Gaussian 09 GINC-KIMIK2098 CBGUSER 000115870 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.40729999999996 0 1 AuxInfo=1/0/N:10,9,7,8,1,2,3,6,5,4/E:(5,6,7)/CRV:2.3,3.3,9.1,10.1/rA:14ClClClO1O1NC3CC3CHHHH/rB:;;;;;s4s6;s1s2s3s7;s5s6;s9;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2627.inp" -scrdir="/scratch/" chk=000115870.chk nprocshared=8 mem=21GB #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 000115870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 16 14 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 6 7 9 10 10 10 8 8 8 7 9 7 9 11 8 10 12 13 14 1.7778 1.7815 1.7775 1.2303 1.2278 1.3994 1.3935 1.0173 1.5227 1.5052 1.0934 1.0935 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 4 4 6 1 1 1 2 2 3 5 5 6 9 9 9 12 12 13 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 11 11 6 8 8 2 3 7 3 7 7 6 10 10 12 13 14 13 14 14 125.2327 117.1064 117.6606 123.7993 123.1176 113.083 109.2234 110.9654 108.8508 109.2538 109.725 108.8074 126.0525 122.0256 111.9175 109.7202 109.6414 110.0429 109.1046 108.794 109.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 4 4 4 6 6 6 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 4 8 4 8 5 10 5 10 1 2 3 1 2 3 12 13 14 12 13 14 -0.0048 -179.8905 179.8032 -0.0826 0.015 179.2614 -179.792 -0.5456 -119.8898 120.6373 1.1535 59.9969 -59.4761 -178.9599 -6.3807 113.4272 -126.0552 174.3379 -65.8541 54.6635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2873 LenP2D= 9262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.83D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00071 0.00888 0.01681 0.01751 0.03458 0.04120 0.07109 0.07247 0.07446 0.10768 0.13283 0.15732 0.15947 0.16036 0.16279 0.16543 0.20470 0.20692 0.22690 0.23855 0.25229 0.26110 0.26589 0.28297 0.30130 0.32707 0.34393 0.34432 0.34652 0.36568 0.41352 0.45044 0.46832 0.88608 0.90851 RFO step: Lambda=-3.39821875D-09. 1 2 0.00065372 0.00000030 0.00000029 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.54852 3.57542 3.44743 2.34962 2.35750 2.64273 2.71424 1.93803 2.98396 2.88054 2.07682 2.08968 2.08969 2.20678 2.04057 2.03568 2.21167 2.11080 1.96026 1.88288 1.91964 1.88415 1.90639 1.92841 1.94141 2.14933 2.17419 1.95965 1.89859 1.93801 1.94045 1.90011 1.90100 1.88500 0.05516 -3.05359 -3.06731 0.10712 0.01346 -3.13229 3.13598 -0.00978 -1.88810 2.33993 0.21949 1.22280 -0.83236 -2.95280 -0.01433 2.07636 -2.10762 3.13149 -1.06100 1.03820 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 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 0.00000 -0.00002 0.00006 0.00002 -0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00022 -0.00032 -0.00026 -0.00037 -0.00007 -0.00010 -0.00003 -0.00006 -0.00067 -0.00067 -0.00065 -0.00058 -0.00057 -0.00056 -0.00055 -0.00060 -0.00060 -0.00052 -0.00057 -0.00057 -0.00008 -0.00008 0.00011 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00008 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00006 0.00000 0.00005 0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00027 0.00023 0.00013 0.00010 0.00001 0.00003 0.00014 0.00017 0.00008 0.00002 0.00007 0.00011 0.00005 0.00010 -0.00042 -0.00045 -0.00047 -0.00045 -0.00048 -0.00050 -0.00005 -0.00011 0.00010 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00004 -0.00008 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00009 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00006 0.00009 -0.00005 0.00002 -0.00003 0.00005 -0.00009 -0.00013 -0.00027 -0.00007 -0.00007 0.00011 0.00011 -0.00059 -0.00065 -0.00058 -0.00046 -0.00052 -0.00045 -0.00098 -0.00106 -0.00108 -0.00097 -0.00105 -0.00107 3.54847 3.57531 3.44753 2.34959 2.35750 2.64269 2.71426 1.93803 2.98400 2.88046 2.07682 2.08969 2.08968 2.20676 2.04056 2.03572 2.21172 2.11077 1.96024 1.88290 1.91961 1.88423 1.90637 1.92838 1.94138 2.14928 2.17421 1.95969 1.89862 1.93795 1.94054 1.90006 1.90102 1.88497 0.05521 -3.05368 -3.06745 0.10686 0.01339 -3.13236 3.13609 -0.00967 -1.88869 2.33928 0.21891 1.22234 -0.83288 -2.95325 -0.01531 2.07530 -2.10870 3.13051 -1.06206 1.03713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001669 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.572555e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 6 7 9 10 10 10 8 8 8 7 9 7 9 11 8 10 12 13 14 1.8778 1.892 1.8243 1.2434 1.2475 1.3985 1.4363 1.0256 1.579 1.5243 1.099 1.1058 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 4 4 6 1 1 1 2 2 3 5 5 6 9 9 9 12 12 13 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 11 11 6 8 8 2 3 7 3 7 7 6 10 10 12 13 14 13 14 14 126.4393 116.9162 116.6361 126.7192 120.9397 112.3143 107.8813 109.9871 107.9536 109.228 110.4897 111.2348 123.1477 124.572 112.2798 108.7812 111.0396 111.1794 108.8684 108.9193 108.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 7 7 11 11 4 4 4 6 6 6 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 4 8 4 8 5 10 5 10 1 2 3 1 2 3 12 13 14 12 13 3.1603 -174.9579 -175.7441 6.1377 0.7712 -179.4672 179.6782 -0.5601 -108.1801 134.068 12.5759 70.0612 -47.6906 -169.1827 -0.8213 118.9666 -120.7578 179.4211 -60.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.40729999999996 AuxInfo=1/0/N:10,9,7,8,1,2,3,6,5,4/E:(5,6,7)/CRV:2.3,3.3,9.1,10.1/rA:14ClClClO1O1NC3CC3CHHHH/rB:;;;;;s4s6;s1s2s3s7;s5s6;s9;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.901700 0.000000 2.929461 2.902029 0.000000 3.645434 3.667876 2.843844 0.000000 5.133739 5.158769 5.495822 2.802520 0.000000 3.053189 3.069101 3.976596 2.321104 2.337359 0.000000 2.688588 2.706154 2.687641 1.230279 2.927292 1.399438 0.000000 1.777816 1.781477 1.777548 2.424697 4.415275 2.438828 1.522681 0.000000 4.327536 4.347945 5.167396 2.890045 1.227830 1.393482 2.479965 3.779984 0.000000 5.018283 5.044172 6.379273 4.358519 2.394441 2.402770 3.752480 4.795501 1.505208 0.000000 2.757485 2.767216 4.247945 3.194667 3.207144 1.017310 2.071404 2.509308 2.071934 2.477652 0.000000 6.054431 6.032251 7.268488 4.995608 2.527920 3.333396 4.592106 5.767796 2.138186 1.093399 3.546126 0.000000 4.747531 5.315724 6.557186 4.757510 3.060520 2.714539 4.047010 4.921614 2.137275 1.093512 2.571554 1.781556 0.000000 5.142726 4.673463 6.473711 4.746930 3.131377 2.636581 3.990223 4.821326 2.142556 1.093793 2.426433 1.778341 1.786435 0.000000 1.3039787 0.5400243 0.4926759 -14.07900 -10.09405 -10.06087 -10.03671 -9.91994 -9.23510 -9.23380 -9.21994 -7.06130 -7.06004 -7.04679 -7.04665 -7.04635 -7.04530 -7.04509 -7.03132 -7.03075 -1.02716 -0.99267 -0.92230 -0.89379 -0.80905 -0.79875 -0.72290 -0.66844 -0.58959 -0.56456 -0.51334 -0.48237 -0.46338 -0.44600 -0.44429 -0.40593 -0.39970 -0.38766 -0.37323 -0.34646 -0.34064 -0.33623 -0.32685 -0.30774 -0.29922 -0.28893 -0.27835 -0.26137 -0.22174 -0.11262 -0.08156 -0.04677 -0.04154 0.01527 0.03035 0.08468 0.09948 0.12510 0.13394 0.16227 0.18625 0.19043 0.22388 0.23046 0.24430 0.25026 0.28390 0.29571 0.29981 0.31604 0.35653 0.38439 0.39580 0.41686 0.46782 0.47032 0.52354 0.53484 0.54621 0.56190 0.58279 0.58559 0.60510 0.64834 0.65215 0.66568 0.67741 0.70563 0.71017 0.73344 0.74705 0.75370 0.78387 0.80809 0.82260 0.87865 0.92946 0.95325 0.95776 0.99239 1.04686 1.04798 1.06723 1.10425 1.22075 1.29694 1.62017 1.62968 5.83126 5.83264 5.84399 5.85383 5.85965 5.86151 5.86788 5.87467 5.88448 8.56342 8.69208 8.75299 22.35050 22.38054 22.49887 22.59799 31.42586 41.49609 41.51109 217.44077 217.58331 217.65119 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 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 -100.75442 -100.75314 -100.73979 -18.79302 -18.76876 -14.07900 -10.09405 -10.06087 -10.03671 -9.91994 -9.23510 -9.23380 -9.21994 -7.06130 -7.06004 -7.04679 -7.04665 -7.04635 -7.04530 -7.04509 -7.03132 -7.03075 -1.02716 -0.99267 -0.92230 -0.89379 -0.80905 -0.79875 -0.72290 -0.66844 -0.58959 -0.56456 -0.51334 -0.48237 -0.46338 -0.44600 -0.44429 -0.40593 -0.39970 -0.38766 -0.37323 -0.34646 -0.34064 -0.33623 -0.32685 -0.30774 -0.29922 -0.28893 -0.27835 -0.26137 -0.22174 -0.11262 -0.08156 -0.04677 -0.04154 0.01527 0.03035 0.08468 0.09948 0.12510 0.13394 0.16227 0.18625 0.19043 0.22388 0.23046 0.24430 0.25026 0.28390 0.29571 0.29981 0.31604 0.35653 0.38439 0.39580 0.41686 0.46782 0.47032 0.52354 0.53484 0.54621 0.56190 0.58279 0.58559 0.60510 0.64834 0.65215 0.66568 0.67741 0.70563 0.71017 0.73344 0.74705 0.75370 0.78387 0.80809 0.82260 0.87865 0.92946 0.95325 0.95776 0.99239 1.04686 1.04798 1.06723 1.10425 1.22075 1.29694 1.62017 1.62968 5.83126 5.83264 5.84399 5.85383 5.85965 5.86151 5.86788 5.87467 5.88448 8.56342 8.69208 8.75299 22.35050 22.38054 22.49887 22.59799 31.42586 41.49609 41.51109 217.44077 217.58331 217.65119 0.39718 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00104 -0.00010 -0.00140 0.00000 0.00000 -0.00011 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00192 -0.00083 0.01393 -0.00698 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0.03455 -0.03116 0.05703 -0.02637 -0.22252 -0.05865 0.18083 0.21490 -0.94322 -0.79038 -1.02987 0.04480 -1.72140 0.06358 0.46879 -0.38944 -0.18398 0.43774 -0.20021 -0.02230 0.04759 -0.13332 0.19618 0.14985 0.25218 0.33585 0.01637 -0.26934 -0.08589 0.12503 -0.09550 -0.46385 0.23508 -0.13275 0.25529 0.37195 -0.02920 0.26808 0.05495 0.00573 -0.03713 0.10049 -0.13706 0.29687 -0.00369 -0.00427 -0.45540 -0.35317 -1.10067 -0.68538 -0.11857 0.44346 -0.53308 -1.41729 1.35075 0.51971 -1.24147 0.49722 0.16376 -0.06399 -0.01453 0.01131 -0.02634 0.01010 0.00743 -0.00440 -0.00900 0.01065 -0.03085 -0.00308 -0.06375 0.00954 0.00845 -0.06354 -0.10558 -0.00745 -0.13294 0.00330 0.00086 -0.00673 -0.01260 0.00147 0.00190 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00012 -0.00010 -0.00028 -0.00033 -0.00013 -0.00007 -0.00011 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00198 0.00503 0.00332 0.00716 -0.00062 0.00456 0.08381 0.07489 -0.05536 -0.00935 0.02980 -0.01761 -0.05856 0.13964 -0.08842 0.02742 0.13020 0.06753 0.10812 0.13420 -0.00081 -0.00877 0.00555 0.00161 -0.01053 0.00106 -0.00149 0.02986 -0.03911 -0.03638 0.00229 0.07492 0.01221 -0.03225 -0.01688 -0.02406 -0.07148 -0.07431 0.02636 0.10834 0.02964 0.00396 0.06906 -0.00452 0.02267 0.04287 -0.02786 -0.01993 0.01234 0.02884 0.01653 0.02150 -0.00019 -0.02512 0.05405 -0.02615 -0.07657 -0.01122 -0.12313 0.13718 0.01495 0.06368 -0.06471 -0.09302 0.06100 -0.01404 0.04441 -0.04540 0.04212 -0.14607 0.04167 -0.00967 -0.08775 0.12615 0.17805 0.11394 0.08172 -0.15986 -0.17309 0.32945 -1.11247 0.09729 -0.04275 0.28442 -0.79948 0.19727 -0.00120 -0.04556 0.00167 -0.00173 0.00008 -0.00077 0.00430 -0.00350 0.00152 0.00612 -0.00293 0.01447 0.00381 0.00321 0.01228 0.01532 0.00168 0.00938 0.00087 -0.00169 -0.00109 0.00271 0.00067 0.00054 0.00003 0.00001 0.00001 0.00000 0.00003 0.00008 0.00059 0.00051 0.00109 0.00382 0.00075 0.00039 0.00039 -0.00016 0.00003 -0.00015 -0.00021 -0.00003 0.00012 0.00020 -0.00006 -0.00001 -0.00858 -0.01054 -0.00707 0.00202 0.00092 -0.00328 0.00258 0.00938 -0.03324 0.00579 0.01308 -0.01423 -0.02917 0.08045 -0.06148 0.01750 0.08702 0.05242 0.06580 0.11549 0.00545 -0.00270 0.00462 0.00109 -0.01022 -0.00274 -0.02699 0.04536 -0.04758 -0.03360 -0.02687 0.20138 0.02867 -0.20659 0.26697 -0.84796 -0.81194 -0.99746 0.28093 1.73783 0.46955 -0.13996 0.29931 -0.35127 0.52951 0.29538 0.14060 -0.01633 0.16708 0.22934 0.19808 0.26102 -0.33834 0.03158 0.05909 -0.28635 0.08650 -0.10068 -0.46761 0.26048 -0.13121 0.29528 0.41217 -0.22972 0.15030 0.06379 0.01859 0.05336 0.05540 -0.05988 0.01394 0.29346 0.07509 -0.52780 -0.41171 -1.09150 -0.57273 0.13414 0.35003 -0.96874 2.00074 -0.31943 0.31445 -0.69018 0.59057 -0.01720 -0.06130 0.00596 -0.02425 0.01130 -0.00445 0.00884 -0.00260 0.01933 -0.01332 -0.02770 0.00061 -0.06277 -0.02220 0.00153 -0.06345 -0.09073 -0.00845 -0.13306 -0.00235 0.00124 -0.00642 -0.01257 -0.00399 0.00043 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22397 0.97473 1.01098 1.09317 0.90400 1.80320 1.79589 1.78860 0.22694 0.22750 0.22827 0.93284 0.84047 0.74588 0.93466 0.76569 0.58273 0.74387 1.22397 0.97473 1.01103 1.09289 0.90399 1.80311 1.79592 1.78865 0.22699 0.22752 0.22829 0.93129 0.84053 0.74620 0.93550 0.76516 0.58582 0.74387 1.22396 0.97504 1.01027 1.09870 0.89778 1.79145 1.79256 1.80329 0.22797 0.22782 0.22669 0.78327 0.79776 0.93699 0.67258 0.66284 0.91119 1.13257 0.85906 0.98754 0.84488 1.33761 1.05970 0.96998 0.40683 0.18336 0.33156 1.13252 0.85915 0.98177 0.84138 1.29486 1.11422 0.97404 0.39473 0.22108 0.34548 1.15916 0.83108 0.83342 0.69807 0.98172 0.99814 1.15562 0.08080 0.15382 0.48059 1.17446 0.81418 0.79086 0.12015 0.87537 0.87218 0.76207 -0.07038 0.01734 0.14605 1.17455 0.81359 0.69531 1.10882 0.90130 0.82853 0.79582 0.23731 0.24336 0.17324 1.17452 0.81418 0.79852 0.19701 0.85692 0.91246 0.73084 0.07151 0.03986 0.14852 1.17414 0.81427 0.72747 0.71511 0.93108 0.90083 0.93381 0.22758 0.18704 0.19400 0.49219 0.16620 0.50640 0.21754 0.50814 0.24453 0.50954 0.25409 -0.3839 5.4207 0.0111 5.4343 -79.2295 -82.1707 -76.6948 -9.2460 -0.0248 0.0819 0.1355 -2.8057 2.6703 -9.2460 -0.0248 0.0819 -125.5328 -25.5221 0.3212 -36.1649 2.9297 -0.2670 -41.8460 -10.7681 -0.1613 -0.0815 -2045.4005 -624.8168 -378.3009 -85.1971 2.2681 -17.8922 -0.5258 0.0717 0.2359 -454.3039 -408.6929 -155.7387 0.5817 -0.0691 2.3934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.40729999999996 AuxInfo=1/0/N:10,9,7,8,1,2,3,6,5,4/E:(5,6,7)/CRV:2.3,3.3,9.1,10.1/rA:14ClClClO1O1NC3CC3CHHHH/rB:;;;;;s4s6;s1s2s3s7;s5s6;s9;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.047568 0.000000 3.032495 3.030067 0.000000 3.652541 3.899411 2.962747 0.000000 5.201774 5.312012 5.666622 2.885431 0.000000 3.243229 3.068180 4.069907 2.362398 2.361971 0.000000 2.801333 2.857397 2.812142 1.243363 2.950254 1.398473 0.000000 1.877794 1.892032 1.824302 2.461333 4.487462 2.475074 1.579043 0.000000 4.493439 4.417466 5.336262 2.999795 1.247533 1.436315 2.530787 3.867939 0.000000 5.250606 4.989346 6.525352 4.478199 2.457240 2.459000 3.810818 4.875334 1.524319 0.000000 3.063325 2.584354 4.296698 3.230980 3.239410 1.025561 2.075092 2.525191 2.106077 2.522834 0.000000 6.232267 6.044322 7.432487 5.120024 2.586129 3.388835 4.650923 5.854987 2.147105 1.099005 3.596334 0.000000 4.918402 5.086110 6.690481 4.899437 3.171773 2.751978 4.098766 4.941663 2.180981 1.105812 2.567838 1.793508 0.000000 5.544418 4.675417 6.624600 4.870072 3.182429 2.744242 4.088170 4.974384 2.182741 1.105814 2.546571 1.794079 1.789271 0.000000 1.2068085 0.5119468 0.4684063 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= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2866 LenP2D= 9143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1739.18817145070 -1737.41557604002 1.772595410678 -1738.76984029791 -1.354264257890 -1739.46238608726 -0.692545789355 -1739.46183229425 0.000553793013 -1739.49443232797 -0.032600033722 -1739.49673112766 -0.002298799694 -1739.49752318977 -0.000792062108 -1739.49757417162 -0.000050981844 -1739.49757571426 -0.000001542645 -1739.49761485231 -0.000039138050 -1739.49761504639 -0.000000194079 -1739.49761498104 0.000000065352 -1739.49761505886 -0.000000077823 -1739.49761506559 -0.000000006732 -1739.49761506597 -0.000000000376 -1739.49761506602 -0.000000000051 -1739.49761506604 -0.000000000023 -1739.49761506605 -0.000000000005 -1739.49761507 19 1.734890648132e+03 -5.775437238977e+03 1.473782676325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779981. IVT= 72698 IEndB= 72698 NGot= 2818572288 MDV= 2779968560 LenX= 2779968560 LenY= 2779950695 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51029297e-01 2.13266600e+00 4.38667323e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 8 8 7 6 6 6 6 1 1 1 1 0.004266904 0.023227702 0.035568254 0.002118816 0.024261444 -0.034531669 0.023878870 -0.019051230 0.001855709 0.001289231 -0.022479749 0.000134488 -0.005630695 -0.035570826 -0.000173537 0.021618364 0.000265632 -0.000193588 -0.021850932 0.003568156 -0.000851083 -0.000215102 -0.016991005 -0.001905598 -0.017523461 0.019626835 0.000651873 -0.003943094 0.004145036 -0.002046721 -0.000754390 0.006170046 -0.000166809 -0.002808219 -0.001593554 0.000310561 -0.000614553 0.006621410 0.005589390 0.000168262 0.007800101 -0.004241270 0.035570826 0.014253568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.51183709446 -1739.51188447811 -0.000047383652 -1739.51188448599 -0.000000007883 -1739.51188489339 -0.000000407400 -1739.51188494448 -0.000000051087 -1739.51188498070 -0.000000036221 -1739.51188498098 -0.000000000280 -1739.51188498103 -0.000000000047 -1739.51188498104 -0.000000000008 -1739.51188498 9 1.734099069204e+03 -5.725389744817e+03 1.449370928852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779981. IVT= 72698 IEndB= 72698 NGot= 2818572288 MDV= 2779968560 LenX= 2779968560 LenY= 2779950695 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= 8778 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 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 -100.748560 -100.746137 -100.745241 -18.798953 -18.780295 -14.084408 -10.102731 -10.069037 -10.048880 -9.932342 -9.227136 -9.224635 -9.223850 -7.053444 -7.051249 -7.050917 -7.039177 -7.038755 -7.036387 -7.036238 -7.035425 -7.034891 -1.018725 -0.989116 -0.899704 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74388 1.22395 0.97498 1.01126 1.09574 0.91220 1.80299 1.79837 1.78490 0.22732 0.22765 0.22912 0.92630 0.86772 0.69182 0.95177 0.85263 0.57263 0.74388 1.22396 0.97494 1.01129 1.09343 0.91471 1.80281 1.79195 1.79161 0.22734 0.22840 0.22844 0.92340 0.78303 0.77885 0.95972 0.73758 0.70887 0.74388 1.22394 0.97517 1.01048 1.10240 0.90287 1.79016 1.79352 1.80263 0.22819 0.22784 0.22695 0.76486 0.80836 0.92613 0.67585 0.71253 0.91081 1.13260 0.85903 0.98984 0.85051 1.32287 1.04765 0.98280 0.40940 0.18742 0.33948 1.13257 0.85910 0.98458 0.85264 1.29709 1.09399 0.97191 0.40274 0.22350 0.34724 1.15921 0.83107 0.83276 0.71842 0.96859 0.99566 1.14523 0.09415 0.16069 0.47851 1.17454 0.81423 0.79242 0.16501 0.86010 0.86400 0.75504 -0.05400 0.01239 0.14633 1.17495 0.81347 0.71421 1.07764 0.85881 0.76748 0.73633 0.20662 0.21655 0.17910 1.17463 0.81417 0.80114 0.23139 0.83262 0.90110 0.71836 0.06876 0.03279 0.15137 1.17417 0.81431 0.72520 0.72851 0.92613 0.88895 0.93022 0.22578 0.17824 0.19911 0.48690 0.17272 0.50384 0.22041 0.50298 0.24966 0.50308 0.25097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O N C C C C H H H H 0.104778 0.075799 0.173411 -0.121604 -0.165364 -0.384290 0.469937 -0.745156 0.273678 -0.790621 0.340378 0.275748 0.247359 0.245947 0.00000 -3.97807663e-01 2.02773551e+00 -2.00365151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0111 5.1540 -0.5093 5.2769 -78.2846 -82.5867 -77.4388 -10.4214 0.8041 0.5981 1.1521 -3.1500 1.9979 -10.4214 0.8041 0.5981 -134.2111 -25.8254 -7.4363 -40.3727 2.8943 -6.2395 -44.1405 -11.6149 -5.0675 0.0222 -2123.1991 -661.0938 -413.1224 -102.6428 -3.3355 -24.7567 7.5959 -0.2056 10.4063 -473.9307 -432.5778 -167.8840 9.2221 -2.6963 -0.4830 0 -1739.511885 7.676E-9 1.043E-5 0.856559,-2.3419606,1.4854016,-7.7480279,0.5977925,0.4447001 C01 [X(C4H4Cl3N1O2)] -0.3978077 2.0277355 -0.2003652 @ 0.000002441 -0.000011993 -0.000006958 0.000002077 -0.000012850 0.000008293 0.000003131 -0.000014082 -0.000006520 0.000002506 0.000002713 -0.000008641 0.000001072 -0.000001292 0.000000033 0.000018849 -0.000007091 -0.000008505 -0.000031275 -0.000004607 -0.000000015 0.000004710 0.000021118 0.000000686 -0.000025245 0.000020132 0.000003411 0.000014054 -0.000017138 0.000002217 0.000003470 0.000001105 0.000005991 0.000000291 0.000009685 0.000002457 0.000001992 0.000005099 0.000003250 0.000001928 0.000009201 0.000004302 200.40729999999996 AuxInfo=1/0/N:10,9,7,8,1,2,3,6,5,4/E:(5,6,7)/CRV:2.3,3.3,9.1,10.1/rA:14ClClClO1O1NC3CC3CHHHH/rB:;;;;;s4s6;s1s2s3s7;s5s6;s9;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000115870 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.40729999999996 0 1 AuxInfo=1/0/N:10,9,7,8,1,2,3,6,5,4/E:(5,6,7)/CRV:2.3,3.3,9.1,10.1/rA:14ClClClO1O1NC3CC3CHHHH/rB:;;;;;s4s6;s1s2s3s7;s5s6;s9;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26123.inp" -scrdir="/scratch/" chk=000115870-Freq.chk nprocshared=8 mem=21GB #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 000115870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 16 14 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 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 (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| 0.000052 0.000021 0.019851 0.005800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.076511e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.4077973178 132 292 132 51 51 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.40729999999996 AuxInfo=1/0/N:10,9,7,8,1,2,3,6,5,4/E:(5,6,7)/CRV:2.3,3.3,9.1,10.1/rA:14ClClClO1O1NC3CC3CHHHH/rB:;;;;;s4s6;s1s2s3s7;s5s6;s9;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.047568 0.000000 3.032495 3.030068 0.000000 3.652541 3.899411 2.962747 0.000000 5.201774 5.312012 5.666622 2.885431 0.000000 3.243229 3.068180 4.069908 2.362399 2.361971 0.000000 2.801333 2.857397 2.812143 1.243363 2.950253 1.398473 0.000000 1.877794 1.892032 1.824303 2.461333 4.487462 2.475074 1.579043 0.000000 4.493438 4.417465 5.336262 2.999795 1.247534 1.436314 2.530787 3.867938 0.000000 5.250606 4.989346 6.525353 4.478200 2.457240 2.459000 3.810818 4.875333 1.524319 0.000000 3.063325 2.584354 4.296699 3.230981 3.239410 1.025562 2.075092 2.525191 2.106077 2.522834 0.000000 6.232267 6.044322 7.432488 5.120024 2.586129 3.388835 4.650923 5.854987 2.147105 1.099004 3.596334 0.000000 4.918402 5.086109 6.690481 4.899438 3.171773 2.751977 4.098766 4.941662 2.180981 1.105812 2.567838 1.793509 0.000000 5.544418 4.675417 6.624600 4.870073 3.182429 2.744242 4.088170 4.974384 2.182741 1.105814 2.546572 1.794078 1.789271 0.000000 C4H4Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.40729999999996 AuxInfo=1/0/N:10,9,7,8,1,2,3,6,5,4/E:(5,6,7)/CRV:2.3,3.3,9.1,10.1/rA:14ClClClO1O1NC3CC3CHHHH/rB:;;;;;s4s6;s1s2s3s7;s5s6;s9;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;; 1.2068082 0.5119468 0.4684063 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= 3240 NPrTT= 15444 LenC2= 2866 LenP2D= 9143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1739.19805983273 -1737.41008022783 1.787979604898 -1738.75212799265 -1.342047764820 -1739.47715453480 -0.725026542149 -1739.46957468226 0.007579852546 -1739.48045673885 -0.010882056594 -1739.51164445122 -0.031187712364 -1739.51184960762 -0.000205156406 -1739.51196345237 -0.000113844749 -1739.51196877975 -0.000005327385 -1739.51196998620 -0.000001206444 -1739.51188778407 0.000082202127 -1739.51188798137 -0.000000197296 -1739.51188785953 0.000000121840 -1739.51188800757 -0.000000148045 -1739.51188802131 -0.000000013739 -1739.51188802151 -0.000000000201 -1739.51188802159 -0.000000000082 -1739.51188802161 -0.000000000016 -1739.51188802160 0.000000000010 -1739.51188802 20 1.734098951140e+03 -5.725389227559e+03 1.449370591079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780193. IVT= 72910 IEndB= 72910 NGot= 2818572288 MDV= 2779968348 LenX= 2779968348 LenY= 2779950483 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711798. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.18D-15 2.22D-09 XBig12= 1.82D+02 5.78D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.18D-15 2.22D-09 XBig12= 9.27D+01 1.74D+00. 42 vectors produced by pass 2 Test12= 9.18D-15 2.22D-09 XBig12= 4.15D-01 1.06D-01. 42 vectors produced by pass 3 Test12= 9.18D-15 2.22D-09 XBig12= 8.22D-04 3.53D-03. 38 vectors produced by pass 4 Test12= 9.18D-15 2.22D-09 XBig12= 5.53D-07 1.00D-04. 11 vectors produced by pass 5 Test12= 9.18D-15 2.22D-09 XBig12= 8.68D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 9.18D-15 2.22D-09 XBig12= 2.19D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.641 -6.346 90.585 1.888 -0.024 68.909 149.020 -7.428 205.858 5.325 -0.450 128.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT243.100S 2017-08-29T01:46:36.000+02:00 -100.74857 -100.74614 -100.74525 -18.79896 -18.78030 -14.08441 -10.10273 -10.06904 -10.04888 -9.93234 -9.22714 -9.22464 -9.22386 -7.05345 -7.05125 -7.05092 -7.03918 -7.03876 -7.03639 -7.03624 -7.03543 -7.03490 -1.01873 -0.98912 -0.89970 -0.87147 -0.78739 -0.78586 -0.72111 -0.66185 -0.58844 -0.55973 -0.49766 -0.46481 -0.45804 -0.44159 -0.43700 -0.40815 -0.39605 -0.39279 -0.37860 -0.34815 -0.32928 -0.32778 -0.32154 -0.30182 -0.29928 -0.28920 -0.28080 -0.26579 -0.23233 -0.12438 -0.11627 -0.07006 -0.05922 -0.00868 0.02909 0.07012 0.08511 0.11770 0.12646 0.15248 0.16828 0.18044 0.21992 0.22388 0.23919 0.24970 0.27626 0.28375 0.30105 0.30273 0.34984 0.36141 0.39466 0.41094 0.45050 0.47456 0.49263 0.53650 0.54021 0.55875 0.57592 0.58956 0.59831 0.64183 0.64882 0.66955 0.68235 0.70372 0.71501 0.73048 0.74246 0.74937 0.77150 0.80522 0.82191 0.86884 0.92169 0.92898 0.94979 0.97838 1.02364 1.02713 1.05070 1.09789 1.21069 1.29335 1.60699 1.62630 5.82607 5.82855 5.84930 5.85241 5.86273 5.87391 5.87499 5.87963 5.88270 8.54668 8.65692 8.70946 22.33423 22.36371 22.46625 22.57905 31.41747 41.48767 41.49802 217.41861 217.53396 217.59479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O N C C C C H H H H 0.104771 0.075781 0.173435 -0.121579 -0.165343 -0.384275 0.469918 -0.745168 0.273629 -0.790608 0.340384 0.275748 0.247362 0.245943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O N C C C C 0.104771 0.075781 0.173435 -0.121579 -0.165343 -0.043891 0.469918 -0.745168 0.273629 -0.021554 0.00000 4.19043733e-01 -2.03328013e+00 -1.00981147e-02 1.01641231e+02 -6.34589471e+00 9.05846192e+01 1.88764496e+00 -2.44341642e-02 6.89093046e+01 -6.6659 -5.9573 -0.0023 -0.0011 0.0021 3.7630 22.2761 48.0281 72.3825 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 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 21.5287 48.0052 72.3810 99.1442 109.5618 187.3165 196.1058 213.9646 261.0730 268.3346 330.9898 366.9633 396.4405 518.2102 562.1308 594.3643 687.1944 715.8527 748.7529 768.0613 892.0742 915.3801 999.7878 1037.8448 1149.9150 1192.3421 1381.5951 1431.5053 1463.8883 1465.9963 1655.8911 1696.6535 2990.9793 3076.4059 3140.9389 3494.5539 6.0003 7.4643 1.1838 3.9013 7.3861 10.5120 12.5806 14.5706 24.0466 15.3499 8.8207 14.2098 5.9920 5.4961 3.7936 3.8009 1.3976 6.8592 8.4860 9.8415 3.6752 7.6576 2.4467 1.7060 3.8197 3.0758 1.2303 1.4073 1.2364 1.0482 5.7518 10.6475 1.0385 1.0980 1.0984 1.0774 0.0016 0.0101 0.0037 0.0226 0.0522 0.2173 0.2851 0.3930 0.9657 0.6512 0.5694 1.1274 0.5548 0.8696 0.7063 0.7911 0.3888 2.0710 2.8031 3.4206 1.7232 3.7804 1.4410 1.0827 2.9759 2.5764 1.3836 1.6991 1.5611 1.3272 9.2921 18.0586 5.4735 6.1229 6.3848 7.7517 8.8997 1.9735 0.2237 1.2301 4.6323 0.1159 0.1580 2.1950 0.2006 0.2875 0.6887 2.4190 9.1163 54.2125 19.6806 60.6505 124.9136 24.6139 103.1822 76.1931 11.1871 34.2064 19.2797 10.8001 76.3918 221.7703 65.8345 438.2341 195.8038 25.1430 17.0959 216.3901 3.1112 8.8746 5.5731 31.6668 17 17 17 8 8 7 6 6 6 6 1 1 1 1 -0.08 0.10 0.03 0.04 -0.08 0.09 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