Gaussian 09 GINC-KIMIK2132 CBGUSER 000052379 EM64L-G09RevD.01 18-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 271.0099999999999 0 1 AuxInfo=1/0/N:11,9,10,8,15,13,12,14,16,17,2,1,3,4,6,5,7/E:(2,3)(6,7)(9,10)(11,12)(14,16)(15,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:23ClClOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s8;s8;s1s10;s2s9;s3s12s13;s11;s4s6s15;s5s7s15;s9;s10;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17436.inp" -scrdir="/scratch/" chk=000052379.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 000052379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 15 15 12 13 14 21 16 22 17 23 16 17 9 10 11 13 18 12 19 15 20 14 14 16 17 1.7259 1.7257 1.3656 0.9729 1.3537 0.981 1.3554 0.981 1.2209 1.2221 1.3948 1.3949 1.4545 1.3949 1.0884 1.3949 1.0884 1.3558 1.089 1.3947 1.3949 1.4876 1.4849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 17 9 9 10 8 8 13 8 8 12 8 8 15 1 1 10 2 2 9 3 3 12 11 11 16 4 4 6 5 5 7 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 23 10 11 11 13 18 18 12 19 19 15 20 20 10 14 14 9 14 14 12 13 13 16 17 17 6 15 15 7 15 15 108.4437 111.9918 111.9406 119.9931 119.9734 120.0335 120.0069 119.9781 120.015 120.0047 119.9764 120.0189 127.2237 113.178 119.5804 118.8847 121.1176 119.9977 118.9148 121.0939 119.9912 119.9867 120.0067 120.0064 116.9149 119.8874 123.1878 123.9524 110.22 125.8203 123.8916 111.7371 124.3687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 23 23 10 10 11 11 9 9 11 11 9 9 10 10 8 8 18 18 8 8 19 19 8 8 20 20 1 1 10 10 2 2 9 9 11 11 17 17 11 11 16 16 3 3 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 14 14 16 16 17 17 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 12 13 6 15 7 15 13 18 13 18 12 19 12 19 15 20 15 20 2 14 2 14 1 14 1 14 16 17 16 17 3 13 3 13 3 12 3 12 4 6 4 6 5 7 5 7 0.084 179.9411 -0.4383 -179.5084 -0.2577 -179.7017 0.0151 -179.9582 179.9799 0.0066 -0.0189 -179.9675 -179.9838 0.0676 -90.001 88.4406 89.9638 -91.5946 -179.8556 -0.0033 0.1177 179.97 -179.9951 0.0109 -0.0465 179.9595 178.3498 -2.7596 -0.0029 178.8877 -0.1358 -179.9929 179.8581 0.0009 -0.0128 179.8443 -179.8619 -0.0047 149.0393 -30.0094 -29.8114 151.1399 149.4416 -29.9993 -31.7405 148.8186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 7503 NPrTT= 38048 LenC2= 6421 LenP2D= 20921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00776 0.01275 0.01654 0.01914 0.02104 0.02149 0.02155 0.02156 0.02158 0.02162 0.02164 0.02177 0.02240 0.02277 0.02300 0.02372 0.02932 0.05855 0.06683 0.14117 0.14599 0.15691 0.15983 0.16114 0.16515 0.17543 0.21362 0.23282 0.23692 0.23884 0.24344 0.24803 0.24997 0.25073 0.25182 0.25615 0.26153 0.28008 0.29447 0.32342 0.32929 0.34808 0.34894 0.35047 0.35785 0.37951 0.42307 0.42637 0.44597 0.45933 0.46507 0.48094 0.48345 0.49781 0.51131 0.51247 0.52400 0.52811 0.53970 0.74245 0.81650 0.93879 RFO step: Lambda=-8.99712447D-08. 1 2 3 0.00168689 0.00000193 0.00000000 0.00000154 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.46213 3.41305 2.60628 1.88279 2.63958 1.88010 2.63441 1.88226 2.37235 2.37476 2.70337 2.70077 2.76230 2.64333 2.06879 2.63566 2.06522 2.60869 2.08132 2.68821 2.68158 2.82531 2.81932 1.92421 1.90358 1.90529 2.06511 2.02521 2.19259 2.11624 2.09002 2.07680 2.07606 2.10219 2.10422 2.33767 1.98697 1.95768 2.09647 2.02988 2.15676 2.09517 2.07449 2.11349 2.16102 2.08382 2.03828 2.01813 2.19677 2.06792 2.13057 1.95566 2.19511 2.12080 1.94167 2.21985 -0.00092 -3.13044 -0.05247 -3.13234 -0.08612 3.09694 -0.03345 3.12543 3.13195 0.00765 0.02457 -3.07686 3.13984 0.03841 -2.87693 0.21547 0.29045 -2.90034 -3.13088 0.01980 -0.00645 -3.13895 -3.13031 -0.00253 -0.02893 3.09885 -3.12287 0.04862 0.06730 -3.04439 -0.01296 3.11686 -3.14122 -0.01140 0.00046 -3.12991 3.13307 0.00270 2.81278 -0.26435 -0.35639 2.84967 2.25049 -0.84673 -0.86043 2.32554 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 0.00003 0.00007 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00007 0.00006 -0.00003 0.00004 -0.00001 -0.00002 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00004 0.00010 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00006 -0.00010 -0.00013 0.00016 -0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00011 -0.00003 -0.00007 -0.00003 -0.00002 0.00008 0.00004 0.00005 -0.00008 0.00005 0.00002 0.00028 -0.00007 0.00013 -0.00007 0.00005 -0.00002 0.00002 -0.00005 -0.00004 -0.00005 0.00000 -0.00002 -0.00065 -0.00062 -0.00068 -0.00065 -0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00019 -0.00006 -0.00023 -0.00001 0.00002 -0.00003 0.00000 0.00006 0.00003 0.00004 0.00001 0.00104 0.00067 0.00119 0.00082 -0.00231 -0.00253 -0.00249 -0.00271 0.00012 -0.00006 -0.00002 0.00003 -0.00010 -0.00004 -0.00015 -0.00001 0.00002 0.00008 -0.00003 -0.00001 -0.00012 0.00001 -0.00001 -0.00002 0.00003 0.00007 0.00001 0.00001 -0.00002 -0.00006 -0.00005 0.00007 0.00003 -0.00001 0.00006 0.00011 -0.00018 -0.00003 0.00000 0.00003 -0.00009 -0.00008 0.00017 -0.00018 -0.00004 0.00021 -0.00007 -0.00001 0.00008 -0.00004 0.00002 0.00002 -0.00002 0.00007 -0.00005 0.00012 -0.00021 0.00008 0.00000 0.00002 -0.00003 -0.00001 0.00027 -0.00026 0.00000 0.00005 -0.00005 0.00013 0.00020 0.00010 -0.00018 -0.00004 0.00001 0.00016 0.00012 0.00013 -0.00009 -0.00008 0.00008 -0.00030 0.00029 -0.00010 0.00012 0.00015 -0.00002 0.00001 0.00004 -0.00004 0.00002 -0.00006 -0.00021 -0.00007 0.00018 0.00031 -0.00002 -0.00007 0.00006 0.00001 -0.00008 -0.00004 -0.00011 -0.00007 0.00127 0.00146 0.00114 0.00133 -0.00068 -0.00080 -0.00055 -0.00066 0.00008 -0.00009 0.00001 0.00002 -0.00008 -0.00003 -0.00018 0.00001 0.00002 0.00008 -0.00005 0.00002 -0.00014 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00012 0.00002 0.00002 0.00013 -0.00001 0.00004 0.00015 -0.00020 -0.00002 -0.00002 0.00004 -0.00005 -0.00002 0.00007 -0.00031 0.00012 0.00019 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00023 -0.00024 0.00001 -0.00003 -0.00001 0.00005 0.00003 0.00032 -0.00034 0.00005 0.00007 0.00023 0.00006 0.00034 0.00004 -0.00013 -0.00005 0.00003 0.00011 0.00009 0.00008 -0.00009 -0.00010 -0.00056 -0.00092 -0.00039 -0.00075 0.00007 0.00012 -0.00001 0.00004 0.00003 -0.00003 0.00003 -0.00002 -0.00023 -0.00027 0.00012 0.00009 -0.00003 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00007 -0.00006 0.00230 0.00213 0.00233 0.00215 -0.00300 -0.00333 -0.00304 -0.00337 3.46221 3.41296 2.60629 1.88281 2.63950 1.88007 2.63423 1.88227 2.37238 2.37484 2.70331 2.70079 2.76217 2.64333 2.06878 2.63561 2.06522 2.60871 2.08132 2.68821 2.68157 2.82519 2.81934 1.92423 1.90370 1.90528 2.06515 2.02537 2.19239 2.11621 2.09000 2.07685 2.07601 2.10217 2.10430 2.33736 1.98709 1.95787 2.09643 2.02988 2.15679 2.09515 2.07451 2.11350 2.16100 2.08386 2.03826 2.01836 2.19653 2.06792 2.13054 1.95565 2.19516 2.12083 1.94199 2.21952 -0.00086 -3.13038 -0.05224 -3.13228 -0.08578 3.09698 -0.03358 3.12538 3.13198 0.00776 0.02465 -3.07678 3.13975 0.03831 -2.87749 0.21455 0.29006 -2.90108 -3.13081 0.01992 -0.00646 -3.13892 -3.13028 -0.00256 -0.02890 3.09883 -3.12311 0.04835 0.06742 -3.04430 -0.01299 3.11682 -3.14120 -0.01139 0.00044 -3.12991 3.13300 0.00265 2.81508 -0.26222 -0.35406 2.85182 2.24749 -0.85006 -0.86347 2.32217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000022 0.007689 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645111e-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 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 15 15 12 13 14 21 16 22 17 23 16 17 9 10 11 13 18 12 19 15 20 14 14 16 17 1.8321 1.8061 1.3792 0.9963 1.3968 0.9949 1.3941 0.996 1.2554 1.2567 1.4306 1.4292 1.4617 1.3988 1.0948 1.3947 1.0929 1.3805 1.1014 1.4225 1.419 1.4951 1.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 16 17 9 9 10 8 8 13 8 8 12 8 8 15 1 1 10 2 2 9 3 3 12 11 11 16 4 4 6 5 5 7 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 23 10 11 11 13 18 18 12 19 19 15 20 20 10 14 14 9 14 14 12 13 13 16 17 17 6 15 15 7 15 15 110.249 109.0669 109.165 118.3219 116.0362 125.6262 121.2514 119.7493 118.9921 118.9495 120.4469 120.5632 133.9388 113.8451 112.1669 120.1188 116.3036 123.5732 120.0442 118.8597 121.0941 123.8176 119.3943 116.7847 115.6302 125.8657 118.4828 122.0726 112.051 125.7708 121.5132 111.2496 127.1881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 21 21 22 22 23 23 10 10 11 11 9 9 11 11 9 9 10 10 8 8 18 18 8 8 19 19 8 8 20 20 1 1 10 10 2 2 9 9 11 11 17 17 11 11 16 3 3 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 14 14 16 16 17 17 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 12 13 6 15 7 15 13 18 13 18 12 19 12 19 15 20 15 20 2 14 2 14 1 14 1 14 16 17 16 17 3 13 3 13 3 12 3 12 4 6 4 6 5 7 5 -0.0525 -179.3613 -3.0061 -179.4697 -4.9343 177.4416 -1.9166 179.0741 179.4476 0.4383 1.4076 -176.2912 179.8995 2.2007 -164.836 12.3455 16.6415 -166.177 -179.3862 1.1346 -0.3696 -179.8488 -179.3535 -0.1452 -1.6575 177.5509 -178.9275 2.7858 3.8561 -174.4306 -0.7426 178.5828 -179.9788 -0.6534 0.0263 -179.3304 179.5116 0.1549 161.1602 -15.1463 -20.4195 163.2741 128.9434 -48.514 -49.2991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.0099999999999 AuxInfo=1/0/N:11,9,10,8,15,13,12,14,16,17,2,1,3,4,6,5,7/E:(2,3)(6,7)(9,10)(11,12)(14,16)(15,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:23ClClOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s8;s8;s1s10;s2s9;s3s12s13;s11;s4s6s15;s5s7s15;s9;s10;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437861 0.000000 2.983791 2.983733 0.000000 7.837177 8.252647 8.769553 0.000000 7.163017 6.704346 7.451121 2.756595 0.000000 7.916438 7.518798 8.451050 2.273603 3.933569 0.000000 4.961000 5.593820 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97460 1.00954 1.08862 0.93303 1.79865 1.78709 1.80298 0.22708 0.22802 0.22736 0.87724 0.73025 0.92592 0.84133 0.61431 0.95952 0.74382 1.22403 0.97455 1.00962 1.09253 0.91840 1.79980 1.78752 1.80122 0.22697 0.22809 0.22753 0.89245 0.73525 0.90313 0.85689 0.61834 0.92819 1.13225 0.85946 0.94913 0.88348 1.04539 1.14021 1.29534 0.27616 0.30236 0.50356 1.13229 0.85942 0.95333 0.87009 1.02738 1.21634 1.23320 0.21516 0.44225 0.44055 1.13229 0.85942 0.95261 0.87338 1.20249 1.24311 1.03058 0.40559 0.47146 0.21929 1.13248 0.85920 0.97500 0.84207 1.27882 1.06593 1.05412 0.42054 0.32590 0.25932 1.13249 0.85917 0.97486 0.85053 1.08237 1.03213 1.28226 0.26961 0.31917 0.40185 1.17423 0.81392 0.75442 0.38002 0.90473 0.92630 0.82294 -0.13550 -0.23379 0.16156 1.17432 0.81396 0.74844 0.53596 0.90012 0.94426 0.79639 0.08431 0.19953 0.20988 1.17433 0.81396 0.75071 0.52472 0.89817 0.94192 0.79625 0.07100 0.18850 0.21000 1.17442 0.81381 0.76072 0.58498 0.93646 0.69619 0.96366 0.03236 0.20826 0.19326 1.17424 0.81396 0.73873 0.65288 0.92777 0.81030 0.89909 0.14122 -0.07641 0.27144 1.17427 0.81395 0.74011 0.65929 0.92572 0.83079 0.86935 0.09022 -0.06078 0.24288 1.17431 0.81389 0.77213 0.21517 0.79053 0.94690 0.84801 0.02339 -0.28138 0.15222 1.17432 0.81397 0.75964 0.40002 0.91133 0.82095 0.89339 -0.05379 0.21764 -0.10265 1.17452 0.81388 0.80680 0.19210 0.88997 0.77768 0.82210 0.14813 0.12746 0.12832 1.17451 0.81385 0.80415 0.21529 0.81123 0.77583 0.90323 0.09877 0.13840 0.15042 0.51325 0.21444 0.51388 0.22196 0.51262 0.20280 0.48641 0.15704 0.47732 0.13578 0.47679 0.13529 -2.1877 -1.9278 0.3509 2.9369 -102.3343 -111.6599 -106.9607 -2.3435 -7.9045 4.4626 4.6506 -4.6749 0.0243 -2.3435 -7.9045 4.4626 -211.5695 0.2232 36.9404 -37.6756 -71.3473 16.7924 -56.1665 -2.4325 -2.2613 -16.0504 -4593.0651 -1445.6691 -544.1890 -41.9866 -40.0798 -0.7683 -37.7208 -130.7939 -32.8253 -1132.7502 -1000.7057 -368.2037 18.6927 0.6940 25.1500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.0099999999999 AuxInfo=1/0/N:11,9,10,8,15,13,12,14,16,17,2,1,3,4,6,5,7/E:(2,3)(6,7)(9,10)(11,12)(14,16)(15,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:23ClClOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s8;s8;s1s10;s2s9;s3s12s13;s11;s4s6s15;s5s7s15;s9;s10;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543991 0.000000 3.042809 2.991958 0.000000 8.078719 8.816698 9.173075 0.000000 6.512800 8.274615 8.000471 2.814239 0.000000 8.174765 7.400329 8.464161 2.321490 4.030393 0.000000 4.721195 7.470290 6.644558 3.732347 2.313880 4.816780 0.000000 4.132061 4.127623 4.252768 4.977192 4.358900 4.284380 3.453671 0.000000 4.614612 2.783591 3.701404 6.068892 5.621017 4.896103 4.881127 1.430560 0.000000 2.804678 4.641356 3.754517 5.565104 4.444948 5.386940 2.974012 1.429188 2.455410 0.000000 5.376079 5.224826 5.708797 3.622420 3.555330 2.850576 3.183599 1.461749 2.453356 2.571591 0.000000 1.832081 4.089936 2.471762 6.958972 5.705024 6.662867 4.180003 2.432600 2.783420 1.394729 3.812856 0.000000 4.089133 1.806106 2.415983 7.376172 6.660749 6.294126 5.692602 2.465642 1.398791 2.835267 3.758208 2.420045 0.000000 2.773066 2.783837 1.379186 7.802314 6.733283 7.103356 5.439523 2.873922 2.453669 2.482591 4.331408 1.422538 1.419033 0.000000 5.939050 6.570414 6.799688 2.398839 2.382615 2.450635 2.464037 2.615866 3.794001 3.271266 1.380460 4.646497 5.040459 5.428215 0.000000 7.418159 7.517422 8.125589 1.396805 2.921176 1.255394 3.649666 3.874627 4.816515 4.718317 2.434442 6.077755 6.168814 6.746602 1.495092 0.000000 5.528563 7.355541 7.007067 2.769822 1.394070 3.736513 1.256667 3.273050 4.640645 3.302411 2.558282 4.638795 5.671038 5.708320 1.491920 2.566829 0.000000 5.709042 2.897724 4.568676 6.054681 5.966852 4.504281 5.538039 2.190712 1.094755 3.451042 2.640477 3.878125 2.153960 3.436322 3.987692 4.706641 5.088880 0.000000 2.941285 5.733260 4.635486 5.137694 3.851685 5.423026 2.030497 2.195429 3.453415 1.092869 2.845392 2.165586 3.927352 3.465648 3.074873 4.542259 2.674479 4.366726 0.000000 6.259786 5.127787 6.165704 3.815317 4.317158 2.357617 4.217493 2.156723 2.561842 3.484522 1.101386 4.580611 3.957690 4.826365 2.065441 2.465924 3.476552 2.278034 3.894485 0.000000 2.437219 3.987855 0.996327 9.470271 8.126353 8.986925 6.619911 4.707046 4.413322 3.917875 6.163658 2.527836 3.251517 1.961119 7.128637 8.525488 7.139734 5.367929 4.623194 6.749594 0.000000 9.040930 9.455889 10.016124 0.994907 3.661209 2.392185 4.723901 5.780010 6.763213 6.476750 4.364410 7.865202 8.112593 8.638871 3.259298 1.961849 3.753598 6.618297 6.101751 4.350998 10.359385 0.000000 6.532182 8.907710 8.332675 3.535063 0.996049 4.994182 2.383061 5.001349 6.312333 4.826670 4.375270 5.994211 7.237793 7.134823 3.247791 3.847152 1.961440 6.765978 4.081017 5.221745 8.344713 4.358956 0.000000 0.5655641 0.1978971 0.1506040 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= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 38048 LenC2= 6341 LenP2D= 20520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.03D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1679.39573264526 -1679.26369595953 0.132036685722 -1679.62750206317 -0.363806103635 -1679.45256441229 0.174937650881 -1679.75683658294 -0.304272170648 -1679.78535162979 -0.028515046856 -1679.78734338823 -0.001991758436 -1679.78757877862 -0.000235390396 -1679.78762390784 -0.000045129218 -1679.78763061638 -0.000006708543 -1679.78767961163 -0.000048995250 -1679.78767885442 0.000000757213 -1679.78767985365 -0.000000999224 -1679.78768006574 -0.000000212091 -1679.78768010892 -0.000000043184 -1679.78768011071 -0.000000001784 -1679.78768011096 -0.000000000253 -1679.78768011099 -0.000000000033 -1679.78768011099 0.000000000002 -1679.78768011 19 1.675146993067e+03 -6.734016511288e+03 1.995450522978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153731. IVT= 138980 IEndB= 138980 NGot= 4160749568 MDV= 3966536038 LenX= 3966536038 LenY= 3966496393 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.60697381e-01 -7.58440053e-01 1.38056838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.024740585 -0.037671880 0.000208112 0.020742157 0.030295619 0.009884142 0.015298352 0.020206174 0.006618291 -0.013051098 -0.021253010 0.017416253 -0.021999605 0.017210309 0.007287664 -0.010924170 0.025199648 -0.039825454 0.035533260 -0.023381325 0.020324415 0.004338426 -0.003979655 0.006546956 -0.001778337 0.009600426 0.000020758 0.000823939 -0.011395327 -0.004678243 -0.005744412 0.002887033 -0.009996924 -0.038750604 0.022920533 -0.007106099 -0.018430370 -0.013828994 -0.006971362 0.010609859 -0.002615990 0.002983730 0.004233087 0.002175893 -0.008078506 0.020245689 -0.007708047 0.027490807 -0.018243000 0.006351669 -0.023925739 -0.000756331 0.003966761 0.000711026 -0.001476251 -0.003349055 0.000571259 -0.009668018 0.002437894 -0.006300158 0.012219203 -0.016574353 0.000564974 -0.010667619 0.001644802 -0.004620457 0.002705258 -0.003139125 0.010874556 0.039825454 0.015632690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1679.82109854576 -1679.82115773049 -0.000059184737 -1679.82115643516 0.000001295336 -1679.82115838293 -0.000001947775 -1679.82115841348 -0.000000030543 -1679.82115845903 -0.000000045556 -1679.82115846071 -0.000000001678 -1679.82115846081 -0.000000000100 -1679.82115846080 0.000000000010 -1679.82115846080 -0.000000000005 -1679.82115846 10 1.673903722352e+03 -6.652012999657e+03 1.954975499554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153731. IVT= 138980 IEndB= 138980 NGot= 4160749568 MDV= 3966536038 LenX= 3966536038 LenY= 3966496393 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.741715 -100.722482 -18.833702 -18.825090 -18.821932 -18.786214 -18.776589 -10.061898 -10.053652 -10.022165 -9.999790 -9.994908 -9.960255 -9.959881 -9.959691 -9.950619 -9.944998 -9.220475 -9.201253 -7.046094 -7.032816 -7.032021 -7.027583 -7.013161 -7.012454 -1.036598 -1.027371 -1.020057 -0.953363 -0.947331 -0.847212 -0.819077 -0.791819 -0.763671 -0.718743 -0.696629 -0.651723 -0.608292 -0.594553 -0.585397 -0.537469 -0.523356 -0.507188 -0.479375 -0.456744 -0.440909 -0.432905 -0.427312 -0.416854 -0.414217 -0.405077 -0.404436 -0.394585 -0.381731 -0.368650 -0.359820 -0.347088 -0.344325 -0.338989 -0.337660 -0.313406 -0.310644 -0.292547 -0.284752 -0.283267 -0.276057 -0.260156 -0.247871 -0.242431 -0.225521 -0.129225 -0.076957 -0.073536 -0.065308 -0.048252 -0.016293 0.007437 0.026361 0.027454 0.040934 0.072196 0.096769 0.114991 0.120203 0.135098 0.150281 0.160570 0.168891 0.180213 0.195502 0.211092 0.216489 0.222595 0.239695 0.241129 0.254023 0.270027 0.276427 0.285401 0.298833 0.308974 0.311875 0.321887 0.332748 0.344312 0.348851 0.358509 0.360321 0.367618 0.375027 0.383578 0.386671 0.388972 0.400097 0.428640 0.437859 0.447575 0.451350 0.465713 0.477936 0.495996 0.501112 0.511435 0.516002 0.536994 0.565918 0.590469 0.592934 0.602329 0.608828 0.615499 0.635238 0.642403 0.650767 0.667049 0.677565 0.685574 0.707901 0.723226 0.730878 0.744580 0.757275 0.779757 0.791050 0.798846 0.810569 0.818819 0.834889 0.837719 0.849273 0.907530 0.919872 0.938695 0.949141 0.967327 0.996554 1.011474 1.039119 1.058829 1.068560 1.097423 1.104663 1.123405 1.150738 1.189480 1.287700 1.371495 1.400429 1.550208 1.577925 1.693375 1.703336 1.743567 5.840006 5.861037 5.873844 5.889196 5.894827 5.898952 8.776388 8.834349 22.200967 22.402093 22.482670 22.507495 22.519948 22.575450 22.616941 22.678884 22.727721 22.756342 41.430210 41.443210 41.481521 41.528910 41.536116 217.674759 217.744638 137.016885 137.016892 29.116189 29.115865 29.115915 29.116760 29.117201 15.956674 15.956915 15.955359 15.954865 15.955045 15.953105 15.954572 15.953950 15.953575 15.952699 21.398481 21.398446 20.479757 20.496903 20.498599 20.478683 20.498030 20.498561 2.481696 2.533195 2.568514 2.849817 2.845947 1.916543 2.533587 2.077104 2.082020 1.932929 2.133699 1.738325 1.923070 1.846173 1.820782 1.662601 1.840233 1.595046 1.564061 1.782661 2.030706 2.024613 2.095179 1.393635 1.722751 1.782308 1.941417 1.646159 1.850826 2.004942 2.193923 1.504680 2.258100 1.863099 1.993314 1.988448 2.400366 2.360109 2.326526 2.449014 1.982557 2.425568 1.851495 2.358796 1.865403 1.773259 2.022595 1.922279 2.788045 1.954479 2.727754 2.079074 1.775354 1.612274 1.648588 1.856108 1.624196 1.425236 2.393297 2.667382 2.502521 1.695576 1.863603 1.520608 2.130979 1.756970 1.297578 1.650850 1.576169 1.675168 1.293007 1.254556 2.200941 1.377476 1.481125 1.555812 1.667946 2.239119 1.653323 1.770475 2.155864 1.876398 1.921974 1.641873 2.242914 2.482285 2.410597 1.727850 1.789089 2.471434 1.793731 2.445422 2.012902 2.607905 2.269103 2.383123 2.398547 1.884664 2.674651 2.952551 2.149177 2.473898 2.710305 2.836837 2.640285 2.712039 2.911429 3.147740 2.869919 2.693355 3.060867 2.757540 2.752054 2.758076 2.798847 2.629873 2.837862 2.598081 2.756598 2.677727 2.680424 2.906393 2.912697 2.723401 2.739969 2.820850 2.787905 2.981017 2.812809 2.855756 2.941989 3.026641 2.790725 3.023363 3.024764 2.984269 3.100094 3.143130 3.381299 3.678295 2.944132 2.970702 3.110642 4.865152 4.684438 5.110946 5.160172 5.127062 16.515770 16.516177 16.574266 16.517190 16.562930 16.527126 34.852626 34.892096 57.411556 57.406795 57.401097 57.400076 57.405555 57.398960 57.391742 57.400853 57.400323 57.382547 105.855787 105.854504 105.845861 105.841863 105.840275 561.915450 561.989282 1.673903722352D+03 PT3240.500S 2017-05-18T15:07:05.000+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 Cl Cl O O O O O C C C C C C C C C C H H H H H H 0.006608 0.031674 -0.387348 -0.390022 -0.390217 -0.213375 -0.204423 0.431158 -0.407178 -0.369565 -0.364109 -0.353229 -0.285812 0.544837 0.165193 0.119042 0.114330 0.272315 0.264163 0.284579 0.356549 0.386905 0.387927 0.00000 -18.78621 -18.77659 -10.06190 -10.05365 -10.02216 -9.99979 -9.99491 -9.96025 -9.95988 -9.95969 -9.95062 -9.94500 -9.22048 -9.20125 -7.04609 -7.03282 -7.03202 -7.02758 -7.01316 -7.01245 -1.03660 -1.02737 -1.02006 -0.95336 -0.94733 -0.84721 -0.81908 -0.79182 -0.76367 -0.71874 -0.69663 -0.65172 -0.60829 -0.59455 -0.58540 -0.53747 -0.52336 -0.50719 -0.47938 -0.45674 -0.44091 -0.43290 -0.42731 -0.41685 -0.41422 -0.40508 -0.40444 -0.39459 -0.38173 -0.36865 -0.35982 -0.34709 -0.34432 -0.33899 -0.33766 -0.31341 -0.31064 -0.29255 -0.28475 -0.28327 -0.27606 -0.26016 -0.24787 -0.24243 -0.22552 -0.12922 -0.07696 -0.07354 -0.06531 -0.04825 -0.01629 0.00744 0.02636 0.02745 0.04093 0.07220 0.09677 0.11499 0.12020 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97495 1.00987 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0.73412 0.71996 0.92530 0.77883 0.85334 0.06602 0.00242 0.22196 1.17439 0.81394 0.73323 0.73779 0.90372 0.81179 0.85040 0.07403 -0.00236 0.19726 1.17439 0.81392 0.77246 0.26875 0.78508 0.91731 0.84373 0.01981 -0.16427 0.09672 1.17428 0.81397 0.74779 0.45168 0.90375 0.86067 0.85901 -0.03643 0.02960 0.06652 1.17462 0.81388 0.80521 0.23339 0.86139 0.81146 0.76982 0.13286 0.10301 0.16217 1.17462 0.81381 0.80093 0.29650 0.75879 0.86029 0.81864 0.11920 0.12529 0.12145 0.50943 0.22264 0.49856 0.16576 0.50730 0.22646 0.47018 0.15876 0.47193 0.14140 0.47176 0.14339 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 Cl Cl O O O O O C C C C C C C C C C H H H H H H -0.039603 0.006852 -0.368837 -0.410717 -0.387047 -0.248064 -0.261212 0.524049 -0.406877 -0.352704 -0.327733 -0.290278 -0.294193 0.472105 0.129153 0.132193 0.110472 0.267932 0.335685 0.266242 0.371060 0.386672 0.384850 0.00000 -1.96922664e-01 -5.18738549e-01 5.15591501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5005 -1.3185 1.3105 1.9252 -100.5238 -118.0983 -107.1825 -1.5444 0.3059 -1.8562 8.0777 -9.4968 1.4190 -1.5444 0.3059 -1.8562 -216.7502 9.0048 39.6742 -35.6193 -68.5574 30.9660 -63.4467 -15.9237 12.1609 3.9318 -5070.3027 -1623.2528 -620.2601 -310.9743 281.1687 -182.1299 394.5297 65.0462 359.5549 -1297.4732 -1053.1587 -355.7105 125.4172 -1.7605 -3.0265 0 -1679.8211585 4.99E-9 2.879E-5 6.005586,-7.0606025,1.0550165,-1.148242,0.2274199,-1.3800198 C01 [X(C10H6Cl2O5)] -0.1969227 -0.5187385 0.5155915 @ 0.000006995 -0.000009419 0.000005066 -0.000015636 -0.000006035 -0.000003922 -0.000000420 0.000010763 -0.000006562 0.000001790 0.000038862 -0.000022016 0.000047319 -0.000044421 -0.000014106 -0.000013001 0.000018003 -0.000017411 0.000035743 -0.000064325 -0.000021046 -0.000021165 0.000021676 0.000012736 -0.000003329 0.000006815 -0.000018608 0.000002902 -0.000017546 -0.000004916 0.000054225 -0.000018705 -0.000016988 -0.000009429 0.000036373 -0.000016386 0.000005060 -0.000001648 0.000004292 -0.000001667 0.000012770 -0.000012290 -0.000015025 -0.000052163 0.000004845 -0.000014356 -0.000065987 0.000037544 -0.000063789 0.000133603 0.000060573 -0.000004511 -0.000002752 -0.000002128 -0.000022454 0.000008745 0.000015976 0.000011618 0.000009053 0.000004166 0.000006659 -0.000007095 -0.000000092 0.000003515 -0.000011954 0.000007768 0.000008957 0.000005390 0.000003505 271.0099999999999 AuxInfo=1/0/N:11,9,10,8,15,13,12,14,16,17,2,1,3,4,6,5,7/E:(2,3)(6,7)(9,10)(11,12)(14,16)(15,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:23ClClOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s8;s8;s1s10;s2s9;s3s12s13;s11;s4s6s15;s5s7s15;s9;s10;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052379 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H6Cl2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.0099999999999 0 1 AuxInfo=1/0/N:11,9,10,8,15,13,12,14,16,17,2,1,3,4,6,5,7/E:(2,3)(6,7)(9,10)(11,12)(14,16)(15,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:23ClClOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s8;s8;s1s10;s2s9;s3s12s13;s11;s4s6s15;s5s7s15;s9;s10;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19262.inp" -scrdir="/scratch/" chk=000052379-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 000052379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000138 0.000046 0.014079 0.004122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.485099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.3125972046 198 456 198 70 70 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 23 23 23 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 0 271.0099999999999 AuxInfo=1/0/N:11,9,10,8,15,13,12,14,16,17,2,1,3,4,6,5,7/E:(2,3)(6,7)(9,10)(11,12)(14,16)(15,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:23ClClOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s8;s8;s1s10;s2s9;s3s12s13;s11;s4s6s15;s5s7s15;s9;s10;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543992 0.000000 3.042809 2.991959 0.000000 8.078719 8.816698 9.173075 0.000000 6.512800 8.274615 8.000472 2.814239 0.000000 8.174765 7.400329 8.464162 2.321490 4.030393 0.000000 4.721195 7.470290 6.644558 3.732347 2.313880 4.816779 0.000000 4.132061 4.127622 4.252768 4.977192 4.358901 4.284381 3.453671 0.000000 4.614613 2.783590 3.701405 6.068892 5.621017 4.896104 4.881128 1.430560 0.000000 2.804678 4.641356 3.754517 5.565105 4.444949 5.386940 2.974012 1.429188 2.455410 0.000000 5.376079 5.224826 5.708797 3.622421 3.555330 2.850576 3.183598 1.461749 2.453356 2.571591 0.000000 1.832082 4.089936 2.471762 6.958972 5.705024 6.662867 4.180003 2.432600 2.783420 1.394729 3.812856 0.000000 4.089133 1.806107 2.415984 7.376172 6.660750 6.294126 5.692602 2.465641 1.398791 2.835267 3.758208 2.420045 0.000000 2.773067 2.783837 1.379186 7.802314 6.733283 7.103356 5.439523 2.873922 2.453668 2.482590 4.331408 1.422538 1.419033 0.000000 5.939050 6.570414 6.799688 2.398839 2.382615 2.450634 2.464036 2.615867 3.794002 3.271266 1.380461 4.646497 5.040459 5.428215 0.000000 7.418159 7.517422 8.125589 1.396805 2.921176 1.255394 3.649666 3.874628 4.816515 4.718317 2.434443 6.077755 6.168814 6.746602 1.495092 0.000000 5.528563 7.355541 7.007067 2.769822 1.394070 3.736513 1.256666 3.273050 4.640645 3.302411 2.558281 4.638795 5.671038 5.708319 1.491920 2.566829 0.000000 5.709043 2.897724 4.568677 6.054681 5.966852 4.504282 5.538039 2.190712 1.094755 3.451043 2.640477 3.878125 2.153961 3.436322 3.987693 4.706641 5.088880 0.000000 2.941285 5.733259 4.635486 5.137694 3.851685 5.423026 2.030497 2.195428 3.453415 1.092869 2.845392 2.165586 3.927352 3.465648 3.074874 4.542259 2.674479 4.366727 0.000000 6.259787 5.127786 6.165704 3.815318 4.317159 2.357617 4.217492 2.156723 2.561842 3.484523 1.101387 4.580611 3.957689 4.826364 2.065442 2.465924 3.476552 2.278034 3.894485 0.000000 2.437219 3.987855 0.996326 9.470271 8.126353 8.986925 6.619911 4.707046 4.413322 3.917875 6.163658 2.527837 3.251517 1.961119 7.128638 8.525488 7.139734 5.367930 4.623193 6.749594 0.000000 9.040930 9.455888 10.016124 0.994907 3.661209 2.392184 4.723901 5.780011 6.763213 6.476750 4.364410 7.865202 8.112592 8.638871 3.259298 1.961848 3.753598 6.618297 6.101751 4.350997 10.359385 0.000000 6.532182 8.907710 8.332675 3.535062 0.996049 4.994181 2.383061 5.001349 6.312334 4.826670 4.375269 5.994211 7.237793 7.134822 3.247790 3.847151 1.961440 6.765978 4.081017 5.221745 8.344714 4.358956 0.000000 C10H6Cl2O5 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 0 271.0099999999999 AuxInfo=1/0/N:11,9,10,8,15,13,12,14,16,17,2,1,3,4,6,5,7/E:(2,3)(6,7)(9,10)(11,12)(14,16)(15,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:23ClClOOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s8;s8;s1s10;s2s9;s3s12s13;s11;s4s6s15;s5s7s15;s9;s10;s11;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5655641 0.1978971 0.1506040 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= 7503 NPrTT= 38048 LenC2= 6341 LenP2D= 20520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.03D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1679.46250016037 -1679.23957683206 0.222923328308 -1679.64594136042 -0.406364528359 -1679.48370404821 0.162237312203 -1679.79685850077 -0.313154452555 -1679.81792458562 -0.021066084855 -1679.82068943210 -0.002764846474 -1679.82103524083 -0.000345808734 -1679.82108175700 -0.000046516165 -1679.82109233715 -0.000010580156 -1679.82117286530 -0.000080528151 -1679.82117051223 0.000002353077 -1679.82117334873 -0.000002836504 -1679.82117332157 0.000000027157 -1679.82117336935 -0.000000047780 -1679.82117337341 -0.000000004053 -1679.82117337365 -0.000000000242 -1679.82117337364 0.000000000004 -1679.82117337370 -0.000000000055 -1679.82117337 19 1.673903649052e+03 -6.652012963272e+03 1.954975543642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154051. IVT= 139300 IEndB= 139300 NGot= 4160749568 MDV= 3966535718 LenX= 3966535718 LenY= 3966496073 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= 19701 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021912. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.24D-14 1.39D-09 XBig12= 1.01D+03 2.69D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.24D-14 1.39D-09 XBig12= 2.28D+02 4.79D+00. 69 vectors produced by pass 2 Test12= 1.24D-14 1.39D-09 XBig12= 1.23D+00 1.22D-01. 69 vectors produced by pass 3 Test12= 1.24D-14 1.39D-09 XBig12= 2.62D-03 5.23D-03. 65 vectors produced by pass 4 Test12= 1.24D-14 1.39D-09 XBig12= 7.24D-07 7.41D-05. 21 vectors produced by pass 5 Test12= 1.24D-14 1.39D-09 XBig12= 1.02D-10 1.45D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.39D-09 XBig12= 2.66D-14 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 365 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.197 -2.464 170.812 -0.475 -1.911 63.445 557.909 -5.960 355.694 1.727 -16.977 102.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.600S 2017-05-18T15:09:15.000+02:00 -100.74170 -100.72249 -18.83370 -18.82510 -18.82193 -18.78622 -18.77659 -10.06191 -10.05365 -10.02216 -9.99979 -9.99491 -9.96025 -9.95988 -9.95969 -9.95062 -9.94500 -9.22047 -9.20126 -7.04608 -7.03281 -7.03201 -7.02759 -7.01316 -7.01246 -1.03660 -1.02737 -1.02006 -0.95337 -0.94733 -0.84721 -0.81908 -0.79182 -0.76367 -0.71874 -0.69663 -0.65172 -0.60829 -0.59455 -0.58540 -0.53747 -0.52336 -0.50719 -0.47938 -0.45674 -0.44091 -0.43291 -0.42731 -0.41686 -0.41422 -0.40508 -0.40444 -0.39458 -0.38173 -0.36865 -0.35982 -0.34709 -0.34433 -0.33899 -0.33766 -0.31340 -0.31065 -0.29255 -0.28475 -0.28326 -0.27606 -0.26016 -0.24787 -0.24243 -0.22552 -0.12922 -0.07697 -0.07353 -0.06531 -0.04825 -0.01629 0.00743 0.02636 0.02745 0.04093 0.07219 0.09677 0.11498 0.12019 0.13510 0.15028 0.16056 0.16890 0.18019 0.19549 0.21107 0.21647 0.22255 0.23966 0.24114 0.25397 0.27005 0.27641 0.28535 0.29888 0.30896 0.31188 0.32188 0.33275 0.34428 0.34885 0.35850 0.36027 0.36762 0.37501 0.38358 0.38667 0.38898 0.40009 0.42863 0.43785 0.44759 0.45135 0.46570 0.47793 0.49600 0.50114 0.51146 0.51601 0.53700 0.56592 0.59048 0.59293 0.60233 0.60882 0.61550 0.63526 0.64242 0.65084 0.66706 0.67758 0.68560 0.70792 0.72323 0.73088 0.74461 0.75727 0.77978 0.79105 0.79885 0.81058 0.81881 0.83491 0.83771 0.84927 0.90751 0.91985 0.93870 0.94914 0.96732 0.99652 1.01147 1.03914 1.05883 1.06861 1.09739 1.10465 1.12343 1.15072 1.18949 1.28770 1.37151 1.40043 1.55021 1.57792 1.69339 1.70332 1.74355 5.84002 5.86099 5.87384 5.88919 5.89483 5.89901 8.77639 8.83435 22.20097 22.40209 22.48267 22.50749 22.51994 22.57545 22.61694 22.67888 22.72773 22.75634 41.43020 41.44321 41.48153 41.52891 41.53611 217.67476 217.74464 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 Cl Cl O O O O O C C C C C C C C C C H H H H H H -0.039541 0.006798 -0.368852 -0.410731 -0.387036 -0.248090 -0.261130 0.524148 -0.407025 -0.352813 -0.327617 -0.290456 -0.293989 0.472143 0.129097 0.132226 0.110371 0.267999 0.335701 0.266202 0.371060 0.386665 0.384868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O O C C C C C C C C C C -0.039541 0.006798 0.002208 -0.024066 -0.002168 -0.248090 -0.261130 0.524148 -0.139026 -0.017112 -0.061414 -0.290456 -0.293989 0.472143 0.129097 0.132226 0.110371 0.00000 2.84723713e-01 6.78173755e-01 1.81277685e-01 2.74196524e+02 -2.46350335e+00 1.70812450e+02 -4.75334327e-01 -1.91140296e+00 6.34445494e+01 -2.5612 -0.0015 -0.0015 0.0013 0.8557 5.2040 27.1457 39.9222 65.8463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1114 39.9188 65.8461 72.8996 100.1144 108.4211 158.0871 172.3539 188.9501 198.6109 214.9856 263.3954 279.1209 287.9389 354.9185 377.2640 401.1765 403.0374 456.2405 481.8359 502.3158 515.7370 532.5181 570.6208 588.6755 605.0078 613.1928 643.4794 696.4468 726.5837 739.4703 755.1311 771.8193 799.8763 886.7208 917.5797 933.1489 978.7552 1009.3935 1055.6819 1068.9002 1102.5120 1149.1036 1223.8209 1254.8016 1279.2704 1305.3808 1330.4364 1361.4966 1409.9209 1421.1287 1479.7972 1548.4749 1586.0850 1607.1896 1627.0981 1644.0313 3087.5843 3158.4983 3160.5871 3473.0045 3512.2276 3526.9249 10.8788 10.3052 8.5776 10.3030 12.8613 12.3781 14.5821 11.7763 8.0180 8.8834 5.0865 8.8418 7.2565 6.5943 17.8478 5.5283 6.8499 6.7470 3.8425 1.6044 2.1027 3.8988 4.6914 1.7520 3.6482 1.6465 2.5572 5.1921 5.3426 5.0066 7.0735 8.0371 7.2893 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