Gaussian 09 GINC-KIMIK2025 CBGUSER 000244463 EM64L-G09RevD.01 24-Jan-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 396.24349999999987 0 1 AuxInfo=1/0/N:14,13,12,16,15,18,17,1,5,6,7,2,3,4,11,10,9,8/E:(9,10,11)(12,13,14)/CRV:4.3,5.3,15.1,16.1/rA:23ClClClClClClClOOO1O1CCCC3C3CCHHHHH/rB:;;;;;;;;;;s8;s9s12;s1s12;s8s10;s9s11;s2s3s4s15;s5s6s7s16;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3897.inp" -scrdir="/scratch/" chk=000244463.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 000244463 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 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 16 14 17 17 17 18 18 18 12 15 13 16 15 16 13 14 19 20 21 22 23 17 18 1.7776 1.7446 1.751 1.7451 1.7436 1.747 1.7492 1.4715 1.3651 1.4582 1.3667 1.1983 1.1992 1.5331 1.5204 1.1177 1.1055 1.1134 1.1152 1.1117 1.5376 1.5369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 8 13 13 14 9 9 9 12 12 20 1 1 1 12 12 22 8 8 10 9 9 11 2 2 2 3 3 4 5 5 5 6 6 7 8 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 13 14 19 14 19 19 12 20 21 20 21 21 12 22 23 22 23 23 10 17 17 11 18 18 3 4 15 4 15 15 6 7 16 7 16 16 118.1369 117.7108 101.4618 109.6785 107.7591 114.1732 111.7445 111.3857 109.4168 109.4101 101.4728 113.8427 111.8285 110.1414 109.3848 108.6954 108.2793 110.8927 111.5818 107.9226 125.4375 106.7761 127.7824 125.4209 106.9188 127.6536 109.5003 109.7478 109.2351 109.4524 109.0557 109.8334 109.7276 109.6315 109.3333 109.5278 109.4735 109.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 16 16 16 13 13 8 8 8 14 14 14 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 10 10 10 9 9 9 11 11 11 8 8 8 8 8 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 15 15 13 13 13 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 13 14 19 10 17 12 20 21 11 18 9 20 21 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 2 3 4 2 3 4 5 6 7 5 6 7 -167.7955 71.123 -50.2883 -1.0592 178.2571 74.4735 -50.881 -167.2433 -3.899 176.9815 129.7464 -107.5001 18.131 -112.3731 10.3803 136.0114 15.1684 137.9218 -96.4471 51.3936 171.263 -68.3914 -61.6759 58.1934 178.5391 170.5987 -69.532 50.8136 -179.8507 -60.2093 59.7334 -0.5555 119.0858 -120.9715 -179.8018 -59.571 60.2925 1.1045 121.3354 -118.8011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 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= 10731 NPrTT= 49841 LenC2= 8146 LenP2D= 23636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.20D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00241 0.00308 0.00485 0.00746 0.01166 0.02430 0.02558 0.04274 0.04782 0.04952 0.05392 0.05548 0.05576 0.05691 0.06302 0.07677 0.08933 0.11113 0.11309 0.11472 0.11985 0.13511 0.15280 0.15583 0.16908 0.17395 0.17958 0.18862 0.23431 0.23549 0.24381 0.24916 0.25007 0.25046 0.25120 0.25185 0.25429 0.25605 0.26160 0.27178 0.28489 0.28928 0.29367 0.29856 0.30390 0.30708 0.30874 0.31131 0.31436 0.31874 0.32181 0.32453 0.32912 0.33107 0.33579 0.34068 0.37200 0.40833 0.52378 0.54475 1.01218 1.05194 RFO step: Lambda=-4.45160608D-08. 1 2 3 0.00146661 0.00000125 0.00000000 0.00000118 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.55569 3.47623 3.51729 3.51824 3.47497 3.51238 3.52533 2.82915 2.60874 2.81400 2.60826 2.35088 2.35255 2.89105 2.88725 2.09325 2.08583 2.07498 2.08006 2.07611 2.93078 2.93013 2.02724 2.01882 1.83830 1.94004 1.88676 1.98741 1.94399 1.86615 1.93311 1.91134 1.81983 1.92204 1.93808 1.93726 1.95915 1.85073 1.85676 1.92396 1.94455 1.92553 2.18642 1.91509 2.18167 2.18547 1.91590 2.18178 1.91029 1.91085 1.92220 1.91593 1.90270 1.90182 1.91060 1.91107 1.92395 1.91519 1.91384 1.88908 -2.70580 1.41705 -0.62599 -0.04850 3.08824 1.35742 -0.76572 -2.83985 0.01085 -3.12202 1.24045 -2.92590 -0.77290 -2.91275 -0.79591 1.35709 -0.80083 1.31601 -2.81418 1.17920 -3.04506 -0.90120 -0.89360 1.16532 -2.97400 -3.04840 -0.98948 1.15438 -3.13808 -1.04193 1.04882 -0.00133 2.09482 -2.09761 -3.09883 -0.99418 1.09463 0.05146 2.15611 -2.03827 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00009 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00008 -0.00015 0.00025 0.00006 0.00022 -0.00012 -0.00004 0.00000 0.00007 0.00008 -0.00001 0.00000 -0.00003 0.00006 0.00003 0.00001 0.00003 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00014 -0.00013 0.00004 0.00003 0.00001 0.00007 -0.00001 0.00009 0.00001 -0.00008 0.00006 -0.00007 0.00000 0.00008 -0.00005 0.00000 -0.00003 -0.00005 0.00007 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00005 -0.00001 -0.00003 0.00002 0.00014 -0.00018 0.00003 0.00000 -0.00001 0.00001 -0.00034 0.00030 -0.00038 -0.00033 -0.00036 -0.00002 0.00013 -0.00011 -0.00024 -0.00020 0.00001 -0.00039 -0.00002 0.00010 0.00008 -0.00005 0.00006 0.00005 -0.00001 0.00010 0.00009 -0.00016 -0.00020 -0.00017 -0.00002 -0.00006 -0.00004 -0.00010 -0.00014 -0.00012 0.00038 0.00052 0.00052 0.00054 0.00067 0.00068 -0.00119 -0.00137 -0.00137 -0.00159 -0.00177 -0.00177 -0.00006 -0.00003 -0.00002 0.00009 -0.00001 0.00025 -0.00019 0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00018 0.00002 0.00006 -0.00006 -0.00008 0.00011 -0.00004 0.00005 -0.00012 -0.00004 0.00013 -0.00001 -0.00002 -0.00004 0.00007 0.00000 -0.00006 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00014 -0.00010 -0.00012 0.00003 -0.00002 0.00000 -0.00016 0.00026 -0.00035 -0.00030 -0.00024 0.00029 0.00034 0.00013 0.00002 0.00012 -0.00015 -0.00025 -0.00005 -0.00008 -0.00002 -0.00001 -0.00004 0.00002 -0.00004 -0.00007 -0.00001 0.00011 0.00013 0.00010 0.00009 0.00011 0.00008 0.00004 0.00006 0.00003 0.00014 0.00026 0.00027 0.00020 0.00032 0.00033 -0.00025 -0.00050 -0.00044 -0.00035 -0.00060 -0.00053 -0.00004 0.00005 -0.00018 0.00034 0.00005 0.00047 -0.00031 0.00002 -0.00002 0.00009 0.00004 0.00000 0.00002 -0.00004 0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00011 0.00010 -0.00003 -0.00008 0.00017 -0.00006 0.00013 -0.00010 -0.00013 0.00018 -0.00008 -0.00002 0.00004 0.00002 0.00000 -0.00010 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00008 -0.00007 -0.00003 0.00001 0.00028 -0.00027 -0.00008 0.00003 -0.00002 0.00002 -0.00050 0.00056 -0.00073 -0.00062 -0.00060 0.00026 0.00048 0.00002 -0.00023 -0.00008 -0.00014 -0.00064 -0.00006 0.00002 0.00006 -0.00006 0.00003 0.00007 -0.00005 0.00003 0.00007 -0.00005 -0.00007 -0.00007 0.00006 0.00005 0.00004 -0.00006 -0.00008 -0.00009 0.00052 0.00078 0.00079 0.00074 0.00100 0.00101 -0.00144 -0.00188 -0.00181 -0.00194 -0.00237 -0.00230 3.55565 3.47629 3.51711 3.51858 3.47502 3.51285 3.52502 2.82917 2.60873 2.81409 2.60830 2.35088 2.35257 2.89101 2.88732 2.09325 2.08582 2.07501 2.08006 2.07610 2.93081 2.93010 2.02729 2.01879 1.83819 1.94014 1.88673 1.98733 1.94416 1.86610 1.93324 1.91124 1.81970 1.92222 1.93800 1.93723 1.95918 1.85075 1.85676 1.92387 1.94455 1.92558 2.18644 1.91509 2.18165 2.18547 1.91590 2.18178 1.91037 1.91078 1.92217 1.91593 1.90298 1.90154 1.91052 1.91109 1.92392 1.91520 1.91334 1.88965 -2.70653 1.41643 -0.62659 -0.04824 3.08872 1.35745 -0.76594 -2.83994 0.01070 -3.12266 1.24039 -2.92588 -0.77284 -2.91281 -0.79588 1.35716 -0.80089 1.31604 -2.81411 1.17915 -3.04513 -0.90128 -0.89353 1.16537 -2.97396 -3.04847 -0.98956 1.15429 -3.13756 -1.04115 1.04961 -0.00059 2.09582 -2.09660 -3.10027 -0.99606 1.09282 0.04953 2.15374 -2.04057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.006877 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.541208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 16 14 17 17 17 18 18 18 12 15 13 16 15 16 13 14 19 20 21 22 23 17 18 1.8816 1.8395 1.8613 1.8618 1.8389 1.8587 1.8655 1.4971 1.3805 1.4891 1.3802 1.244 1.2449 1.5299 1.5279 1.1077 1.1038 1.098 1.1007 1.0986 1.5509 1.5506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 8 13 13 14 9 9 9 12 12 20 1 1 1 12 12 22 8 8 10 9 9 11 2 2 2 3 3 4 5 5 5 6 6 7 8 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 13 14 19 14 19 19 12 20 21 20 21 21 12 22 23 22 23 23 10 17 17 11 18 18 3 4 15 4 15 15 6 7 16 7 16 16 116.1524 115.67 105.3267 111.1559 108.1035 113.8703 111.3821 106.9227 110.7591 109.5116 104.2684 110.1247 111.0438 110.9965 112.2508 106.0389 106.3847 110.235 111.4145 110.3248 125.2724 109.7264 125.0006 125.218 109.7732 125.0068 109.4517 109.4835 110.1339 109.7746 109.017 108.9662 109.4695 109.4961 110.2339 109.7321 109.6549 108.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 16 16 16 13 13 8 8 8 14 14 14 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 10 10 10 9 9 9 11 11 8 8 8 8 8 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 12 12 12 15 15 13 13 13 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 13 14 19 10 17 12 20 21 11 18 9 20 21 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 2 3 4 2 3 4 5 6 7 5 6 -155.0311 81.191 -35.8666 -2.7788 176.943 77.7747 -43.8723 -162.7117 0.6216 -178.8788 71.0724 -167.6416 -44.2839 -166.8883 -45.6023 77.7553 -45.8843 75.4017 -161.2407 67.5634 -174.4692 -51.635 -51.1994 66.768 -170.3979 -174.6606 -56.6933 66.1409 -179.7989 -59.6983 60.0931 -0.0762 120.0244 -120.1842 -177.5499 -56.9623 62.7175 2.9485 123.5361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.24349999999987 AuxInfo=1/0/N:14,13,12,16,15,18,17,1,5,6,7,2,3,4,11,10,9,8/E:(9,10,11)(12,13,14)/CRV:4.3,5.3,15.1,16.1/rA:23ClClClClClClClOOO1O1CCCC3C3CCHHHHH/rB:;;;;;;;;;;s8;s9s12;s1s12;s8s10;s9s11;s2s3s4s15;s5s6s7s16;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.787738 0.000000 5.579958 2.854676 0.000000 4.039160 2.854174 2.854277 0.000000 7.182681 10.382658 9.110960 9.822901 0.000000 7.077264 9.915339 7.963477 8.987405 2.854614 0.000000 7.002843 8.575177 7.068391 8.474029 2.854742 2.855693 0.000000 2.936500 3.874169 2.926537 2.934169 6.944805 6.340054 5.604367 0.000000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22406 0.97375 1.01204 1.08410 0.91853 1.79859 1.80207 1.78793 0.22759 0.22726 0.22837 0.87138 0.91584 0.73720 0.85357 0.94457 0.62373 0.74386 1.22398 0.97474 1.01052 1.09504 0.89495 1.79256 1.80303 1.79253 0.22781 0.22662 0.22774 0.79829 0.93466 0.79832 0.68748 0.89606 0.65056 0.74386 1.22398 0.97463 1.01095 1.09326 0.90006 1.80294 1.78188 1.80329 0.22678 0.22901 0.22661 0.93176 0.65881 0.93809 0.90678 0.43769 0.90164 0.74386 1.22398 0.97470 1.01077 1.09501 0.89927 1.80120 1.80073 1.78614 0.22688 0.22681 0.22846 0.91067 0.90528 0.71505 0.86353 0.83937 0.52449 0.74386 1.22398 0.97474 1.01056 1.09518 0.89475 1.78946 1.79623 1.80244 0.22814 0.22731 0.22668 0.75800 0.84669 0.92713 0.61517 0.72966 0.88565 0.74386 1.22398 0.97465 1.01090 1.09444 0.89842 1.80242 1.79348 1.79219 0.22677 0.22769 0.22779 0.92616 0.81011 0.79375 0.88575 0.70000 0.64679 0.74386 1.22398 0.97467 1.01087 1.09399 0.89998 1.80202 1.79779 1.78827 0.22684 0.22724 0.22825 0.92034 0.86601 0.74281 0.87989 0.79637 0.56537 1.13236 0.85926 0.95039 0.88757 1.00967 1.23983 1.19111 0.17649 0.44060 0.34812 1.13233 0.85932 0.94959 0.87584 1.01659 1.20862 1.22145 0.16541 0.35484 0.41703 1.13248 0.85915 0.97972 0.83506 1.27428 1.03766 1.09181 0.39656 0.29950 0.24767 1.13247 0.85916 0.97824 0.83435 1.28332 1.08490 1.03896 0.40689 0.18233 0.35572 1.17447 0.81401 0.75270 0.53197 0.70541 0.88834 0.95254 0.00621 -0.00929 0.15939 1.17441 0.81407 0.75076 0.65587 0.74796 0.94795 0.89826 0.07313 0.20191 0.08868 1.17429 0.81413 0.72349 0.81032 0.95232 0.88739 0.81793 0.27801 0.12449 0.11625 1.17449 0.81404 0.80416 0.10370 0.86240 0.80611 0.82544 -0.07226 0.07674 0.08604 1.17449 0.81404 0.80455 0.10589 0.84866 0.87326 0.77215 -0.03496 0.03377 0.12497 1.17439 0.81368 0.68838 1.11555 0.89058 0.84698 0.83967 0.23505 0.19940 0.21235 1.17439 0.81370 0.69067 1.09843 0.87950 0.86088 0.83835 0.23091 0.22430 0.18682 0.50355 0.21537 0.50685 0.23435 0.50288 0.22313 0.49747 0.17614 0.50259 0.18735 -0.8703 0.7062 0.4892 1.2229 -161.6703 -154.5278 -152.6083 0.6832 1.1286 1.7939 -5.4015 1.7410 3.6604 0.6832 1.1286 1.7939 -41.6740 -28.4038 113.2511 -11.3266 -10.5625 41.3896 -25.6893 -1.4645 26.4908 -6.2875 -11091.6733 -1758.9009 -1230.0618 323.6820 119.4077 342.7145 234.9848 151.7794 183.1809 -2165.3215 -2027.8616 -503.1189 75.9263 40.7145 112.9640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.24349999999987 AuxInfo=1/0/N:14,13,12,16,15,18,17,1,5,6,7,2,3,4,11,10,9,8/E:(9,10,11)(12,13,14)/CRV:4.3,5.3,15.1,16.1/rA:23ClClClClClClClOOO1O1CCCC3C3CCHHHHH/rB:;;;;;;;;;;s8;s9s12;s1s12;s8s10;s9s11;s2s3s4s15;s5s6s7s16;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.646761 0.000000 6.135914 3.021362 0.000000 4.744444 3.022366 3.045529 0.000000 8.257245 8.634921 6.978414 9.099880 0.000000 7.536288 8.602697 6.130831 8.215393 3.019023 0.000000 7.301249 6.143985 4.133151 6.684575 3.025131 3.045684 0.000000 3.295195 4.022822 3.059345 3.062968 6.353973 5.806103 4.531238 0.000000 4.632586 6.436967 4.466569 5.739234 4.022791 3.042287 3.079494 2.956093 0.000000 4.673983 2.982922 3.764550 3.765245 6.782254 7.173949 5.094286 2.331696 4.552662 0.000000 5.469611 7.450740 6.152950 7.344552 2.986102 3.798321 3.731161 4.298823 2.331667 4.959587 0.000000 2.837592 5.226592 4.395202 4.446990 5.728370 5.503824 4.646530 1.497119 2.484529 2.778773 3.193181 0.000000 3.180111 6.357695 4.828778 5.245642 5.214309 4.413951 4.412700 2.406803 1.489105 4.193096 2.762447 1.529877 0.000000 1.881592 5.799377 5.540881 4.772991 6.963020 6.857117 6.148535 2.495358 3.852427 3.250693 4.159704 1.527866 2.562552 0.000000 4.227733 2.784472 2.784034 2.783591 6.784303 6.646845 4.761019 1.380486 3.993331 1.244034 4.984112 2.443152 3.650663 3.175639 0.000000 5.518573 7.013242 5.291764 6.796459 2.785306 2.792421 2.773955 3.873192 1.380232 4.890302 1.244916 3.123031 2.429638 4.402731 4.648662 0.000000 5.185071 1.839544 1.861269 1.861770 7.690151 7.226281 5.202579 2.399239 4.893758 2.483192 6.253263 3.798501 4.740571 4.531721 1.550904 5.699270 0.000000 6.936464 7.446847 5.441979 7.528123 1.838873 1.858673 1.865524 4.876695 2.399430 5.761384 2.483702 4.459511 3.787883 5.849938 5.480391 1.550556 6.265551 0.000000 3.794554 5.185272 4.589566 5.047725 5.093014 5.435867 4.223148 2.121082 2.657505 2.464137 2.665530 1.107701 2.191624 2.132284 2.555565 2.806671 4.030977 4.077841 0.000000 3.289785 7.310299 5.920367 6.210594 5.245572 4.652419 5.069653 3.375952 2.129247 4.904641 2.535413 2.172750 1.103774 2.718536 4.549258 2.606574 5.754814 4.081190 2.636555 0.000000 2.941473 6.478617 4.732608 4.883556 6.026988 4.708679 4.938440 2.529479 2.056477 4.686694 3.790762 2.180049 1.098034 2.976402 3.903492 3.281227 4.722788 4.443042 3.087967 1.814533 0.000000 2.428254 6.728658 6.471239 5.871667 6.827124 6.979655 6.503516 3.447274 4.136282 3.976369 3.887775 2.170091 2.876299 1.100719 4.103377 4.416701 5.540057 5.937928 2.442347 2.604121 3.474336 0.000000 2.431792 5.229738 5.547351 4.466882 7.582307 7.673985 6.583580 2.705612 4.661857 2.734143 4.899964 2.183366 3.509664 1.098631 2.905336 5.160036 4.230263 6.526866 2.522139 3.778593 3.891205 1.805170 0.000000 0.2839874 0.1288472 0.1041744 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= 222 224 224 224 224 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 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= 10731 NPrTT= 49841 LenC2= 8313 LenP2D= 23917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.95D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 219 219 219 219 219 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3789.36618079638 -3788.92129572053 0.444885075850 -3789.57297903284 -0.651683312306 -3789.45464120707 0.118337825768 -3789.68464108684 -0.229999879771 -3789.69652662839 -0.011885541546 -3789.69746308917 -0.000936460785 -3789.69752953175 -0.000066442580 -3789.69757409152 -0.000044559766 -3789.69758034164 -0.000006250123 -3789.69815451370 -0.000574172058 -3789.69815500020 -0.000000486496 -3789.69815477310 0.000000227099 -3789.69815513454 -0.000000361448 -3789.69815515627 -0.000000021724 -3789.69815515723 -0.000000000965 -3789.69815515730 -0.000000000066 -3789.69815515729 0.000000000005 -3789.69815516 18 3.780209552424e+03 -1.382112934871e+04 3.834185100227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255355. IVT= 203096 IEndB= 203096 NGot= 939524096 MDV= 477803230 LenX= 477803230 LenY= 477742273 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42420570e-01 2.77842124e-01 1.92475231e-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 17 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 0.017575865 -0.014682591 0.034465403 0.035502954 -0.009867991 -0.039510427 -0.013297363 0.055217155 0.002405718 0.016447370 -0.023017802 0.049638048 -0.041206004 -0.033789158 -0.010457171 -0.012598156 0.035302300 0.042814968 0.018748305 0.025551902 -0.047520758 0.001605259 0.007483592 0.006577258 -0.005511120 0.013870896 0.000018936 -0.008321532 -0.036349257 -0.059371087 -0.003089088 -0.069299866 0.006567203 -0.000834784 0.003356096 -0.000135797 0.000290595 0.010696358 0.007128773 -0.021400585 -0.010577126 -0.037249355 0.006197324 0.029348152 0.047342688 0.004104906 0.058467055 -0.004925442 -0.019133748 -0.015320422 -0.013851488 0.016142626 -0.021761745 0.008340277 -0.000690544 -0.003274654 0.006381390 0.002820413 -0.001700848 -0.002098569 0.001289219 -0.011456416 -0.002496792 0.007772619 0.006725481 0.000420914 -0.002414529 0.005078889 0.005515311 0.069299866 0.024488326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3789.74774545528 -3789.74776641864 -0.000020963361 -3789.74776663407 -0.000000215432 -3789.74776668701 -0.000000052939 -3789.74776673729 -0.000000050277 -3789.74776675321 -0.000000015925 -3789.74776675367 -0.000000000453 -3789.74776675368 -0.000000000012 -3789.74776675368 -0.000000000003 -3789.74776675 9 3.778351394557e+03 -1.380179976639e+04 3.825841171283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255355. IVT= 203096 IEndB= 203096 NGot= 939524096 MDV= 477803230 LenX= 477803230 LenY= 477742273 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.744161 -100.744149 -100.743931 -100.742341 -100.742017 -100.742012 -100.717357 -18.859535 -18.858725 -18.819654 -18.818232 -10.106352 -10.104585 -10.091633 -10.091067 -10.024482 -10.005875 -9.995306 -9.222690 -9.222610 -9.222559 -9.220840 -9.220657 -9.220491 -9.195962 -7.049651 -7.049643 -7.049536 -7.047787 -7.047727 -7.047461 -7.034392 -7.034348 -7.034115 -7.033918 -7.033874 -7.033689 -7.032549 -7.032216 -7.032207 -7.032096 -7.031789 -7.031720 -7.022040 -7.008041 -7.007598 -1.072275 -1.066945 -0.994426 -0.988453 -0.880777 -0.878901 -0.815865 -0.785354 -0.784880 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10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22403 0.97413 1.01209 1.08539 0.92677 1.79995 1.80294 1.78432 0.22785 0.22745 0.22909 0.88421 0.92376 0.68539 0.91455 0.97676 0.60597 0.74388 1.22395 0.97507 1.01078 1.10025 0.90351 1.79734 1.80356 1.78545 0.22757 0.22687 0.22888 0.85664 0.93812 0.70117 0.81868 0.93409 0.56943 0.74389 1.22394 0.97506 1.01105 1.09897 0.90972 1.79769 1.78535 1.80315 0.22761 0.22908 0.22698 0.85998 0.69768 0.93212 0.82306 0.59745 0.92450 0.74389 1.22395 0.97505 1.01106 1.09859 0.91012 1.79374 1.80272 1.78976 0.22811 0.22708 0.22849 0.80802 0.92551 0.75641 0.75269 0.93017 0.66498 0.74388 1.22395 0.97507 1.01079 1.10043 0.90330 1.78874 1.80238 1.79523 0.22853 0.22696 0.22781 0.74414 0.92303 0.82896 0.64446 0.90418 0.77109 0.74388 1.22395 0.97502 1.01111 1.09851 0.90909 1.80118 1.79526 1.78981 0.22722 0.22795 0.22848 0.90621 0.82750 0.75707 0.88688 0.79463 0.66363 0.74389 1.22394 0.97507 1.01104 1.09878 0.91047 1.79229 1.79746 1.79642 0.22822 0.22775 0.22777 0.78929 0.85569 0.84364 0.71583 0.84032 0.79620 1.13242 0.85923 0.95432 0.90192 1.09928 1.18472 1.13031 0.28725 0.37974 0.29180 1.13241 0.85924 0.95565 0.89296 1.09481 1.17003 1.14982 0.26690 0.35325 0.32366 1.13258 0.85908 0.98323 0.85777 1.15540 1.08403 1.12453 0.39140 0.29929 0.30004 1.13257 0.85908 0.98267 0.85807 1.17250 1.08099 1.11109 0.38580 0.22464 0.38007 1.17446 0.81402 0.75168 0.53061 0.78119 0.80094 0.96442 0.01047 -0.01087 0.15374 1.17441 0.81408 0.74982 0.64994 0.88323 0.81274 0.89613 0.11492 0.12810 0.11912 1.17441 0.81411 0.72751 0.81132 0.94494 0.91223 0.74852 0.24918 0.14075 0.10411 1.17459 0.81408 0.80673 0.14093 0.80800 0.84070 0.80102 0.01654 -0.00170 0.07767 1.17459 0.81409 0.80636 0.14578 0.78953 0.88491 0.77606 0.06292 -0.04612 0.09208 1.17480 0.81364 0.69927 1.11007 0.81140 0.82068 0.76904 0.18506 0.18622 0.19591 1.17480 0.81365 0.70017 1.10446 0.78616 0.83374 0.78112 0.18875 0.18858 0.18728 0.50458 0.19500 0.50611 0.24553 0.50669 0.20548 0.50605 0.20600 0.50625 0.18422 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 Cl Cl Cl Cl Cl O O O O C C C C C C C H H H H H -0.028464 0.154740 0.132718 0.129648 0.157074 0.132613 0.125927 -0.220980 -0.198734 -0.187349 -0.187489 0.029340 -0.342486 -0.627078 0.521438 0.499815 -0.766105 -0.758713 0.300419 0.248360 0.287833 0.287945 0.309529 0.00000 -2.34500021e-01 -5.89003214e-01 5.34331339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5960 -1.4971 1.3581 2.1074 -159.8384 -151.0817 -155.7492 0.0914 -2.9410 -0.6609 -4.2820 4.4747 -0.1928 0.0914 -2.9410 -0.6609 -39.9282 -211.9696 196.5179 -15.3542 -61.7730 69.9857 -28.2146 -48.8383 60.2300 3.2159 -7736.4162 -2666.7532 -2063.9278 448.7609 89.7274 493.4335 637.7179 72.8565 606.6771 -1795.2506 -1595.7023 -835.1456 212.0970 -5.9606 191.7249 0 -3789.7477668 5.842E-9 2.505E-5 -3.1835557,3.3268611,-0.1433054,0.067927,-2.1865625,-0.4913747 C01 [X(C7H5Cl7O4)] -0.2345 -0.5890032 0.5343313 @ -0.000002876 -0.000000086 -0.000030118 -0.000000878 -0.000001481 -0.000016063 -0.000005393 0.000013705 -0.000002449 0.000019345 -0.000004655 0.000014498 -0.000024822 -0.000006569 0.000006817 -0.000029565 0.000042027 0.000077655 -0.000041358 -0.000014729 0.000027746 0.000001104 0.000011009 -0.000022900 -0.000031346 0.000021013 0.000004441 0.000003451 -0.000007819 -0.000007233 -0.000018045 -0.000005272 0.000010513 -0.000010048 0.000001841 0.000006735 0.000029223 -0.000047803 -0.000004059 0.000024345 -0.000022674 0.000037025 -0.000013144 0.000024600 0.000009143 0.000023874 0.000016135 0.000005050 -0.000026959 -0.000010201 -0.000025640 0.000094316 -0.000037649 -0.000081871 0.000009065 -0.000000869 -0.000006275 -0.000004079 0.000012257 0.000006944 0.000005137 0.000008590 0.000000637 -0.000002125 0.000005356 -0.000004437 0.000000775 0.000003273 -0.000006161 396.24349999999987 AuxInfo=1/0/N:14,13,12,16,15,18,17,1,5,6,7,2,3,4,11,10,9,8/E:(9,10,11)(12,13,14)/CRV:4.3,5.3,15.1,16.1/rA:23ClClClClClClClOOO1O1CCCC3C3CCHHHHH/rB:;;;;;;;;;;s8;s9s12;s1s12;s8s10;s9s11;s2s3s4s15;s5s6s7s16;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244463 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H5Cl7O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.24349999999987 0 1 AuxInfo=1/0/N:14,13,12,16,15,18,17,1,5,6,7,2,3,4,11,10,9,8/E:(9,10,11)(12,13,14)/CRV:4.3,5.3,15.1,16.1/rA:23ClClClClClClClOOO1O1CCCC3C3CCHHHHH/rB:;;;;;;;;;;s8;s9s12;s1s12;s8s10;s9s11;s2s3s4s15;s5s6s7s16;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4855.inp" -scrdir="/scratch/" chk=000244463-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 000244463 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 35 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.000143 0.000059 0.078665 0.020330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.053263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.8594727775 246 536 246 99 99 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 0 396.24349999999987 AuxInfo=1/0/N:14,13,12,16,15,18,17,1,5,6,7,2,3,4,11,10,9,8/E:(9,10,11)(12,13,14)/CRV:4.3,5.3,15.1,16.1/rA:23ClClClClClClClOOO1O1CCCC3C3CCHHHHH/rB:;;;;;;;;;;s8;s9s12;s1s12;s8s10;s9s11;s2s3s4s15;s5s6s7s16;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.646761 0.000000 6.135914 3.021363 0.000000 4.744445 3.022366 3.045529 0.000000 8.257245 8.634920 6.978414 9.099880 0.000000 7.536288 8.602697 6.130830 8.215392 3.019023 0.000000 7.301248 6.143985 4.133151 6.684574 3.025131 3.045684 0.000000 3.295195 4.022822 3.059345 3.062969 6.353973 5.806102 4.531238 0.000000 4.632587 6.436967 4.466569 5.739234 4.022790 3.042286 3.079494 2.956094 0.000000 4.673984 2.982921 3.764551 3.765245 6.782254 7.173949 5.094286 2.331696 4.552663 0.000000 5.469610 7.450740 6.152950 7.344551 2.986102 3.798321 3.731161 4.298822 2.331667 4.959587 0.000000 2.837592 5.226591 4.395202 4.446990 5.728369 5.503823 4.646529 1.497119 2.484529 2.778774 3.193180 0.000000 3.180111 6.357694 4.828777 5.245642 5.214309 4.413951 4.412699 2.406803 1.489105 4.193096 2.762446 1.529876 0.000000 1.881592 5.799377 5.540881 4.772992 6.963020 6.857117 6.148535 2.495359 3.852428 3.250694 4.159703 1.527866 2.562552 0.000000 4.227734 2.784471 2.784033 2.783591 6.784302 6.646845 4.761018 1.380486 3.993331 1.244034 4.984112 2.443152 3.650662 3.175640 0.000000 5.518573 7.013242 5.291764 6.796460 2.785305 2.792421 2.773955 3.873192 1.380232 4.890302 1.244915 3.123031 2.429638 4.402732 4.648662 0.000000 5.185071 1.839544 1.861269 1.861770 7.690150 7.226281 5.202578 2.399239 4.893758 2.483193 6.253263 3.798501 4.740570 4.531722 1.550904 5.699270 0.000000 6.936464 7.446847 5.441979 7.528123 1.838873 1.858672 1.865525 4.876696 2.399429 5.761385 2.483702 4.459511 3.787883 5.849938 5.480391 1.550556 6.265551 0.000000 3.794554 5.185272 4.589565 5.047725 5.093014 5.435867 4.223148 2.121081 2.657505 2.464138 2.665530 1.107700 2.191623 2.132284 2.555565 2.806671 4.030976 4.077841 0.000000 3.289785 7.310299 5.920366 6.210594 5.245571 4.652418 5.069653 3.375952 2.129248 4.904642 2.535412 2.172750 1.103775 2.718536 4.549258 2.606574 5.754814 4.081189 2.636555 0.000000 2.941473 6.478617 4.732608 4.883556 6.026988 4.708679 4.938439 2.529479 2.056477 4.686694 3.790761 2.180048 1.098034 2.976402 3.903492 3.281228 4.722787 4.443042 3.087967 1.814533 0.000000 2.428254 6.728658 6.471239 5.871667 6.827123 6.979654 6.503515 3.447274 4.136282 3.976370 3.887775 2.170092 2.876299 1.100719 4.103377 4.416700 5.540058 5.937928 2.442347 2.604121 3.474336 0.000000 2.431792 5.229738 5.547352 4.466882 7.582307 7.673986 6.583580 2.705612 4.661857 2.734143 4.899964 2.183367 3.509665 1.098631 2.905337 5.160037 4.230263 6.526866 2.522139 3.778594 3.891205 1.805170 0.000000 C7H5Cl7O4 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 0 396.24349999999987 AuxInfo=1/0/N:14,13,12,16,15,18,17,1,5,6,7,2,3,4,11,10,9,8/E:(9,10,11)(12,13,14)/CRV:4.3,5.3,15.1,16.1/rA:23ClClClClClClClOOO1O1CCCC3C3CCHHHHH/rB:;;;;;;;;;;s8;s9s12;s1s12;s8s10;s9s11;s2s3s4s15;s5s6s7s16;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.2839874 0.1288472 0.1041744 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= 49841 LenC2= 8313 LenP2D= 23917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.95D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -3789.38555622208 -3787.89419226026 1.491363961823 -3788.99151310010 -1.097320839845 -3789.72450027836 -0.732987178262 -3789.72702024127 -0.002519962909 -3789.74444355056 -0.017423309289 -3789.74648531118 -0.002041760617 -3789.74718923326 -0.000703922085 -3789.74733308504 -0.000143851777 -3789.74739707460 -0.000063989561 -3789.74780798588 -0.000410911280 -3789.74780757556 0.000000410320 -3789.74780780819 -0.000000232634 -3789.74780841364 -0.000000605443 -3789.74780869953 -0.000000285894 -3789.74780870403 -0.000000004502 -3789.74780870428 -0.000000000244 -3789.74780870424 0.000000000040 -3789.74780870423 0.000000000002 -3789.74780870 19 3.778351437350e+03 -1.380179996878e+04 3.825841249952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255747. IVT= 203488 IEndB= 203488 NGot= 939524096 MDV= 477802838 LenX= 477802838 LenY= 477741881 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= 30381 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469059663. 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= 30381 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= 2.02D-14 1.39D-09 XBig12= 2.70D+02 4.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.02D-14 1.39D-09 XBig12= 1.74D+02 2.68D+00. 69 vectors produced by pass 2 Test12= 2.02D-14 1.39D-09 XBig12= 1.06D+00 1.58D-01. 69 vectors produced by pass 3 Test12= 2.02D-14 1.39D-09 XBig12= 3.71D-03 4.98D-03. 68 vectors produced by pass 4 Test12= 2.02D-14 1.39D-09 XBig12= 2.25D-06 1.14D-04. 21 vectors produced by pass 5 Test12= 2.02D-14 1.39D-09 XBig12= 2.77D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 2.02D-14 1.39D-09 XBig12= 5.41D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 368 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.106 2.153 146.822 -2.405 -10.215 144.995 255.000 -2.221 243.080 -11.043 -22.263 327.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1652.700S 2018-01-24T13:00:44.000+01:00 -100.74418 -100.74416 -100.74394 -100.74234 -100.74202 -100.74199 -100.71735 -18.85953 -18.85873 -18.81965 -18.81822 -10.10636 -10.10458 -10.09164 -10.09106 -10.02449 -10.00588 -9.99530 -9.22269 -9.22263 -9.22256 -9.22084 -9.22066 -9.22047 -9.19595 -7.04965 -7.04965 -7.04956 -7.04778 -7.04773 -7.04744 -7.03439 -7.03437 -7.03412 -7.03392 -7.03390 -7.03369 -7.03255 -7.03221 -7.03219 -7.03209 -7.03179 -7.03170 -7.02203 -7.00803 -7.00759 -1.07227 -1.06694 -0.99442 -0.98845 -0.88078 -0.87890 -0.81586 -0.78536 -0.78489 -0.78318 -0.78279 -0.75985 -0.70258 -0.66826 -0.64631 -0.60026 -0.56136 -0.53990 -0.50475 -0.50074 -0.48611 -0.47422 -0.46987 -0.46252 -0.45274 -0.44724 -0.43893 -0.42993 -0.42672 -0.41996 -0.40630 -0.39595 -0.38236 -0.35928 -0.35292 -0.32682 -0.32556 -0.32449 -0.32311 -0.31686 -0.31463 -0.30914 -0.30844 -0.30025 -0.29856 -0.29765 -0.29465 -0.28418 -0.28306 -0.28165 -0.27972 -0.27600 -0.27338 -0.12699 -0.12499 -0.11051 -0.10789 -0.06682 -0.06570 -0.05727 -0.02346 -0.01985 0.00638 0.01762 0.05023 0.08100 0.08394 0.09419 0.10523 0.12379 0.13457 0.15263 0.15859 0.17587 0.18646 0.21098 0.21524 0.23309 0.24624 0.26350 0.27602 0.27836 0.28645 0.29060 0.30292 0.31442 0.32495 0.33943 0.34592 0.35489 0.37724 0.39339 0.39747 0.41312 0.41847 0.43111 0.44492 0.46601 0.49588 0.52095 0.54057 0.54456 0.55606 0.56462 0.56804 0.58213 0.58852 0.60341 0.61114 0.62033 0.62329 0.64761 0.66113 0.66690 0.67554 0.68178 0.69679 0.69833 0.70264 0.70665 0.70943 0.71691 0.72487 0.74269 0.76628 0.76982 0.77295 0.80116 0.81704 0.82829 0.84150 0.84443 0.86117 0.87258 0.89268 0.90165 0.91187 0.95596 0.96834 0.99938 1.01724 1.02724 1.03674 1.07194 1.08532 1.14763 1.18425 1.20434 1.22187 1.27843 1.61472 1.62670 1.68108 1.71087 5.81696 5.83020 5.83366 5.83415 5.84537 5.85061 5.85398 5.86041 5.86278 5.86880 5.87214 5.87475 5.87718 5.87805 5.87960 5.88046 5.88253 5.88470 5.88954 5.90680 5.91555 8.53710 8.54857 8.64909 8.65916 8.66364 8.70389 8.70562 22.30577 22.31487 22.40311 22.47302 22.47824 22.53622 22.56353 41.45772 41.46207 41.48272 41.49073 217.40682 217.42026 217.52435 217.53585 217.54102 217.58832 217.59005 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 Cl Cl Cl Cl Cl O O O O C C C C C C C H H H H H -0.028480 0.154748 0.132690 0.129627 0.157098 0.132589 0.125938 -0.220946 -0.198657 -0.187376 -0.187470 0.029295 -0.342528 -0.627138 0.521444 0.499692 -0.766094 -0.758643 0.300485 0.248387 0.287851 0.287945 0.309543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl O O O O C C C C C C C -0.028480 0.154748 0.132690 0.129627 0.157098 0.132589 0.125938 -0.220946 -0.198657 -0.187376 -0.187470 0.329781 0.193709 -0.029650 0.521444 0.499692 -0.766094 -0.758643 0.00000 -1.12088673e-01 8.21336032e-01 -1.91856372e-02 1.63105743e+02 2.15328555e+00 1.46822237e+02 -2.40476036e+00 -1.02145937e+01 1.44994763e+02 -4.7024 0.0009 0.0017 0.0020 4.2407 6.5315 13.1599 15.7974 18.8446 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 12.8926 15.7075 18.7829 36.8424 38.0627 51.8942 63.7919 71.3774 92.9133 128.5415 141.3741 155.5010 183.0091 200.2784 214.8901 225.8452 237.8206 265.8823 267.7276 274.3060 284.2301 319.6165 331.8756 381.0457 396.4887 399.4159 413.8016 449.4580 576.7048 614.2163 618.6876 652.0320 699.0567 714.3297 742.1937 757.6449 760.9982 765.2029 808.6786 860.3218 883.8038 934.9428 974.9258 996.3399 1024.0453 1116.3381 1150.7804 1171.2274 1185.9180 1251.8616 1260.3176 1313.8505 1327.3136 1377.3581 1434.1617 1447.2635 1640.7241 1644.1596 3018.2390 3050.4713 3066.8759 3149.6321 3153.8884 29.2252 29.2006 24.5450 18.9788 16.9526 15.8606 13.1226 11.6053 17.0826 12.3456 14.1817 9.7931 7.4341 9.2864 15.1020 14.1383 13.1784 20.5370 16.8787 18.0298 15.3153 4.1589 8.8960 7.1704 19.7391 9.8903 4.8236 4.6666 6.7777 11.9780 12.6893 5.8917 6.4627 8.3751 7.6743 11.7366 12.0521 10.6653 5.5023 7.8238 1.7713 9.7228 5.6943 2.5102 2.2157 2.1828 5.0930 9.1674 1.3029 1.3276 1.2043 1.3014 1.2788 1.3869 1.0891 1.0925 11.4589 12.2496 1.0837 1.0626 1.0587 1.1089 1.1043 0.0029 0.0042 0.0051 0.0152 0.0145 0.0252 0.0315 0.0348 0.0869 0.1202 0.1670 0.1395 0.1467 0.2195 0.4109 0.4249 0.4391 0.8554 0.7128 0.7993 0.7290 0.2503 0.5773 0.6134 1.8283 0.9296 0.4866 0.5554 1.3281 2.6624 2.8618 1.4758 1.8608 2.5179 2.4907 3.9694 4.1123 3.6794 2.1201 3.4118 0.8152 5.0074 3.1888 1.4682 1.3690 1.6027 3.9738 7.4093 1.0797 1.2258 1.1270 1.3236 1.3274 1.5502 1.3198 1.3483 18.1746 19.5102 5.8167 5.8257 5.8670 6.4811 6.4721 0.0390 0.0068 0.1467 0.8333 0.0473 1.4227 2.7143 0.3304 0.1175 0.8024 0.8334 2.9862 5.0589 1.0501 2.5409 0.5605 3.1221 0.1491 0.7129 2.1577 0.4425 10.0672 0.3678 5.9672 1.2402 11.1888 21.2440 7.7889 6.5544 153.9270 117.7362 15.8425 26.3164 37.7349 73.2539 92.9060 33.6052 130.4682 45.8016 6.4680 6.2144 109.7478 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