8;s5s7s8;s6s7s9;s4;s12;s8;s9;s14;s15s16;s13;s1s3s13;s2s3s18;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.765599 0.000000 2.994032 2.994132 0.000000 4.604659 5.549752 4.997450 0.000000 5.145135 7.769096 6.566804 2.908258 0.000000 6.197780 4.413846 5.236419 2.884163 4.670737 0.000000 4.994963 5.743989 5.287614 1.380899 2.357104 2.361996 0.000000 6.346948 7.279309 6.808131 3.639051 2.467048 3.569157 2.306368 0.000000 6.617021 6.356661 6.435212 3.630767 3.567778 2.464398 2.304844 1.424719 0.000000 5.319537 6.992361 6.174802 2.482737 1.199141 3.584016 1.446964 1.503542 2.394107 0.000000 5.861067 5.233049 5.452206 2.464124 3.581931 1.198584 1.446929 2.397526 1.504687 2.440892 0.000000 3.215157 5.296579 4.032375 1.462973 3.265627 3.829881 2.374296 4.438449 4.568004 3.170631 3.475044 0.000000 2.732217 3.973826 2.583799 2.472208 4.361881 3.702727 3.047896 4.993510 4.819666 4.029968 3.654216 1.489943 0.000000 7.269125 8.472705 7.905098 4.958051 3.172388 4.832642 3.661567 1.377825 2.441422 2.603035 3.707313 5.673744 6.237980 0.000000 7.735645 6.826738 7.252603 4.945914 4.832933 3.164695 3.659637 2.441376 1.377812 3.704327 2.602288 5.875785 5.957776 2.851121 0.000000 8.315767 8.830867 8.591474 5.997393 4.557184 5.215899 4.637146 2.391771 2.774897 3.843425 4.262770 6.784382 7.164293 1.416059 2.442598 0.000000 8.518173 8.106237 8.306050 5.992499 5.219668 4.550364 4.636379 2.774819 2.391771 4.261026 3.843660 6.867589 7.046988 2.442534 1.416083 1.389234 0.000000 3.975330 2.728968 2.582650 2.921028 5.247845 2.994838 3.364267 5.303896 4.731726 4.628026 3.407927 2.583426 1.446708 6.608620 5.672733 7.317717 6.924355 0.000000 1.683599 4.153070 1.745890 3.739077 5.076463 4.834819 4.158150 5.795781 5.721794 4.891040 4.744631 2.525716 1.367885 6.905747 6.780747 7.817292 7.763597 2.342323 0.000000 4.156234 1.682890 1.752570 4.254779 6.359000 3.889301 4.554568 6.250663 5.589390 5.729132 4.410663 3.747002 2.339596 7.475248 6.340835 8.056933 7.567999 1.359646 2.502409 0.000000 3.641711 5.738267 4.551622 1.963760 3.929539 4.524077 3.204369 5.342288 5.479534 3.993528 4.302639 1.114329 2.165545 6.575230 6.797438 7.724098 7.817216 3.104180 3.092840 4.250100 0.000000 2.877013 6.102397 4.433565 2.113284 2.638375 4.501154 2.609694 4.228746 4.677392 2.872810 3.889185 1.107876 2.175731 5.301335 6.008173 6.520328 6.812378 3.465318 2.755352 4.487437 1.813512 0.000000 7.383557 9.261419 8.404051 5.383188 3.051112 5.726446 4.212908 2.158147 3.439322 2.906127 4.554203 5.971120 6.676406 1.091175 3.942286 2.185995 3.430901 7.240535 7.259356 8.138128 6.816412 5.421844 0.000000 8.177525 6.427480 7.291330 5.363406 5.725203 3.040110 4.209927 3.439356 2.158159 4.550716 2.903698 6.306557 6.208001 3.942415 1.091303 3.431130 2.186216 5.668447 7.048050 6.209357 7.190852 6.596070 5.033574 0.000000 9.133700 9.847642 9.529529 7.013551 5.310974 6.303322 5.667422 3.378186 3.866479 4.752451 5.352905 7.758707 8.163396 2.165478 3.430484 1.091602 2.154251 8.369370 8.748726 9.077089 8.694837 7.410516 2.501948 4.331114 0.000000 9.460961 8.662439 9.065736 7.006088 6.307328 5.302394 5.666307 3.866430 3.378165 5.351134 4.752013 7.888389 7.978687 3.430480 2.165447 2.154308 1.091630 7.748021 8.662644 8.290764 8.842290 7.865971 4.330944 2.502080 2.482876 0.000000 4.921594 3.045325 3.646361 2.640704 5.242048 2.259970 3.089069 5.089813 4.362689 4.497770 2.911532 2.851364 2.221281 6.441600 5.266726 7.088758 6.599007 1.091179 3.357979 2.182731 3.268006 3.840978 7.149187 5.179215 8.170760 7.401322 0.000000 0.3949261 0.1667511 0.1366811 -18.78585 -14.09769 -10.04003 -10.03931 -9.98290 -9.97969 -9.97352 -9.94879 -9.94851 -9.94206 -9.94172 -9.93996 -9.93958 -9.93388 -9.91668 -9.22006 -9.21129 -7.74159 -7.04565 -7.03703 -7.03145 -7.03130 -7.02260 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-0.19228 -0.10302 -0.57327 -0.03136 0.15929 0.17320 -0.00084 -0.02447 -0.11996 0.01359 -0.11356 -0.00345 0.16714 -0.39288 -0.00995 -0.00413 -0.13419 -0.06316 -0.12348 -0.03721 -0.01803 0.00114 -0.01455 0.00811 -0.01175 0.01476 0.08326 -0.00682 -0.01693 0.00798 -0.00424 -0.01713 0.04309 -0.08048 -0.00301 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97462 1.00904 1.09671 0.90705 1.80289 1.79040 1.79559 0.22700 0.22758 0.22716 0.92888 0.77464 0.84094 0.93016 0.65516 0.75314 0.74382 1.22403 0.97460 1.00912 1.09704 0.90866 1.80254 1.78452 1.80179 0.22703 0.22799 0.22679 0.92459 0.70115 0.91815 0.92135 0.53094 0.89275 0.74105 1.22733 0.97790 1.00685 1.10009 0.77918 1.80495 1.79249 1.79938 0.20924 0.21110 0.20985 0.79164 0.63246 0.72384 0.72102 0.29814 0.50584 1.13250 0.85912 0.96174 0.93131 0.94389 1.31888 1.11742 0.16599 0.40039 0.34124 1.13245 0.85919 0.97695 0.83227 1.27092 1.07980 1.05677 0.40107 0.19472 0.34765 1.13245 0.85918 0.97644 0.83492 1.20649 1.17378 1.02920 0.33298 0.30001 0.31128 1.15936 0.83081 0.83887 0.71465 0.92032 0.98151 1.11306 0.17138 0.13166 0.35192 1.17430 0.81379 0.75156 0.48762 0.90525 0.89750 0.82837 -0.02031 -0.15804 0.14338 1.17430 0.81378 0.75138 0.49243 0.88450 0.92908 0.81646 0.00878 -0.19056 0.14903 1.17448 0.81386 0.79299 0.19369 0.86386 0.87783 0.77392 0.16037 0.08146 0.14011 1.17448 0.81387 0.79369 0.19568 0.89828 0.83163 0.78574 0.11465 0.11023 0.13137 1.17436 0.81403 0.74521 0.67464 0.80977 0.92065 0.88403 0.10127 0.11820 0.18952 1.17429 0.81411 0.75460 0.26505 0.85092 0.90153 0.87703 0.05753 -0.12208 -0.25875 1.17436 0.81400 0.75525 0.55300 0.89566 0.94376 0.78674 0.06629 0.17747 0.19026 1.17436 0.81400 0.75533 0.55323 0.89317 0.94674 0.78614 0.07708 0.15952 0.19600 1.17441 0.81413 0.75956 0.51380 0.91612 0.90621 0.79035 0.16024 -0.03114 0.20873 1.17441 0.81413 0.75963 0.51402 0.90023 0.93027 0.78195 0.08730 0.07943 0.17147 1.17431 0.81407 0.74999 0.47102 0.84387 0.87198 0.92758 0.09400 -0.02177 0.15877 1.17417 0.81399 0.72252 0.91515 0.92901 0.82743 0.90876 0.27789 0.13306 0.14004 1.17422 0.81408 0.74365 0.75051 0.91828 0.85675 0.88148 0.25758 0.04362 0.17165 0.50654 0.24162 0.50744 0.24295 0.51259 0.21745 0.51241 0.21723 0.51579 0.24126 0.51578 0.24112 0.50028 0.17907 3.4557 -0.7856 1.3889 3.8063 -114.3972 -138.1247 -137.8413 -9.8094 5.1484 -0.9485 15.7238 -8.0036 -7.7202 -9.8094 5.1484 -0.9485 288.8331 69.7839 -152.1892 61.9660 20.0725 -28.7143 57.7970 39.7764 -49.7875 3.9761 -6462.8313 -2339.1369 -1240.7138 -420.7634 670.0529 -407.5368 -123.8810 471.9623 -116.1455 -1444.9520 -1352.4825 -595.4931 -35.6643 161.3835 -95.9332 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 0 321.11499999999984 AuxInfo=1/0/N:16,17,14,15,18,12,13,8,9,20,19,10,11,2,1,7,5,6,4,3/E:(1,2)(3,4)(8,9)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:27ClClSOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;;s8;s5s7s8;s6s7s9;s4;s12;s8;s9;s14;s15s16;s13;s1s3s13;s2s3s18;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.969059 0.000000 3.097045 3.105105 0.000000 4.558888 5.807011 5.086124 0.000000 4.439414 7.899718 6.247947 2.948498 0.000000 6.031765 4.760446 5.214678 2.931327 4.738578 0.000000 4.583876 5.941323 5.099447 1.418718 2.389226 2.395901 0.000000 5.469354 7.370901 6.270876 3.679206 2.500426 3.601003 2.308287 0.000000 5.907050 6.512298 5.980390 3.671244 3.600476 2.495927 2.306946 1.419090 0.000000 4.606493 7.099045 5.790601 2.508507 1.252078 3.601024 1.433147 1.498190 2.376818 0.000000 5.439953 5.488994 5.236116 2.492679 3.599873 1.250122 1.434689 2.381445 1.499711 2.405380 0.000000 3.331713 5.426866 4.137078 1.511514 3.311826 3.907288 2.424162 4.471752 4.610154 3.204130 3.520239 0.000000 2.852090 4.094771 2.678246 2.513468 4.232752 3.736133 2.958356 4.794754 4.666931 3.859787 3.580238 1.502886 0.000000 6.227518 8.533032 7.255350 5.019396 3.206836 4.888176 3.686527 1.402371 2.460820 2.623548 3.718319 5.719189 6.026817 0.000000 6.992529 6.973533 6.739955 5.007813 4.889177 3.197050 3.684929 2.459878 1.402228 3.713774 2.623074 5.938467 5.820198 2.879927 0.000000 7.264319 8.889333 7.892162 6.062904 4.596278 5.270328 4.664386 2.413973 2.800405 3.860903 4.281688 6.835301 6.957781 1.419789 2.469609 0.000000 7.599062 8.192434 7.663799 6.058053 5.275225 4.587531 4.663614 2.799376 2.414246 4.278531 3.861769 6.926581 6.870510 2.469239 1.419899 1.417431 0.000000 4.094942 2.838445 2.669030 3.089392 5.327545 3.269354 3.507164 5.385328 4.865971 4.698019 3.608030 2.601851 1.452935 6.683838 5.820275 7.407140 7.039112 0.000000 1.790146 4.263368 1.803880 3.702986 4.650668 4.705557 3.843801 5.196343 5.209448 4.401743 4.421563 2.558139 1.385217 6.234644 6.257426 7.132752 7.142412 2.353182 0.000000 4.269551 1.783123 1.811981 4.384983 6.302602 4.058868 4.570993 6.119262 5.519410 5.637961 4.460754 3.782278 2.362191 7.307190 6.263759 7.883861 7.428573 1.375237 2.514778 0.000000 4.028827 5.720575 4.714953 2.023323 4.105626 4.520869 3.279538 5.437044 5.531165 4.115980 4.323697 1.103636 2.173858 6.700295 6.855326 7.831711 7.897337 2.965739 3.259210 4.192675 0.000000 2.833897 6.263223 4.487890 2.140220 2.702290 4.648651 2.712204 4.344412 4.809475 2.970784 4.004044 1.102831 2.174225 5.425514 6.170978 6.661805 6.973699 3.515739 2.715785 4.533445 1.805019 0.000000 6.258726 9.285718 7.720970 5.428375 3.062771 5.776017 4.226006 2.175753 3.453805 2.922565 4.555079 5.995744 6.439809 1.094394 3.974269 2.200924 3.468091 7.279626 6.556657 7.937156 6.948394 5.510801 0.000000 7.547363 6.607288 6.848969 5.409666 5.775181 3.049419 4.223653 3.452914 2.175299 4.549941 2.919899 6.359776 6.095817 3.974282 1.094407 3.468441 2.201121 5.829636 6.594200 6.170065 7.209629 6.751429 5.068585 0.000000 8.012460 9.877925 8.774597 7.086907 5.359873 6.359757 5.702420 3.410767 3.895393 4.784059 5.375754 7.815225 7.949244 2.179968 3.454040 1.095124 2.175283 8.448590 8.033662 8.879440 8.818820 7.557697 2.535434 4.365920 0.000000 8.540691 8.754444 8.410901 7.079692 6.364948 5.349124 5.701370 3.894380 3.410862 5.372546 4.784044 7.955262 7.814545 3.453691 2.179935 2.175191 1.095134 7.875889 8.048545 8.159920 8.921148 8.037135 4.365594 2.535476 2.492077 0.000000 5.053478 3.116255 3.725670 2.930533 5.565675 2.830543 3.497557 5.524246 4.859027 4.855407 3.443452 2.887199 2.238202 6.889552 5.783958 7.570064 7.099834 1.091893 3.377293 2.183892 3.040091 3.942984 7.549906 5.686747 8.647556 7.915275 0.000000 0.3647078 0.1757297 0.1492368 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= 219 219 219 220 223 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 10731 NPrTT= 53739 LenC2= 9051 LenP2D= 28425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 220 220 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2096.44181826056 -2096.11903787070 0.322780389860 -2096.76379518474 -0.644757314040 -2096.78441802898 -0.020622844243 -2096.85821167854 -0.073793649553 -2096.86547309972 -0.007261421184 -2096.86618331237 -0.000710212652 -2096.86624820874 -0.000064896368 -2096.86626182999 -0.000013621246 -2096.86626896888 -0.000007138890 -2096.86626786443 0.000001104449 -2096.86626934007 -0.000001475640 -2096.86626949278 -0.000000152711 -2096.86626960466 -0.000000111878 -2096.86626960787 -0.000000003213 -2096.86626960817 -0.000000000299 -2096.86626960809 0.000000000085 -2096.86626960806 0.000000000024 -2096.86626961 18 2.091096871873e+03 -8.680997973763e+03 2.627798453665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476693. IVT= 191392 IEndB= 191392 NGot= 939524096 MDV= 534873244 LenX= 534873244 LenY= 534816159 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35958337e+00 -3.09065575e-01 5.46433712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.005523287 0.042524077 0.036297253 -0.010576366 -0.051089282 -0.012481289 -0.025553221 -0.016892295 0.034547101 -0.004663477 0.005267994 -0.020539402 -0.007674650 0.076196117 0.018203536 -0.038205234 -0.055510631 -0.037692793 0.018876838 -0.011508242 0.009325263 -0.016922033 -0.003583224 -0.008406706 -0.012132274 0.014761915 -0.001468244 0.007255256 -0.080623941 -0.020044132 0.044115056 0.060224270 0.038729705 -0.011664083 0.018315087 -0.003396270 0.008541046 -0.006622404 -0.012526261 0.012383189 0.006076976 0.007650198 0.007000235 -0.013927937 -0.000856402 0.008694339 0.013467752 0.007668621 0.000503844 -0.017159219 -0.004612793 0.009003432 0.016524961 -0.012712278 0.008140672 -0.022138479 -0.026920667 0.009322828 0.029601440 0.001396591 -0.000190421 -0.000288685 0.007762610 -0.002495660 -0.000554572 -0.001473408 -0.000183933 0.002374637 0.000629927 -0.001291901 -0.001685425 -0.001076513 0.002434218 -0.000490601 0.000880832 0.002176289 -0.001312360 0.000612757 -0.001370699 -0.001947926 0.000502764 0.080623941 0.022465129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2096.89358949372 -2096.89359526573 -0.000005772013 -2096.89359490649 0.000000359237 -2096.89359534647 -0.000000439974 -2096.89359536122 -0.000000014757 -2096.89359536717 -0.000000005946 -2096.89359536733 -0.000000000158 -2096.89359536734 -0.000000000014 -2096.89359536734 0.000000000003 -2096.89359537 9 2.089743965128e+03 -8.662086253479e+03 2.619184411750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476693. IVT= 191392 IEndB= 191392 NGot= 939524096 MDV= 534873244 LenX= 534873244 LenY= 534816159 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.739873 -100.733122 -88.151361 -18.840177 -18.782628 -18.781468 -14.104494 -10.040301 -10.039694 -10.002977 -9.997805 -9.978550 -9.952399 -9.952088 -9.950810 -9.945876 -9.945569 -9.944141 -9.943851 -9.935487 -9.218499 -9.211828 -7.752414 -7.044788 -7.038217 -7.030108 -7.029990 -7.023333 -7.023291 -5.774825 -5.769999 -5.763054 -1.037401 -0.981990 -0.975894 -0.869872 -0.858446 -0.819154 -0.807186 -0.781232 -0.734816 -0.718598 -0.711548 -0.672908 -0.639388 -0.634803 -0.591663 -0.574297 -0.539788 -0.528101 -0.513296 -0.490336 -0.481508 -0.464394 -0.456801 -0.444938 -0.428794 -0.420664 -0.414588 -0.407425 -0.403635 -0.397880 -0.391787 -0.385432 -0.378166 -0.367841 -0.359814 -0.355392 -0.347359 -0.342562 -0.338150 -0.335677 -0.302645 -0.292231 -0.290666 -0.278407 -0.267178 -0.264311 -0.255677 -0.253539 -0.242898 -0.229482 -0.217494 -0.132426 -0.086104 -0.075931 -0.060220 -0.043964 -0.030788 -0.029590 -0.010093 -0.001629 0.015021 0.053378 0.079253 0.088641 0.092190 0.098495 0.105426 0.116318 0.121904 0.127072 0.146404 0.152893 0.158151 0.166244 0.177282 0.179095 0.188551 0.203410 0.212677 0.220118 0.226851 0.249732 0.254349 0.259786 0.262880 0.269442 0.272406 0.277684 0.284287 0.299649 0.307439 0.311951 0.316222 0.324991 0.331972 0.342673 0.343722 0.347959 0.352536 0.362823 0.369797 0.385072 0.386830 0.397132 0.399030 0.406612 0.411655 0.418237 0.419539 0.425091 0.436674 0.446994 0.460176 0.463840 0.479530 0.489362 0.511463 0.516929 0.523507 0.543832 0.555177 0.567785 0.577008 0.583897 0.586841 0.594683 0.609387 0.631535 0.647482 0.661582 0.671466 0.675848 0.679258 0.686678 0.699878 0.710581 0.717954 0.757088 0.761968 0.763153 0.782859 0.791600 0.803767 0.835271 0.847019 0.860114 0.876277 0.886619 0.894302 0.914029 0.922046 0.945643 0.949392 0.971045 0.980630 0.996057 1.025090 1.055089 1.067211 1.091711 1.111076 1.117073 1.138819 1.151758 1.168488 1.186081 1.253663 1.288732 1.332710 1.394939 1.430086 1.652045 1.696597 1.721230 5.059892 5.082178 5.196922 5.847197 5.852923 5.869041 5.872916 5.874586 5.877434 7.384618 8.779993 8.867141 22.224881 22.292940 22.443801 22.456956 22.525358 22.550585 22.552085 22.577255 22.627055 22.649988 22.661095 22.704089 22.757003 31.438227 41.476917 41.524456 41.543945 191.647478 217.674481 217.785366 137.016878 137.016877 121.095925 29.117722 29.116950 29.116790 22.045051 15.955428 15.955770 15.955324 15.956094 15.957259 15.951790 15.951135 15.955141 15.954670 15.954827 15.956277 15.956223 15.954378 21.398693 21.398558 18.392675 20.478961 20.478635 20.498307 20.498738 20.498422 20.498664 17.454167 17.460218 17.472094 2.339212 2.672480 2.717112 1.975556 1.966795 2.668917 1.667792 2.684836 1.849218 1.674024 1.982580 2.022311 1.972761 1.955367 1.764120 1.583313 1.597404 1.796131 1.670876 1.645671 1.595649 1.469979 1.555656 1.644872 1.525248 1.276555 1.431683 1.675446 2.026712 2.074534 2.253076 1.806189 1.503243 1.700264 1.504872 1.483777 1.732221 1.503984 1.878932 1.900438 2.358980 2.235494 2.443574 2.352937 1.636102 1.255985 2.335668 1.703525 2.118632 2.406446 1.806196 1.931679 1.581631 1.934489 2.981062 2.258192 1.998605 1.952945 2.740876 2.374717 2.517385 2.391592 1.709418 1.952635 2.100233 1.572429 1.445557 1.321762 1.397991 1.564337 1.414952 1.449392 1.427185 1.905725 1.491318 1.555354 1.494900 1.847284 1.371481 1.257449 1.876043 1.357363 1.489328 1.619548 1.596331 1.358720 1.573589 1.295103 1.700286 1.666625 2.459147 2.224225 1.605721 2.054890 1.882790 1.632525 1.732349 1.646354 1.688011 1.885314 1.593533 1.987801 2.060098 1.754592 1.779350 2.256784 2.251973 2.184075 2.243720 2.181315 2.386985 2.162998 2.015475 2.158929 1.975933 1.706614 2.991832 2.733536 2.522064 2.679419 2.553730 2.472845 2.470769 2.533424 2.745959 2.274441 2.374675 2.802060 2.585236 2.352122 2.962883 2.820766 3.091878 2.781067 2.984365 2.828779 2.772227 2.413325 2.592470 2.619878 2.747002 2.547671 2.597131 2.794237 2.634828 2.648792 2.853951 2.795735 2.891928 2.951023 2.799225 2.980031 2.958643 2.924131 2.893426 3.079153 3.203092 3.139669 3.230370 2.986395 2.986791 2.735351 3.351308 2.800083 3.208165 2.946531 2.752654 2.863268 2.972489 3.986521 2.877339 5.154366 5.274558 5.208448 13.834978 13.891065 13.872625 16.513931 16.513398 16.519071 16.548293 16.570905 16.550548 29.794567 34.843576 34.922365 57.411960 57.401630 57.402630 57.405980 57.409666 57.403244 57.397630 57.395977 57.405296 57.397830 57.393591 57.388209 57.386150 80.072524 105.844717 105.841336 105.841747 495.261997 561.917526 562.040621 2.089743965128D+03 PT3640.700S 2018-04-11T22:11:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O N C C C C C C C C C C C C C H H H H H H H 0.091196 0.083125 0.467651 -0.172478 -0.151773 -0.156730 -0.213533 0.176595 0.170829 0.127432 0.150373 -0.431674 0.685763 -0.356789 -0.355575 -0.212409 -0.212831 -0.083806 -0.842016 -0.611810 0.251841 0.249612 0.269956 0.270363 0.242943 0.243100 0.320645 0.00000 -18.78147 -14.10449 -10.04030 -10.03969 -10.00298 -9.99780 -9.97855 -9.95240 -9.95209 -9.95081 -9.94588 -9.94557 -9.94414 -9.94385 -9.93549 -9.21850 -9.21183 -7.75241 -7.04479 -7.03822 -7.03011 -7.02999 -7.02333 -7.02329 -5.77482 -5.77000 -5.76305 -1.03740 -0.98199 -0.97589 -0.86987 -0.85845 -0.81915 -0.80719 -0.78123 -0.73482 -0.71860 -0.71155 -0.67291 -0.63939 -0.63480 -0.59166 -0.57430 -0.53979 -0.52810 -0.51330 -0.49034 -0.48151 -0.46439 -0.45680 -0.44494 -0.42879 -0.42066 -0.41459 -0.40742 -0.40363 -0.39788 -0.39179 -0.38543 -0.37817 -0.36784 -0.35981 -0.35539 -0.34736 -0.34256 -0.33815 -0.33568 -0.30265 -0.29223 -0.29067 -0.27841 -0.26718 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-0.20577 -0.10017 -2.38899 -0.58383 -0.74667 -0.77033 0.76007 -1.61164 0.30274 0.41256 -0.71600 0.82566 0.84976 -0.38800 0.93140 -0.15809 0.19891 -1.49044 4.49707 0.68954 -0.12601 0.07682 0.70675 0.34834 -0.02665 0.17439 0.20446 -0.01648 -0.02737 -0.13438 -0.00737 0.02259 -0.05263 0.18628 -0.37379 0.04065 -0.00489 -0.12898 -0.10568 -0.00039 -0.02245 -0.00315 0.01600 -0.01256 0.00103 -0.00494 0.01655 0.09108 -0.00935 -0.02115 0.01399 0.02181 0.00822 0.04638 -0.07586 0.00770 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22399 0.97509 1.00934 1.09872 0.91741 1.80241 1.79141 1.79318 0.22744 0.22800 0.22768 0.91788 0.78078 0.80577 0.94313 0.72553 0.75147 0.74385 1.22399 0.97500 1.00951 1.09847 0.91876 1.80122 1.78393 1.80194 0.22757 0.22853 0.22703 0.90258 0.68656 0.91682 0.92228 0.58895 0.91357 0.74111 1.22725 0.97895 1.00630 1.10762 0.81104 1.80571 1.79248 1.79595 0.20941 0.21128 0.21043 0.79628 0.62888 0.67851 0.77938 0.36143 0.44542 1.13263 0.85900 0.97119 0.94265 0.92699 1.31439 1.08971 0.17934 0.41425 0.33892 1.13255 0.85911 0.98054 0.85568 1.25110 1.04156 1.07228 0.41501 0.21686 0.36621 1.13255 0.85910 0.98094 0.85675 1.19148 1.15180 1.02124 0.36010 0.31899 0.31346 1.15938 0.83080 0.83903 0.72102 0.93796 0.98153 1.08664 0.19896 0.11940 0.31919 1.17431 0.81381 0.75108 0.49701 0.89013 0.89413 0.83914 0.00277 -0.15551 0.10969 1.17431 0.81381 0.75111 0.50014 0.87426 0.92373 0.82415 0.02066 -0.17720 0.11924 1.17453 0.81389 0.79258 0.22035 0.84783 0.86751 0.77345 0.15872 0.07065 0.15057 1.17453 0.81391 0.79304 0.22406 0.87639 0.81874 0.79299 0.12602 0.10676 0.13097 1.17440 0.81402 0.74547 0.69912 0.79132 0.92083 0.88328 0.10291 0.12407 0.19096 1.17434 0.81413 0.75615 0.28457 0.83477 0.89517 0.87994 0.16626 -0.13025 -0.39026 1.17439 0.81403 0.75597 0.55989 0.87336 0.93686 0.79827 0.07993 0.17067 0.18296 1.17439 0.81402 0.75601 0.56025 0.87437 0.93462 0.79947 0.08485 0.15919 0.18839 1.17444 0.81416 0.75978 0.52553 0.89904 0.89346 0.80213 0.16047 -0.02275 0.20298 1.17444 0.81416 0.75987 0.52561 0.88626 0.91738 0.79074 0.10276 0.08629 0.15170 1.17435 0.81411 0.75359 0.47420 0.80859 0.86761 0.95036 0.14738 -0.02982 0.12511 1.17443 0.81395 0.71969 0.97818 0.88619 0.78431 0.87498 0.29669 0.16410 0.08008 1.17444 0.81408 0.74044 0.77583 0.89240 0.81685 0.83955 0.27176 0.05540 0.12587 0.50931 0.23980 0.50778 0.23468 0.51050 0.21917 0.51038 0.21889 0.51390 0.24497 0.51390 0.24490 0.50237 0.19359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O N C C C C C C C C C C C C C H H H H H H H 0.036919 0.029435 0.412589 -0.169077 -0.190897 -0.186406 -0.193910 0.183440 0.175787 0.129912 0.142590 -0.446386 0.715174 -0.346323 -0.345568 -0.209245 -0.209194 -0.085473 -0.772591 -0.506626 0.250891 0.257538 0.270335 0.270724 0.241130 0.241197 0.304039 0.00000 1.04947170e+00 -3.82607682e-01 6.61073850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6675 -0.9725 1.6803 3.2992 -113.0603 -139.8564 -138.1220 -10.3212 7.1568 -2.1645 17.2859 -9.5102 -7.7757 -10.3212 7.1568 -2.1645 229.2706 76.2352 -160.9028 44.5344 21.2115 -32.5997 40.9087 42.3826 -53.2525 5.9887 -5695.6931 -2392.4417 -1540.0709 -532.2611 578.4652 -498.8922 -84.2118 358.2707 -78.1017 -1315.8293 -1231.5313 -653.0323 -32.8438 125.8631 -114.8949 0 -2096.8935954 4.115E-9 2.034E-5 12.8516504,-7.0705769,-5.7810735,-7.6735798,5.3209008,-1.6092644 C01 [X(C13H7Cl2N1O3S1)] 1.0494717 -0.3826077 0.6610738 @ 0.000000667 0.000004128 -0.000002450 0.000001474 0.000018540 0.000013931 0.000054847 -0.000000602 -0.000013492 0.000063702 -0.000040310 -0.000064842 -0.000004460 0.000000152 0.000003909 -0.000001519 -0.000005067 0.000020981 -0.000018052 0.000024431 0.000013971 -0.000000692 0.000017649 -0.000004566 0.000017621 -0.000021861 0.000001170 -0.000004529 0.000001969 -0.000008376 -0.000056654 0.000005038 -0.000022440 -0.000024433 0.000014814 0.000047546 0.000024850 0.000015677 0.000023757 0.000005454 -0.000005841 -0.000006829 -0.000000752 -0.000001937 -0.000000339 -0.000001655 0.000003116 -0.000000731 -0.000001736 -0.000005701 0.000000697 0.000018235 -0.000009489 -0.000022125 -0.000048777 0.000004849 -0.000007414 -0.000055174 0.000003630 0.000031157 0.000020730 -0.000014467 -0.000009938 0.000001041 -0.000000611 -0.000006495 0.000000806 0.000001953 -0.000006837 -0.000005497 -0.000002645 0.000003502 0.000001994 -0.000002947 -0.000002671 0.000001432 -0.000000326 0.000007141 0.000011076 -0.000004141 0.000011783 321.11499999999984 AuxInfo=1/0/N:16,17,14,15,18,12,13,8,9,20,19,10,11,2,1,7,5,6,4,3/E:(1,2)(3,4)(8,9)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:27ClClSOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;;s8;s5s7s8;s6s7s9;s4;s12;s8;s9;s14;s15s16;s13;s1s3s13;s2s3s18;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000290884 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H7Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.11499999999984 0 1 AuxInfo=1/0/N:16,17,14,15,18,12,13,8,9,20,19,10,11,2,1,7,5,6,4,3/E:(1,2)(3,4)(8,9)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:27ClClSOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;;s8;s5s7s8;s6s7s9;s4;s12;s8;s9;s14;s15s16;s13;s1s3s13;s2s3s18;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30026.inp" -scrdir="/scratch/" chk=000290884-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 000290884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000047 0.108581 0.019381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.420352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.2642824179 238 544 238 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.11499999999984 AuxInfo=1/0/N:16,17,14,15,18,12,13,8,9,20,19,10,11,2,1,7,5,6,4,3/E:(1,2)(3,4)(8,9)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:27ClClSOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;;s8;s5s7s8;s6s7s9;s4;s12;s8;s9;s14;s15s16;s13;s1s3s13;s2s3s18;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.969059 0.000000 3.097046 3.105104 0.000000 4.558888 5.807010 5.086124 0.000000 4.439414 7.899718 6.247947 2.948499 0.000000 6.031765 4.760445 5.214677 2.931327 4.738579 0.000000 4.583876 5.941323 5.099447 1.418718 2.389226 2.395902 0.000000 5.469355 7.370901 6.270876 3.679207 2.500427 3.601004 2.308288 0.000000 5.907050 6.512298 5.980390 3.671244 3.600477 2.495927 2.306946 1.419090 0.000000 4.606494 7.099045 5.790602 2.508507 1.252078 3.601024 1.433146 1.498190 2.376818 0.000000 5.439953 5.488994 5.236116 2.492678 3.599874 1.250122 1.434689 2.381446 1.499711 2.405380 0.000000 3.331714 5.426865 4.137078 1.511514 3.311827 3.907288 2.424162 4.471753 4.610154 3.204131 3.520239 0.000000 2.852091 4.094770 2.678246 2.513467 4.232752 3.736132 2.958356 4.794754 4.666930 3.859787 3.580237 1.502886 0.000000 6.227518 8.533031 7.255350 5.019396 3.206836 4.888176 3.686527 1.402370 2.460821 2.623548 3.718319 5.719189 6.026817 0.000000 6.992530 6.973533 6.739955 5.007814 4.889178 3.197051 3.684929 2.459879 1.402228 3.713774 2.623075 5.938467 5.820198 2.879927 0.000000 7.264320 8.889333 7.892163 6.062904 4.596278 5.270328 4.664386 2.413973 2.800405 3.860904 4.281689 6.835302 6.957781 1.419790 2.469609 0.000000 7.599063 8.192434 7.663799 6.058052 5.275225 4.587531 4.663614 2.799376 2.414246 4.278531 3.861769 6.926582 6.870509 2.469239 1.419899 1.417431 0.000000 4.094942 2.838444 2.669030 3.089392 5.327546 3.269354 3.507164 5.385328 4.865971 4.698020 3.608030 2.601851 1.452935 6.683838 5.820275 7.407141 7.039112 0.000000 1.790146 4.263367 1.803881 3.702985 4.650668 4.705557 3.843801 5.196343 5.209448 4.401743 4.421564 2.558139 1.385217 6.234644 6.257427 7.132752 7.142412 2.353182 0.000000 4.269551 1.783122 1.811981 4.384983 6.302603 4.058867 4.570993 6.119263 5.519410 5.637962 4.460754 3.782278 2.362192 7.307190 6.263759 7.883862 7.428573 1.375237 2.514778 0.000000 4.028827 5.720575 4.714953 2.023323 4.105626 4.520870 3.279538 5.437044 5.531165 4.115980 4.323697 1.103636 2.173858 6.700295 6.855327 7.831712 7.897337 2.965740 3.259210 4.192676 0.000000 2.833897 6.263222 4.487890 2.140220 2.702290 4.648651 2.712204 4.344413 4.809475 2.970784 4.004044 1.102832 2.174225 5.425513 6.170978 6.661806 6.973699 3.515739 2.715784 4.533445 1.805019 0.000000 6.258727 9.285718 7.720970 5.428376 3.062771 5.776018 4.226007 2.175753 3.453806 2.922566 4.555080 5.995746 6.439810 1.094394 3.974270 2.200924 3.468091 7.279627 6.556658 7.937157 6.948395 5.510801 0.000000 7.547364 6.607288 6.848969 5.409666 5.775181 3.049420 4.223654 3.452914 2.175299 4.549941 2.919900 6.359776 6.095817 3.974282 1.094406 3.468441 2.201121 5.829636 6.594200 6.170065 7.209630 6.751430 5.068585 0.000000 8.012461 9.877924 8.774597 7.086907 5.359873 6.359757 5.702420 3.410767 3.895393 4.784059 5.375754 7.815225 7.949243 2.179968 3.454040 1.095123 2.175283 8.448590 8.033662 8.879440 8.818820 7.557697 2.535434 4.365920 0.000000 8.540692 8.754443 8.410900 7.079692 6.364948 5.349124 5.701370 3.894380 3.410863 5.372545 4.784045 7.955262 7.814545 3.453691 2.179934 2.175190 1.095135 7.875889 8.048545 8.159919 8.921149 8.037136 4.365595 2.535475 2.492077 0.000000 5.053478 3.116255 3.725670 2.930532 5.565675 2.830544 3.497557 5.524246 4.859027 4.855407 3.443452 2.887198 2.238201 6.889552 5.783959 7.570064 7.099834 1.091893 3.377292 2.183892 3.040091 3.942984 7.549907 5.686748 8.647556 7.915275 0.000000 C13H7Cl2NO3S 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 0 321.11499999999984 AuxInfo=1/0/N:16,17,14,15,18,12,13,8,9,20,19,10,11,2,1,7,5,6,4,3/E:(1,2)(3,4)(8,9)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:27ClClSOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4;;s8;s5s7s8;s6s7s9;s4;s12;s8;s9;s14;s15s16;s13;s1s3s13;s2s3s18;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3647078 0.1757297 0.1492368 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= 10731 NPrTT= 53739 LenC2= 9051 LenP2D= 28425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 219 219 219 220 220 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2096.47220650549 -2095.67258516134 0.799621344147 -2096.28888843862 -0.616303277277 -2096.83809656311 -0.549208124487 -2096.84024339779 -0.002146834688 -2096.88694353987 -0.046700142076 -2096.89185551222 -0.004911972350 -2096.89301401710 -0.001158504880 -2096.89327107797 -0.000257060873 -2096.89328708612 -0.000016008148 -2096.89329148024 -0.000004394125 -2096.89353179393 -0.000240313682 -2096.89353213893 -0.000000344999 -2096.89353195747 0.000000181453 -2096.89353221083 -0.000000253358 -2096.89353222335 -0.000000012517 -2096.89353222402 -0.000000000673 -2096.89353222413 -0.000000000111 -2096.89353222408 0.000000000055 -2096.89353222 19 2.089744318836e+03 -8.662087009881e+03 2.619184876403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477077. IVT= 191776 IEndB= 191776 NGot= 939524096 MDV= 534872860 LenX= 534872860 LenY= 534815775 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411293685. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.53D-14 1.19D-09 XBig12= 5.91D+02 1.29D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.53D-14 1.19D-09 XBig12= 2.58D+02 3.55D+00. 81 vectors produced by pass 2 Test12= 1.53D-14 1.19D-09 XBig12= 1.52D+00 2.50D-01. 81 vectors produced by pass 3 Test12= 1.53D-14 1.19D-09 XBig12= 2.08D-03 4.66D-03. 76 vectors produced by pass 4 Test12= 1.53D-14 1.19D-09 XBig12= 7.42D-07 7.44D-05. 26 vectors produced by pass 5 Test12= 1.53D-14 1.19D-09 XBig12= 1.03D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.19D-09 XBig12= 2.77D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 429 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.072 -21.564 218.988 26.558 -0.043 146.133 317.065 -87.965 534.745 60.696 -19.036 312.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2148.100S 2018-04-11T22:20:25.000+02:00 -100.73987 -100.73312 -88.15134 -18.84015 -18.78264 -18.78146 -14.10451 -10.04031 -10.03969 -10.00297 -9.99780 -9.97854 -9.95239 -9.95208 -9.95080 -9.94588 -9.94557 -9.94414 -9.94385 -9.93549 -9.21849 -9.21182 -7.75240 -7.04478 -7.03821 -7.03010 -7.02999 -7.02333 -7.02329 -5.77481 -5.76998 -5.76304 -1.03740 -0.98199 -0.97589 -0.86987 -0.85844 -0.81915 -0.80719 -0.78123 -0.73481 -0.71860 -0.71154 -0.67291 -0.63939 -0.63480 -0.59166 -0.57430 -0.53979 -0.52810 -0.51330 -0.49034 -0.48151 -0.46439 -0.45680 -0.44494 -0.42879 -0.42066 -0.41459 -0.40742 -0.40363 -0.39788 -0.39179 -0.38543 -0.37816 -0.36784 -0.35981 -0.35539 -0.34736 -0.34256 -0.33815 -0.33568 -0.30264 -0.29223 -0.29066 -0.27840 -0.26717 -0.26431 -0.25567 -0.25353 -0.24290 -0.22948 -0.21749 -0.13242 -0.08609 -0.07593 -0.06021 -0.04396 -0.03079 -0.02959 -0.01009 -0.00163 0.01503 0.05339 0.07925 0.08864 0.09220 0.09849 0.10544 0.11632 0.12191 0.12708 0.14639 0.15290 0.15815 0.16624 0.17731 0.17912 0.18855 0.20341 0.21269 0.22016 0.22685 0.24977 0.25432 0.25979 0.26285 0.26944 0.27240 0.27768 0.28429 0.29970 0.30745 0.31196 0.31625 0.32498 0.33197 0.34267 0.34373 0.34796 0.35254 0.36292 0.36985 0.38514 0.38684 0.39714 0.39905 0.40661 0.41163 0.41825 0.41956 0.42510 0.43668 0.44701 0.46025 0.46383 0.47953 0.48939 0.51149 0.51692 0.52351 0.54389 0.55517 0.56781 0.57698 0.58389 0.58684 0.59468 0.60939 0.63154 0.64751 0.66163 0.67148 0.67584 0.67927 0.68667 0.69991 0.71060 0.71797 0.75709 0.76196 0.76311 0.78284 0.79161 0.80378 0.83531 0.84705 0.86008 0.87627 0.88662 0.89431 0.91403 0.92207 0.94564 0.94939 0.97105 0.98068 0.99604 1.02516 1.05510 1.06719 1.09165 1.11109 1.11716 1.13882 1.15172 1.16851 1.18608 1.25371 1.28872 1.33269 1.39492 1.43010 1.65207 1.69658 1.72122 5.05991 5.08220 5.19692 5.84723 5.85295 5.86905 5.87293 5.87459 5.87743 7.38463 8.78001 8.86715 22.22488 22.29294 22.44380 22.45696 22.52536 22.55058 22.55209 22.57726 22.62706 22.64999 22.66110 22.70409 22.75701 31.43821 41.47694 41.52446 41.54395 191.64750 217.67449 217.78537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O N C C C C C C C C C C C C C H H H H H H H 0.036957 0.029429 0.412480 -0.169163 -0.190851 -0.186541 -0.193956 0.183381 0.175680 0.129790 0.142832 -0.446356 0.715256 -0.346231 -0.345414 -0.209277 -0.209219 -0.085506 -0.772492 -0.506572 0.250848 0.257539 0.270321 0.270688 0.241152 0.241217 0.304005 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 20 Cl Cl S O O O N C C C C C C C C C C C C C 0.036957 0.029429 0.412480 -0.169163 -0.190851 -0.186541 -0.193956 0.183381 0.175680 0.129790 0.142832 0.062032 0.715256 -0.075910 -0.074725 0.031875 0.031998 0.218499 -0.772492 -0.506572 0.00000 -8.70083357e-01 -2.62846697e-01 -9.26266623e-01 1.91071655e+02 -2.15644868e+01 2.18988049e+02 2.65580237e+01 -4.26503024e-02 1.46132890e+02 -6.6981 -5.6491 -0.0017 -0.0012 -0.0012 2.7997 9.5351 17.3822 35.2452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4466 17.3644 35.2412 68.5239 81.6904 106.6521 135.2854 140.6593 172.1429 178.2954 220.0177 231.4031 237.1809 282.1209 299.7028 318.1059 331.1235 352.1259 403.0537 417.4335 453.6212 461.9214 477.2548 500.1803 512.5670 559.6289 575.8846 634.8792 656.3762 675.6347 682.4574 688.3942 696.2150 780.3915 790.4119 820.9690 842.0950 853.9008 883.6823 907.9151 926.5358 949.6724 974.7336 989.6516 1007.4402 1014.2244 1034.3524 1059.6551 1086.7745 1164.5851 1168.2977 1180.5978 1192.1286 1216.7821 1271.2285 1284.0886 1331.9962 1356.3050 1414.9833 1452.5421 1453.1187 1458.9613 1483.9319 1563.8678 1611.8785 1618.2361 1642.7162 1684.0285 3030.5139 3100.5672 3141.7382 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