Gaussian 09 GINC-KIMIK2024 CBGUSER 000040555 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 83.4958 0 1 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:12ClCCC3C3HHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19460.inp" -scrdir="/scratch/" chk=000040555.chk nprocshared=4 mem=7GB #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 000040555 1 2 3 4 5 6 7 8 9 10 11 12 35 12 12 12 12 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 3 3 4 5 5 4 3 4 6 7 8 9 10 5 11 12 1.7316 1.5227 1.5012 1.0968 1.0975 1.0951 1.0947 1.0952 1.3384 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 8 8 9 1 1 2 4 4 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 8 9 10 9 10 10 2 5 5 11 12 12 112.5413 109.7567 108.5935 110.3561 109.5864 105.7667 111.2796 110.1309 111.2686 107.9287 108.1685 107.9356 116.0455 119.852 124.068 121.7945 120.9117 117.2938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 9 10 8 9 10 8 9 10 1 5 1 5 1 5 11 12 11 12 -61.1149 179.2406 59.5947 62.2013 -57.4432 -177.0891 177.38 57.7355 -61.9104 87.8535 -89.9987 -35.1276 147.0202 -151.2083 30.9395 1.1414 -178.8246 178.9164 -1.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 12 12 12 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= 1176 NPrTT= 5585 LenC2= 1158 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.16D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00466 0.01845 0.02782 0.03017 0.04209 0.05216 0.05617 0.05695 0.09700 0.12827 0.14304 0.15989 0.16003 0.16050 0.16105 0.18191 0.21800 0.25885 0.28858 0.30744 0.33244 0.34032 0.34126 0.34246 0.34324 0.35033 0.35382 0.37672 0.62892 RFO step: Lambda=-3.67115585D-06. 1 2 3 0.00273601 0.00000702 0.00000000 0.00000715 0.00000466 0.00000466 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.50715 2.92832 2.84962 2.09243 2.09197 2.08506 2.08721 2.08633 2.55043 2.06452 2.07089 1.98793 1.90674 1.91545 1.90265 1.87862 1.86863 1.93376 1.92228 1.93694 1.88989 1.88794 1.89170 1.97365 2.06024 2.24929 2.14109 2.08515 2.05694 -1.05329 3.13933 1.04445 1.07870 -1.01187 -3.10675 3.12254 1.03197 -1.06291 1.11059 -2.02831 -1.02364 2.12064 -3.04476 0.09953 -0.00046 -3.13729 3.13833 0.00149 -0.00081 0.00003 0.00036 0.00023 -0.00001 0.00011 0.00011 0.00013 0.00042 0.00013 0.00005 0.00000 -0.00004 0.00012 0.00004 -0.00010 -0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00005 -0.00001 0.00019 0.00035 -0.00054 0.00006 -0.00004 -0.00002 -0.00003 -0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00008 0.00002 -0.00006 0.00008 0.00000 -0.00001 -0.00018 0.00007 -0.00009 0.00007 -0.00021 -0.00009 -0.00003 -0.00004 -0.00016 -0.00008 -0.00008 -0.00016 -0.00008 -0.00007 0.00074 0.00013 -0.00061 0.00005 -0.00005 -0.00031 0.00006 -0.00008 0.00007 0.00002 0.00006 -0.00014 0.00022 -0.00043 0.00025 -0.00017 0.00020 -0.00002 -0.00066 -0.00068 -0.00050 -0.00001 -0.00003 0.00015 -0.00067 -0.00069 -0.00051 0.00017 -0.00222 -0.00053 -0.00292 -0.00016 -0.00254 -0.00061 -0.00055 0.00190 0.00196 -0.00466 -0.00038 0.00084 0.00059 -0.00002 0.00032 0.00027 0.00032 0.00075 0.00036 -0.00001 0.00011 -0.00027 0.00113 -0.00008 -0.00044 -0.00050 0.00048 0.00013 0.00028 -0.00029 -0.00059 -0.00004 0.00126 0.00184 -0.00309 0.00011 0.00020 -0.00030 -0.00179 -0.00181 -0.00203 -0.00202 -0.00204 -0.00226 -0.00213 -0.00215 -0.00237 0.00162 -0.00056 0.00195 -0.00023 0.00281 0.00063 -0.00011 -0.00430 0.00216 -0.00202 -0.00459 -0.00059 0.00075 0.00056 -0.00006 0.00016 0.00019 0.00024 0.00059 0.00029 -0.00008 0.00085 -0.00015 0.00052 -0.00004 -0.00048 -0.00081 0.00054 0.00005 0.00035 -0.00027 -0.00053 -0.00018 0.00146 0.00139 -0.00286 -0.00007 0.00040 -0.00032 -0.00246 -0.00250 -0.00254 -0.00203 -0.00207 -0.00211 -0.00280 -0.00284 -0.00288 0.00179 -0.00278 0.00143 -0.00315 0.00266 -0.00191 -0.00071 -0.00484 0.00406 -0.00007 3.50256 2.92772 2.85038 2.09300 2.09192 2.08522 2.08740 2.08657 2.55102 2.06481 2.07081 1.98878 1.90659 1.91597 1.90262 1.87814 1.86782 1.93430 1.92233 1.93729 1.88962 1.88740 1.89152 1.97511 2.06163 2.24644 2.14102 2.08555 2.05662 -1.05574 3.13683 1.04191 1.07667 -1.01395 -3.10886 3.11974 1.02912 -1.06579 1.11238 -2.03109 -1.02222 2.11750 -3.04209 0.09762 -0.00117 3.14105 -3.14080 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000813 0.000185 0.007719 0.002737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.816302e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 3 3 4 5 5 4 3 4 6 7 8 9 10 5 11 12 1.8559 1.5496 1.508 1.1073 1.107 1.1034 1.1045 1.104 1.3496 1.0925 1.0959 -DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 6 2 2 2 8 8 9 1 1 2 4 4 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 8 9 10 9 10 10 2 5 5 11 12 12 113.9 109.2484 109.7473 109.0141 107.6369 107.0646 110.7961 110.1384 110.9787 108.2825 108.1707 108.3862 113.0818 118.043 128.875 122.6752 119.4704 117.8539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-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 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 8 9 10 8 9 10 8 9 10 1 5 1 5 1 5 11 12 11 -60.3489 179.8701 59.8424 61.8049 -57.976 -178.0038 178.9083 59.1273 -60.9004 63.6323 -116.2134 -58.6505 121.5038 -174.4518 5.7026 -0.0263 180.2463 -180.1872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:12ClCCC3C3HHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.744931 0.000000 3.511332 1.522679 0.000000 1.731579 1.501184 2.514884 0.000000 2.664008 2.509173 3.352946 1.338420 0.000000 2.801147 1.096784 2.156509 2.145216 3.336041 0.000000 3.636272 1.097461 2.142108 2.136011 2.681438 1.749709 0.000000 3.244392 2.174407 1.095077 2.797266 3.777468 2.524334 3.065431 0.000000 4.435010 2.159682 1.094683 3.457426 4.298965 2.476634 2.461004 1.770751 0.000000 3.992583 2.174346 1.095178 2.785455 3.199610 3.075476 2.505230 1.773844 1.770911 0.000000 2.832044 3.501150 4.291948 2.121050 1.085007 4.226564 3.747605 4.549174 5.294665 4.094857 0.000000 3.677404 2.754650 3.470831 2.112115 1.085117 3.707875 2.526392 4.138536 4.272427 3.102953 1.853236 0.000000 5.6914806 2.8626877 2.1419539 -9.18294 -7.00796 -6.99516 -6.99430 -0.81732 -0.71414 -0.66344 -0.57746 -0.48921 -0.43460 -0.41914 -0.37933 -0.37143 -0.34644 -0.31523 -0.30648 -0.30326 -0.26484 -0.21682 -0.02957 0.02518 0.10761 0.10835 0.12376 0.13965 0.16840 0.17092 0.19130 0.19710 0.20966 0.24779 0.25820 0.26883 0.28346 0.30488 0.33969 0.36225 0.38783 0.42017 0.42682 0.44955 0.52028 0.56985 0.66179 0.68614 0.69703 0.73062 0.82883 0.92448 0.94528 0.96660 1.07538 1.08429 1.10538 1.11000 1.17864 1.21796 1.33906 5.87926 5.90293 5.90554 8.80410 22.35915 22.57142 22.64779 22.68343 217.71028 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 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 -100.70170 -9.95654 -9.90788 -9.89526 -9.88726 -9.18294 -7.00796 -6.99516 -6.99430 -0.81732 -0.71414 -0.66344 -0.57746 -0.48921 -0.43460 -0.41914 -0.37933 -0.37143 -0.34644 -0.31523 -0.30648 -0.30326 -0.26484 -0.21682 -0.02957 0.02518 0.10761 0.10835 0.12376 0.13965 0.16840 0.17092 0.19130 0.19710 0.20966 0.24779 0.25820 0.26883 0.28346 0.30488 0.33969 0.36225 0.38783 0.42017 0.42682 0.44955 0.52028 0.56985 0.66179 0.68614 0.69703 0.73062 0.82883 0.92448 0.94528 0.96660 1.07538 1.08429 1.10538 1.11000 1.17864 1.21796 1.33906 5.87926 5.90293 5.90554 8.80410 22.35915 22.57142 22.64779 22.68343 217.71028 0.39718 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00146 0.00000 0.00001 0.02677 0.01764 -0.01152 0.00393 -0.01154 0.00766 0.00038 0.00213 -0.00304 0.00147 0.00100 -0.00003 0.00000 -0.00001 0.00000 -0.00016 -0.01124 0.00162 0.00149 0.00020 0.00380 -0.00252 -0.00103 -0.00265 -0.00013 -0.00422 0.00185 0.00705 0.00231 -0.00095 -0.00360 0.00302 -0.00283 -0.00712 0.00436 -0.00360 -0.00575 -0.00859 0.00076 0.00232 -0.00519 -0.00308 -0.00081 0.01407 0.00755 -0.01355 0.00274 0.00280 -0.00656 0.00255 -0.00860 0.01465 0.00667 0.00964 0.00005 0.00200 -0.00444 0.11072 -0.00060 -0.00007 -0.00043 -0.00046 -1.51587 0.67118 0.00000 0.00002 0.00002 0.00000 -0.32928 -0.00416 0.00001 0.00004 0.08038 0.05308 -0.03470 0.01188 -0.03490 0.02315 0.00115 0.00644 -0.00923 0.00450 0.00307 -0.00008 0.00004 -0.00003 0.00000 -0.00052 -0.03457 0.00473 0.00434 0.00054 0.01172 -0.00759 -0.00311 -0.00816 -0.00051 -0.01269 0.00535 0.02097 0.00694 -0.00266 -0.01016 0.00877 -0.00858 -0.02155 0.01341 -0.01075 -0.01730 -0.02550 0.00225 0.00674 -0.01464 -0.00862 -0.00238 0.03998 0.02145 -0.03857 0.00772 0.00832 -0.01880 0.00722 -0.02489 0.04213 0.01936 0.02803 0.00021 0.00760 -0.01697 0.45614 -0.00201 -0.00027 -0.00148 -0.00164 1.83958 0.01162 -0.00003 -0.00015 -0.00012 0.00000 0.53724 0.00710 -0.00003 -0.00005 -0.17873 -0.11920 0.07825 -0.02706 0.08008 -0.05285 -0.00259 -0.01492 0.02160 -0.01086 -0.00746 0.00015 -0.00032 0.00012 -0.00004 0.00150 0.08481 -0.00915 -0.00863 -0.00050 -0.02915 0.01713 0.00714 0.01997 0.00245 0.02845 -0.00992 -0.04500 -0.01542 0.00416 0.01634 -0.01690 0.02013 0.04985 -0.03315 0.02348 0.03889 0.05412 -0.00480 -0.01277 0.02350 0.01334 0.00492 -0.06728 -0.03614 0.06570 -0.01224 -0.01786 0.03324 -0.01204 0.04665 -0.07597 -0.03658 -0.05344 -0.00104 -0.03527 0.07923 -2.63969 0.01515 0.00220 0.01168 0.01344 -1.38399 -0.00302 0.00008 0.00034 0.00028 -0.00001 0.57233 0.00738 -0.00002 -0.00009 -0.27786 -0.18237 0.11903 -0.04022 0.11780 -0.08005 -0.00408 -0.02149 0.02976 -0.01311 -0.00861 0.00042 0.00099 -0.00018 0.00014 0.00057 0.10701 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0.05938 -0.15034 0.04118 0.11002 -0.13930 -0.10884 -0.03379 0.00004 -0.04015 -0.00451 0.00505 0.08180 0.01733 0.00515 -0.07734 -0.04766 0.05065 0.02528 0.01090 -0.04023 0.10850 -0.07861 0.07356 0.02619 0.00268 0.10184 0.03964 0.05398 -0.05509 -0.04398 -0.06336 -0.03635 -0.10343 -0.11017 -0.07524 -0.01578 -0.00248 -0.09867 0.03231 0.46033 -0.14069 0.17675 -0.34258 -0.11097 -0.44470 -0.02643 -1.05053 0.58992 0.59684 -0.00081 -0.00995 -0.00148 0.00522 0.02355 -0.00096 0.00733 0.00869 0.00095 -0.00013 -0.00068 0.00203 0.00105 0.00075 -0.00345 -0.00059 -0.00015 -0.00133 0.00705 0.01027 0.02332 0.03584 -0.06713 -0.00332 -0.06037 0.02323 0.06720 -0.10857 -0.09262 -0.02594 -0.00286 -0.05671 0.00571 -0.04134 0.08438 -0.37745 -0.25184 -0.64295 -0.39933 0.54422 0.07713 -0.19130 -0.81273 1.08012 -0.90892 1.35102 0.40613 0.28682 1.54450 0.18537 0.05204 -0.51887 0.03507 0.02111 -1.26776 -2.11436 0.27937 -0.37996 1.55568 1.08116 -0.73380 -0.14806 -1.31283 0.06368 -0.71115 0.43834 0.57127 0.78645 0.40116 1.84127 -2.52358 -2.08579 0.00129 0.16757 0.02792 0.24853 -0.03889 -0.06061 -0.04956 -0.08713 0.05311 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74381 1.22406 0.97408 1.01068 1.08438 0.93371 1.79811 1.78911 1.80186 0.22743 0.22785 0.22759 0.86749 0.75619 0.90999 0.84621 0.65680 0.95294 1.17423 0.81425 0.72718 0.62598 0.84897 0.94731 0.89770 0.03947 0.22391 0.13000 1.17422 0.81438 0.72878 0.66381 0.89455 0.93445 0.89314 0.16311 0.23608 0.15950 1.17451 0.81400 0.77122 0.45425 0.88149 0.84445 0.82487 -0.01927 -0.06251 0.21270 1.17436 0.81427 0.74904 0.55796 0.92477 0.91840 0.80389 0.25359 0.12254 0.26727 0.51398 0.25535 0.51499 0.26227 0.51348 0.25689 0.51505 0.26272 0.51397 0.25996 0.51300 0.24550 0.51426 0.25348 1.3329 -1.0839 -0.2725 1.7394 -37.7390 -37.4212 -39.0339 1.2246 -1.3117 -0.3944 0.3257 0.6435 -0.9692 1.2246 -1.3117 -0.3944 17.4540 -25.8824 -4.5927 6.0495 -9.3257 -0.0402 7.4832 -6.0353 -0.5837 1.1327 -447.7961 -254.8248 -91.3369 31.9896 -6.2390 24.4852 -1.2439 1.5996 -2.1521 -118.5994 -92.4020 -59.8136 -3.5607 -1.5935 8.2237 0 0 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:12ClCCC3C3HHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.812949 0.000000 3.312459 1.549599 0.000000 1.855904 1.507955 2.562927 0.000000 2.760626 2.578777 3.650121 1.349631 0.000000 2.981933 1.107268 2.181418 2.141951 3.274878 0.000000 3.771391 1.107024 2.187683 2.123911 2.692467 1.780715 0.000000 2.903169 2.198353 1.103365 2.841078 4.064404 2.541094 3.107984 0.000000 4.291343 2.190824 1.104504 3.505845 4.565213 2.506989 2.521914 1.789397 0.000000 3.725055 2.201176 1.104039 2.840339 3.625088 3.105642 2.545753 1.787758 1.791113 0.000000 2.902289 3.565291 4.537954 2.146420 1.092499 4.176834 3.779882 4.782369 5.523884 4.455781 0.000000 3.787298 2.843712 3.939974 2.116060 1.095869 3.603687 2.505310 4.595059 4.698989 3.804881 1.874359 0.000000 4.8380109 3.0775249 2.0671502 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 5585 LenC2= 1153 LenP2D= 4218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.26D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -616.171020145664 -616.212278053851 -0.041257908187 -616.329358738389 -0.117080684539 -616.330695591280 -0.001336852890 -616.346175251002 -0.015479659722 -616.346243976015 -0.000068725013 -616.346247810027 -0.000003834012 -616.346248498424 -0.000000688397 -616.346388971027 -0.000140472604 -616.346389024807 -0.000000053779 -616.346388999755 0.000000025051 -616.346389030705 -0.000000030950 -616.346389031106 -0.000000000401 -616.346389031112 -0.000000000006 -616.346389031116 -0.000000000004 -616.346389031 15 6.145371305853e+02 -1.884778528749e+03 4.394495587386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24390452e-01 -4.26443742e-01 -1.07192259e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 6 6 6 6 1 1 1 1 1 1 1 -0.021236061 0.039857221 0.006125149 0.000396359 -0.000030668 -0.007485601 0.006557293 0.003294534 0.005679284 0.022005839 -0.027932970 -0.009296337 -0.009106161 -0.010023625 0.003468283 -0.000693736 0.005367394 -0.003304128 -0.001377332 -0.005876388 -0.002248130 -0.000971461 0.004917725 0.003978225 0.006832298 0.001109578 -0.001898757 -0.000579392 -0.004331055 0.003812369 -0.005565437 -0.001376973 0.003195110 0.003737792 -0.004974773 -0.002025467 0.039857221 0.010618940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.353676139838 -616.354128768168 -0.000452628331 -616.354117176591 0.000011591577 -616.354131655132 -0.000014478540 -616.354131949675 -0.000000294543 -616.354150598208 -0.000018648533 -616.354150656466 -0.000000058257 -616.354150655153 0.000000001313 -616.354150664199 -0.000000009047 -616.354150666783 -0.000000002583 -616.354150666865 -0.000000000083 -616.354150666867 -0.000000000002 -616.354150666869 -0.000000000002 -616.354150667 13 6.141760375535e+02 -1.876082078796e+03 4.353810047953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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 -100.693275 -9.968642 -9.918449 -9.906884 -9.892178 -9.172268 -6.997621 -6.984670 -6.984182 -0.787429 -0.706835 -0.667496 -0.578866 -0.487517 -0.429691 -0.416096 -0.389181 -0.354836 -0.343929 -0.314700 -0.311278 -0.288581 -0.261059 -0.223659 -0.035708 -0.015819 0.098503 0.104541 0.121412 0.132166 0.162461 0.168142 0.182347 0.189761 0.203300 0.246506 0.249682 0.263973 0.281629 0.296618 0.343541 0.356357 0.388645 0.403011 0.408875 0.453153 0.509478 0.562122 0.663867 0.690840 0.697302 0.737017 0.817543 0.895214 0.926038 0.953099 1.069484 1.075119 1.091551 1.126479 1.169686 1.200952 1.311238 5.887861 5.914483 5.921563 8.752081 22.343302 22.563300 22.634180 22.668644 217.642439 137.016962 15.958335 15.957786 15.955704 15.957809 21.398022 20.479636 20.497030 20.497250 2.221151 2.089272 1.686104 1.402632 1.581702 1.179028 1.112066 1.075196 1.359238 1.264875 1.295417 1.325535 1.744593 2.367845 1.664830 1.469092 2.548698 1.050991 1.043734 1.064110 1.171514 1.129466 1.040474 1.001803 1.128213 0.920261 1.241297 1.378004 1.286931 1.419286 1.214272 1.686052 1.478027 1.896888 1.486832 2.512179 1.760560 2.231120 3.276485 2.311173 3.044358 2.932825 3.202930 2.872846 3.121853 3.112394 3.115023 2.500093 2.614097 2.563949 2.995328 2.829270 2.782574 2.779665 16.519900 16.556412 16.541391 34.817970 57.399331 57.404448 57.382529 57.397089 561.836222 6.141760375535D+02 PT175S Sun May 7 03:03:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C H H H H H H H -0.032283 -0.428990 -0.662032 0.104290 -0.586099 0.230673 0.222737 0.229638 0.222234 0.226078 0.241494 0.232261 0.00000 -9.17227 -6.99762 -6.98467 -6.98418 -0.78743 -0.70683 -0.66750 -0.57887 -0.48752 -0.42969 -0.41610 -0.38918 -0.35484 -0.34393 -0.31470 -0.31128 -0.28858 -0.26106 -0.22366 -0.03571 -0.01582 0.09850 0.10454 0.12141 0.13217 0.16246 0.16814 0.18235 0.18976 0.20330 0.24651 0.24968 0.26397 0.28163 0.29662 0.34354 0.35636 0.38864 0.40301 0.40888 0.45315 0.50948 0.56212 0.66387 0.69084 0.69730 0.73702 0.81754 0.89521 0.92604 0.95310 1.06948 1.07512 1.09155 1.12648 1.16969 1.20095 1.31124 5.88786 5.91448 5.92156 8.75208 22.34330 22.56330 22.63418 22.66864 217.64244 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 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 -100.69328 -9.96864 -9.91845 -9.90688 -9.89218 -9.17227 -6.99762 -6.98467 -6.98418 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-0.00022 -0.00023 -0.00003 -0.00045 -0.00005 -0.00001 0.00006 0.00006 0.01441 -0.05013 -0.05582 0.11033 0.04533 -0.08275 -0.00798 -0.09608 0.10341 0.12215 -0.15421 -0.10234 0.07670 0.01466 0.00654 -0.00188 -0.00678 0.01351 -0.02980 -0.02498 0.03048 -0.11095 -0.05615 0.09035 0.04055 0.01679 0.09504 -0.07067 -0.02186 0.02270 -0.00749 0.02402 0.00434 -0.03110 0.05484 -0.05685 -0.02556 0.03318 0.01483 -0.18836 0.00009 0.07016 0.03857 0.00991 0.10025 0.35620 0.15382 0.73487 1.05636 -0.38632 -0.17147 -0.13234 -0.16993 0.41016 -0.00566 -0.00364 -0.00755 0.00279 0.01667 0.02099 -0.00375 -0.00263 0.00074 0.00007 0.00017 -0.00002 -0.00036 0.00385 0.00202 0.00013 -0.00040 -0.00030 0.00228 -0.00945 0.00553 0.02934 0.01690 -0.05251 0.00329 -0.03899 0.06096 0.09294 -0.13100 -0.08232 0.07768 0.01778 0.03637 0.04677 -0.00764 0.03507 -0.87444 -0.48117 0.20488 -0.82049 -0.28619 1.80031 0.71010 0.24996 0.44873 -0.18663 -0.45048 -0.09352 -0.31189 -0.35540 -0.30862 0.02965 0.77939 -0.60535 0.81757 0.25082 0.30380 -0.34478 0.31016 0.22166 0.23116 -0.47013 0.60221 -1.42755 -0.56674 -1.56490 -1.49261 0.15948 0.72136 0.54565 0.35104 -0.13326 0.04155 0.01172 0.04745 -0.13537 -0.02939 -0.13817 0.09380 0.01191 -0.02968 -0.00002 -0.00034 -0.00005 -0.00035 -0.00007 -0.00059 0.00014 0.00002 0.00004 0.02886 -0.01522 0.08473 0.07614 -0.10797 0.15485 -0.01731 -0.14847 0.01149 0.11726 0.12580 -0.01029 0.00015 0.01087 0.00001 -0.00211 -0.06989 -0.05881 -0.02863 -0.04682 0.04915 -0.02832 -0.02670 -0.05197 -0.04829 0.10733 -0.01209 0.02947 0.02484 -0.01331 -0.12357 0.03670 0.15335 0.07270 0.00618 -0.01884 0.02631 0.00107 -0.11900 -0.14935 0.06351 0.05920 0.06589 0.05727 0.44420 0.08989 0.26559 0.04784 -0.34329 0.18417 -0.08114 -0.17686 -1.36273 -0.07095 -0.00156 -0.02161 0.00410 0.04724 0.02571 -0.00713 -0.00573 0.00192 0.00889 0.00018 0.00114 -0.00090 0.00268 0.00006 0.00515 -0.00025 -0.00001 0.00062 0.00524 -0.01231 0.02313 0.00875 -0.05827 0.04594 -0.02645 -0.08691 0.02268 0.09679 0.10978 0.01408 -0.00031 0.00084 0.00108 -0.00692 -0.11670 -0.65916 -0.30016 -0.80389 0.05631 -0.40744 -0.07904 -0.67424 -0.19152 1.08641 -0.96555 0.22784 -0.23134 0.02868 -1.26842 0.52002 0.92317 0.27041 -0.11089 -0.92665 0.63432 -2.23248 -0.71827 -0.88120 0.95785 1.25336 -0.45849 0.67981 -0.88046 -0.68976 0.08558 -0.01022 0.25042 -0.27763 0.00419 -0.24790 3.68725 1.03418 0.01645 -0.01845 -0.06814 -0.36541 -0.09198 0.07571 0.07322 -0.02373 -0.07575 0.00000 -0.00023 -0.00024 -0.00029 -0.00008 -0.00012 0.00006 0.00002 0.00008 0.02659 -0.03004 0.08890 0.05636 -0.13474 -0.06348 -0.16439 0.05992 0.08316 -0.13244 -0.09776 0.03617 -0.00439 -0.03967 -0.00066 0.00005 0.08791 -0.01136 0.03410 -0.07799 -0.04139 0.02638 0.04197 0.00338 -0.01237 0.11783 0.08506 -0.05113 0.06283 -0.04166 0.08429 -0.02205 0.05648 0.10235 0.03462 0.00767 -0.01500 0.11620 -0.08609 -0.04767 -0.01315 -0.04058 0.11534 0.04627 0.46003 0.10712 0.16076 0.03373 -0.22766 0.35686 0.22082 -1.18694 0.51451 0.46655 0.00004 -0.01452 -0.00608 0.00996 0.02081 0.00044 0.00326 0.00743 0.00179 -0.00011 -0.00082 0.00190 0.00104 0.00055 -0.00293 -0.00044 -0.00004 -0.00131 0.00195 0.00782 0.02054 0.03850 -0.07516 -0.01075 -0.07167 0.03277 0.05531 -0.10630 -0.09045 0.03887 -0.00729 -0.06454 0.00484 0.02522 0.13059 -0.38094 -0.15242 -0.77417 -0.38889 0.17369 0.31965 -0.27145 -0.47053 1.13112 1.49866 -0.38128 0.87522 -0.34941 1.29253 -0.24591 0.13524 0.30924 0.13270 0.83055 -0.71746 2.18747 0.32822 0.63412 -1.06816 -1.41136 0.31404 0.11842 -1.12184 -0.41269 -0.53096 0.02649 0.83832 -0.80099 -0.11177 2.18214 -2.33477 -1.81246 -0.02616 0.12730 0.09716 0.20905 -0.02869 -0.05012 -0.05050 -0.09229 0.04493 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74383 1.22403 0.97434 1.01125 1.08258 0.94206 1.79983 1.78770 1.80003 0.22777 0.22864 0.22813 0.88340 0.72976 0.88197 0.91970 0.69237 0.94182 1.17428 0.81426 0.72730 0.63722 0.84079 0.93707 0.89469 0.05145 0.21147 0.14163 1.17426 0.81442 0.72653 0.67890 0.88514 0.92766 0.88936 0.16528 0.22208 0.16940 1.17470 0.81396 0.77248 0.47685 0.88283 0.78954 0.79449 -0.00342 -0.05137 0.18065 1.17439 0.81429 0.75011 0.57678 0.91926 0.90791 0.80471 0.23717 0.12403 0.28034 0.50849 0.26034 0.51028 0.27442 0.50845 0.25719 0.51074 0.26980 0.50991 0.26694 0.50793 0.24332 0.50853 0.26158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C H H H H H H H -0.099190 -0.430178 -0.653019 0.169280 -0.588981 0.231174 0.215301 0.234363 0.219462 0.223154 0.248746 0.229889 0.00000 5.16682539e-01 -5.92085478e-01 -2.82527739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3133 -1.5049 -0.7181 2.1225 -37.2709 -37.3889 -39.2947 1.8917 -0.9050 -0.1274 0.7139 0.5960 -1.3099 1.8917 -0.9050 -0.1274 9.7391 -25.5075 -20.2502 2.7821 -9.9185 -5.1630 5.5226 -5.7725 -7.5932 0.9599 -433.3272 -267.0457 -109.2631 13.9072 8.4300 6.9008 -25.4559 17.1374 -34.4744 -119.0494 -93.8370 -65.0917 -14.0263 3.9145 0.2417 0 -616.3541507 4.865E-9 3.343E-4 0.5307862,0.4430938,-0.97388,1.4064424,-0.6728283,-0.0947336 C01 [X(C4H7Cl1)] 0.5166825 -0.5920855 -0.2825277 @ 0.000318911 -0.000661731 -0.000362880 0.000417792 -0.000346373 -0.000015873 -0.000102123 -0.000018594 -0.000149522 -0.000620099 0.001316262 0.000708069 0.000146333 -0.000471778 0.000008199 0.000023241 0.000152375 -0.000179015 -0.000114744 -0.000001692 -0.000040268 -0.000002184 0.000090192 0.000064850 0.000109519 0.000021584 -0.000031444 -0.000008449 -0.000044024 0.000138850 -0.000135140 -0.000027798 0.000014453 -0.000033056 -0.000008423 -0.000155419 83.4958 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:12ClCCC3C3HHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000040555 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H7Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 83.4958 0 1 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:12ClCCC3C3HHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19839.inp" -scrdir="/scratch/" chk=000040555-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 000040555 1 2 3 4 5 6 7 8 9 10 11 12 35 12 12 12 12 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001296 0.000326 0.008217 0.003440 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.895139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 210.1708932043 72 160 72 24 24 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:12ClCCC3C3HHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;/rC:;;;;;;;;;;;; 0.000000 2.812949 0.000000 3.312459 1.549598 0.000000 1.855904 1.507955 2.562927 0.000000 2.760626 2.578777 3.650121 1.349631 0.000000 2.981934 1.107268 2.181418 2.141951 3.274877 0.000000 3.771392 1.107024 2.187683 2.123911 2.692467 1.780715 0.000000 2.903168 2.198353 1.103365 2.841078 4.064404 2.541095 3.107984 0.000000 4.291343 2.190824 1.104504 3.505845 4.565213 2.506989 2.521914 1.789397 0.000000 3.725056 2.201175 1.104039 2.840339 3.625088 3.105642 2.545753 1.787758 1.791112 0.000000 2.902290 3.565291 4.537954 2.146420 1.092499 4.176834 3.779882 4.782368 5.523883 4.455781 0.000000 3.787298 2.843712 3.939973 2.116059 1.095869 3.603687 2.505310 4.595058 4.698989 3.804881 1.874358 0.000000 C4H7Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:3,5,2,4,1/CRV:2.3,4.3/rA:12ClCCC3C3HHHHHHH/rB:;s2;s1s2;s4;s2;s2;s3;s3;s3;s5;s5;/rC:;;;;;;;;;;;; 4.8380117 3.0775249 2.0671502 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= 1176 NPrTT= 5585 LenC2= 1153 LenP2D= 4218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.26D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -616.201810765352 -616.235877071322 -0.034066305970 -616.337718675887 -0.101841604565 -616.336477899936 0.001240775951 -616.353297675452 -0.016819775516 -616.354059538381 -0.000761862929 -616.354071804161 -0.000012265780 -616.354073539762 -0.000001735601 -616.354201213425 -0.000127673663 -616.354201290306 -0.000000076881 -616.354201271474 0.000000018832 -616.354201294895 -0.000000023421 -616.354201295851 -0.000000000956 -616.354201295860 -0.000000000009 -616.354201295858 0.000000000002 -616.354201296 15 6.141760656834e+02 -1.876082199843e+03 4.353810396592e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 939524096 MDV= 936034481 LenX= 936034481 LenY= 936028856 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4352658. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.95D-15 2.56D-09 XBig12= 1.04D+02 7.20D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 1.42D+01 1.26D+00. 36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 1.48D-01 8.78D-02. 36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 1.84D-05 6.40D-04. 17 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 1.59D-09 6.45D-06. 3 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 3.12D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 164 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.024 -1.062 65.193 3.881 -3.174 34.367 81.810 0.797 122.516 9.282 -10.203 51.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT115.800S Sun May 7 03:04:37 2017 -100.69327 -9.96864 -9.91845 -9.90689 -9.89218 -9.17226 -6.99761 -6.98466 -6.98417 -0.78743 -0.70684 -0.66750 -0.57887 -0.48752 -0.42969 -0.41610 -0.38918 -0.35484 -0.34393 -0.31470 -0.31128 -0.28859 -0.26107 -0.22366 -0.03571 -0.01582 0.09850 0.10454 0.12142 0.13216 0.16246 0.16815 0.18235 0.18975 0.20330 0.24651 0.24969 0.26397 0.28163 0.29662 0.34353 0.35636 0.38863 0.40300 0.40888 0.45316 0.50948 0.56212 0.66386 0.69088 0.69732 0.73700 0.81757 0.89523 0.92604 0.95309 1.06949 1.07512 1.09155 1.12648 1.16970 1.20097 1.31125 5.88788 5.91448 5.92153 8.75211 22.34330 22.56329 22.63418 22.66864 217.64245 1-A. 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