Gaussian 09 GINC-KIMIK2032 CBGUSER 000244107 EM64L-G09RevD.01 19-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 191.03789999999992 0 1 AuxInfo=1/0/N:10,8,6,7,9,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14ClClSN2N2C3C3C3C3CHHHH/rB:;;;;s3;s1s4s6;s5s6;s2s4s5;s3;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20583.inp" -scrdir="/scratch/" chk=000244107.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 000244107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 32 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 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 R14 1 2 3 3 4 4 5 5 6 6 8 10 10 10 7 9 6 10 7 9 8 9 7 8 11 12 13 14 1.712 1.7069 1.7462 1.8045 1.3631 1.3658 1.3556 1.3707 1.4046 1.4114 1.1029 1.0998 1.0956 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 3 3 7 1 1 4 5 5 6 2 2 4 3 3 3 12 12 13 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 9 7 8 8 4 6 6 6 11 11 4 5 5 12 13 14 13 14 14 103.4929 116.8241 116.6061 126.2912 116.4513 117.1129 115.2045 122.8984 121.8956 122.2019 116.1619 121.6361 117.1825 117.4603 125.3571 107.3421 112.329 112.2961 108.0543 107.9524 108.6856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 9 9 7 7 9 9 8 8 3 3 8 8 3 3 7 7 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 7 7 9 9 8 8 9 9 7 7 7 7 8 8 8 8 7 8 12 13 14 1 6 2 5 6 11 2 4 1 4 1 4 5 11 5 11 66.3802 -118.1409 174.3902 55.7537 -67.1172 179.9578 -0.4725 -179.7281 0.4148 -0.35 179.761 -179.8655 -0.0087 -4.8634 175.6004 179.6842 0.1479 -175.6219 4.2611 0.285 -179.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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= 2894 LenP2D= 9526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.89D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.01451 0.01829 0.01997 0.02056 0.02132 0.02229 0.03471 0.06109 0.09609 0.10427 0.11105 0.15148 0.16043 0.16085 0.19540 0.20723 0.23768 0.25000 0.25042 0.25182 0.26045 0.27501 0.30923 0.33478 0.33727 0.33809 0.34207 0.34799 0.37343 0.42423 0.47837 0.48424 0.49730 0.51180 0.56298 RFO step: Lambda=-7.29158130D-07. 1 2 0.00068015 0.00000085 0.00000078 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D21 3.42878 3.40386 3.44625 3.58181 2.53709 2.55724 2.58178 2.55456 2.68637 2.68682 2.06794 2.08045 2.07755 2.07617 1.77512 2.03829 2.01107 2.21104 2.07113 1.99864 2.02874 2.10624 2.14815 2.15638 2.03424 2.09256 2.03096 2.03862 2.21360 1.83028 1.91710 1.92447 1.92125 1.92310 1.94441 1.12844 -2.09143 3.06889 1.00491 -1.14446 3.11184 -0.01898 3.14000 0.00159 -0.01258 3.12978 -3.12467 0.01373 -0.04509 3.08528 -3.11120 0.01917 -3.07509 0.06571 -0.00248 3.13833 -0.00005 -0.00017 0.00016 0.00002 0.00003 0.00011 -0.00004 0.00002 0.00028 0.00000 0.00000 0.00006 0.00007 0.00005 0.00003 -0.00006 0.00001 -0.00004 0.00015 -0.00011 -0.00001 -0.00003 0.00004 0.00010 0.00001 -0.00010 -0.00006 0.00003 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00007 0.00000 0.00016 -0.00008 -0.00005 -0.00005 -0.00013 0.00011 -0.00004 0.00004 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00025 0.00062 -0.00044 0.00022 -0.00014 -0.00010 0.00021 -0.00016 0.00007 0.00007 0.00003 -0.00003 -0.00005 0.00033 0.00018 -0.00007 -0.00001 -0.00012 0.00014 0.00008 0.00015 -0.00023 0.00003 0.00019 -0.00022 0.00022 -0.00016 -0.00007 -0.00001 0.00023 0.00019 -0.00017 -0.00004 -0.00018 -0.00054 -0.00045 -0.00001 0.00008 0.00003 0.00030 0.00035 0.00139 -0.00087 -0.00040 -0.00024 -0.00138 0.00089 0.00017 0.00013 0.00010 0.00005 -0.00010 -0.00026 -0.00002 -0.00019 -0.00016 -0.00089 -0.00060 0.00064 -0.00025 0.00038 0.00007 -0.00029 0.00078 -0.00010 -0.00012 0.00011 0.00022 0.00022 -0.00031 -0.00044 0.00005 -0.00003 0.00061 -0.00060 -0.00025 -0.00026 0.00054 0.00026 -0.00019 -0.00007 -0.00051 0.00037 0.00015 -0.00003 -0.00033 -0.00001 0.00020 0.00002 0.00014 0.00139 0.00098 0.00011 0.00005 0.00010 0.00181 -0.00151 0.00166 -0.00005 -0.00077 -0.00118 -0.00056 0.00116 -0.00203 0.00143 -0.00168 0.00178 -0.00022 0.00020 -0.00057 -0.00015 -0.00021 -0.00064 0.00002 0.00020 -0.00004 0.00024 -0.00003 -0.00008 0.00062 -0.00003 -0.00005 0.00014 0.00019 0.00016 0.00003 -0.00025 -0.00001 -0.00004 0.00048 -0.00046 -0.00017 -0.00011 0.00031 0.00029 0.00000 -0.00029 -0.00029 0.00021 0.00008 -0.00005 -0.00009 0.00018 0.00003 -0.00003 -0.00004 0.00085 0.00053 0.00010 0.00013 0.00013 0.00211 -0.00117 0.00305 -0.00093 -0.00118 -0.00143 -0.00194 0.00205 -0.00186 0.00156 -0.00159 0.00183 -0.00032 -0.00006 -0.00059 -0.00033 3.42856 3.40322 3.44627 3.58201 2.53705 2.55748 2.58175 2.55448 2.68700 2.68679 2.06789 2.08059 2.07774 2.07634 1.77515 2.03804 2.01106 2.21100 2.07161 1.99818 2.02857 2.10613 2.14846 2.15667 2.03424 2.09228 2.03067 2.03883 2.21368 1.83023 1.91701 1.92465 1.92128 1.92307 1.94436 1.12930 -2.09090 3.06898 1.00505 -1.14434 3.11396 -0.02015 -3.14013 0.00066 -0.01376 3.12835 -3.12661 0.01578 -0.04695 3.08684 -3.11278 0.02100 -3.07541 0.06565 -0.00307 3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000075 0.002626 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.106820e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 6 8 10 10 10 7 9 6 10 7 9 8 9 7 8 11 12 13 14 1.8144 1.8012 1.8237 1.8954 1.3426 1.3532 1.3662 1.3518 1.4216 1.4218 1.0943 1.1009 1.0994 1.0987 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 7 8 3 3 7 1 1 4 5 5 6 2 2 4 3 3 3 12 12 13 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 9 7 8 8 4 6 6 6 11 11 4 5 5 12 13 14 13 14 14 101.7071 116.7855 115.2258 126.6834 118.667 114.5138 116.2384 120.6786 123.0802 123.5515 116.5534 119.8951 116.3656 116.8042 126.8299 104.8673 109.8418 110.2641 110.0794 110.1857 111.4063 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 10 10 6 6 6 9 9 7 7 9 9 8 8 3 3 8 8 3 3 7 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 7 7 9 9 8 8 9 9 7 7 7 7 8 8 8 7 8 12 13 14 1 6 2 5 6 11 2 4 1 4 1 4 5 11 5 64.6551 -119.83 175.8342 57.5774 -65.573 178.2955 -1.0877 -180.0913 0.091 -0.7208 179.3231 -179.0303 0.7867 -2.5832 176.7735 -178.2584 1.0983 -176.1897 3.765 -0.1419 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.03789999999992 AuxInfo=1/0/N:10,8,6,7,9,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14ClClSN2N2C3C3C3C3CHHHH/rB:;;;;s3;s1s4s6;s5s6;s2s4s5;s3;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.216842 0.000000 3.370345 6.167389 0.000000 2.603231 2.628431 4.067419 0.000000 4.485726 2.636254 3.976579 2.431220 0.000000 2.741589 4.428613 1.746157 2.419603 2.422550 0.000000 1.712026 3.885905 2.815226 1.363138 2.775858 1.404628 0.000000 4.015386 3.883132 2.690101 2.769876 1.355575 1.411387 2.402499 0.000000 3.872615 1.706851 4.461550 1.365795 1.370691 2.721769 2.324607 2.319627 0.000000 3.470949 6.926515 1.804466 4.685104 4.979151 2.788462 3.429306 3.818897 5.276301 0.000000 4.935171 4.727243 2.838657 3.872011 2.090996 2.200291 3.421968 1.102876 3.307363 4.030885 0.000000 4.367449 7.989000 2.376734 5.752353 5.931238 3.739454 4.464248 4.693219 6.322224 1.099835 4.722559 0.000000 3.969438 6.719774 2.441064 4.726270 4.783680 2.980027 3.654397 3.726645 5.150423 1.095645 3.880054 1.776794 0.000000 2.799845 6.927091 2.441391 4.498914 5.322515 3.078791 3.255308 4.313044 5.339330 1.096683 4.751763 1.776485 1.781310 0.000000 1.6066035 0.5124372 0.4062210 -10.04370 -10.03475 -9.98674 -9.97799 -9.93437 -9.22375 -9.21203 -7.71570 -7.04922 -7.03774 -7.03615 -7.03438 -7.02442 -7.02238 -5.73934 -5.73329 -5.72386 -0.96272 -0.88012 -0.84417 -0.81076 -0.78659 -0.71468 -0.63371 -0.62689 -0.58424 -0.52389 -0.49187 -0.44162 -0.43992 -0.42510 -0.41296 -0.40280 -0.39277 -0.36634 -0.34154 -0.31727 -0.30530 -0.29351 -0.28969 -0.28534 -0.26531 -0.24024 -0.21665 -0.10893 -0.09998 -0.01672 0.00560 0.01077 0.04452 0.04568 0.10732 0.11535 0.12993 0.14459 0.16102 0.17917 0.19760 0.20859 0.22319 0.23424 0.24697 0.25642 0.27311 0.29944 0.30457 0.31739 0.34115 0.34283 0.37158 0.38122 0.40590 0.43423 0.44933 0.47111 0.49342 0.52524 0.52738 0.54157 0.57570 0.59707 0.60906 0.63419 0.64869 0.66082 0.68321 0.69167 0.69228 0.70516 0.74086 0.75871 0.79820 0.82956 0.84050 0.88121 0.93322 0.97073 1.03752 1.06165 1.07505 1.08838 1.14134 1.20337 1.37294 1.39371 5.11359 5.12888 5.19138 5.84308 5.85453 5.86728 5.87556 5.88015 5.89424 7.42127 8.78953 8.89321 22.29164 22.38504 22.51569 22.53059 22.64166 31.46581 31.47745 191.68561 217.69193 217.81893 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74276 -100.73108 -88.11157 -14.04967 -14.04147 -10.04370 -10.03475 -9.98674 -9.97799 -9.93437 -9.22375 -9.21203 -7.71570 -7.04922 -7.03774 -7.03615 -7.03438 -7.02442 -7.02238 -5.73934 -5.73329 -5.72386 -0.96272 -0.88012 -0.84417 -0.81076 -0.78659 -0.71468 -0.63371 -0.62689 -0.58424 -0.52389 -0.49187 -0.44162 -0.43992 -0.42510 -0.41296 -0.40280 -0.39277 -0.36634 -0.34154 -0.31727 -0.30530 -0.29351 -0.28969 -0.28534 -0.26531 -0.24024 -0.21665 -0.10893 -0.09998 -0.01672 0.00560 0.01077 0.04452 0.04568 0.10732 0.11535 0.12993 0.14459 0.16102 0.17917 0.19760 0.20859 0.22319 0.23424 0.24697 0.25642 0.27311 0.29944 0.30457 0.31739 0.34115 0.34283 0.37158 0.38122 0.40590 0.43423 0.44933 0.47111 0.49342 0.52524 0.52738 0.54157 0.57570 0.59707 0.60906 0.63419 0.64869 0.66082 0.68321 0.69167 0.69228 0.70516 0.74086 0.75871 0.79820 0.82956 0.84050 0.88121 0.93322 0.97073 1.03752 1.06165 1.07505 1.08838 1.14134 1.20337 1.37294 1.39371 5.11359 5.12888 5.19138 5.84308 5.85453 5.86728 5.87556 5.88015 5.89424 7.42127 8.78953 8.89321 22.29164 22.38504 22.51569 22.53059 22.64166 31.46581 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0.01092 -0.00802 -0.00450 0.00773 0.01024 -0.04555 0.04165 0.01302 0.01401 0.00414 -0.00116 -0.00064 0.03013 -0.00123 0.00032 0.00166 0.00781 0.00284 0.00270 0.00003 0.00001 0.00008 0.00019 -0.00003 0.00022 -0.00028 0.00015 -0.00037 0.00456 0.00112 0.00027 0.00121 -0.00036 -0.00004 0.00103 -0.00155 -0.00005 0.00003 -0.00140 0.00050 0.00143 -0.00191 0.00078 0.00058 0.00129 -0.01498 -0.01356 0.00317 -0.00044 -0.02134 -0.01230 -0.00055 -0.02807 0.05733 0.04820 -0.00653 -0.12205 0.01854 -0.01375 -0.04166 0.07641 0.00381 -0.00997 -0.01666 0.02750 0.07255 0.04392 0.12552 0.06514 0.01230 0.06602 -0.23431 0.01427 0.05800 0.37541 -1.10486 0.51225 0.50533 1.75634 -0.34003 0.21406 -0.61755 0.42109 0.19922 -0.12582 -0.02780 0.11440 -0.03386 0.07886 0.15085 -0.28447 0.06222 -0.02895 0.03768 -0.00539 0.22984 -0.11170 0.13473 -0.08172 -0.06107 -0.01227 0.03574 -0.08441 -0.23018 0.20189 -0.03094 0.08525 0.05746 -0.01497 -0.01930 0.12300 -0.23600 0.18374 0.06451 0.47700 0.12364 -0.46341 0.48935 -0.73721 0.68326 0.17713 0.03411 -0.56868 0.69905 2.40965 -0.47166 -0.05876 0.05878 -0.05618 -0.10824 -0.13140 0.12386 -0.03203 0.02468 0.01687 -0.03820 -0.04985 0.20754 -0.09300 -0.05408 -0.04729 -0.00618 -0.00238 0.01056 -0.19620 0.02820 -0.00326 -0.01076 -0.01721 -0.01147 -0.00930 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 0.74384 1.22400 0.97491 1.00897 1.10064 0.90111 1.79826 1.79052 1.79958 0.22680 0.22766 0.22725 0.87565 0.77512 0.88660 0.80172 0.66760 0.88153 0.74384 1.22400 0.97476 1.00937 1.10256 0.89472 1.78284 1.80388 1.80162 0.22800 0.22644 0.22714 0.68001 0.94676 0.91194 0.49533 0.92421 0.92088 0.74101 1.22741 0.97695 1.00831 1.07601 0.84483 1.78989 1.81249 1.79545 0.21209 0.20834 0.21119 0.59464 0.88533 0.66571 0.25852 0.90308 0.48989 1.15977 0.83030 0.89004 0.72232 0.94286 1.07004 0.91127 -0.09308 0.20000 0.26798 1.15978 0.83030 0.89395 0.72256 1.02126 1.02845 0.87071 0.02595 0.14766 0.23593 1.17428 0.81406 0.74642 0.52110 0.90130 0.89895 0.84380 0.00941 0.01356 0.17709 1.17437 0.81400 0.76350 0.57662 0.87734 0.86193 0.83332 0.00190 0.09818 0.19772 1.17449 0.81402 0.77822 0.48299 0.86637 0.92517 0.77355 0.05388 0.18593 0.19303 1.17435 0.81433 0.78145 0.47697 0.85932 0.87399 0.83246 0.01248 0.27115 0.23477 1.17418 0.81438 0.72296 0.81773 0.92548 0.97060 0.84430 0.22155 0.25569 0.13068 0.50659 0.21083 0.50525 0.22278 0.50811 0.21857 0.50675 0.21656 -3.2686 1.1631 0.9178 3.5887 -77.1419 -81.0961 -78.5189 -3.0696 -4.4516 2.0649 1.7771 -2.1771 0.4000 -3.0696 -4.4516 2.0649 -10.1456 -7.3898 -13.2854 -4.9807 -2.8488 13.1002 5.7957 -1.1703 -5.1064 2.8297 -2177.5628 -644.6251 -265.0248 -41.0696 -23.4308 0.0836 103.0684 9.3514 109.8436 -518.4180 -441.1078 -148.3839 53.1002 -0.3892 0.0212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.03789999999992 AuxInfo=1/0/N:10,8,6,7,9,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14ClClSN2N2C3C3C3C3CHHHH/rB:;;;;s3;s1s4s6;s5s6;s2s4s5;s3;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.359015 0.000000 3.438851 6.348938 0.000000 2.692322 2.690857 4.148730 0.000000 4.583659 2.695910 4.099479 2.419048 0.000000 2.818701 4.529555 1.823677 2.430385 2.456676 0.000000 1.814431 3.939182 2.905875 1.342570 2.771050 1.421568 0.000000 4.095321 3.953235 2.799117 2.749560 1.366220 1.421802 2.391571 0.000000 3.952983 1.801244 4.547914 1.353235 1.351815 2.728462 2.295917 2.295254 0.000000 3.497313 7.071944 1.895413 4.735335 5.112262 2.884639 3.504457 3.957083 5.345452 0.000000 4.995468 4.793539 2.916898 3.843444 2.097795 2.184028 3.400824 1.094307 3.280246 4.173206 0.000000 4.368072 8.137054 2.423931 5.797124 6.066921 3.821428 4.530479 4.831684 6.389613 1.100925 4.875954 0.000000 4.022834 6.837981 2.493159 4.757657 4.884383 3.039792 3.706638 3.826759 5.194421 1.099394 3.982208 1.803270 0.000000 2.767016 6.996392 2.498427 4.487547 5.384352 3.119310 3.275776 4.382281 5.340854 1.098664 4.827179 1.803840 1.815880 0.000000 1.5522624 0.4870159 0.3890085 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= 125 125 125 125 125 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 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= 2881 LenP2D= 9426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.04D-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= 125 125 125 125 125 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1619.74747127234 -1619.73079103738 0.016680234957 -1619.89873410045 -0.167943063070 -1619.89892718506 -0.000193084612 -1619.92388711572 -0.024959930657 -1619.92575571287 -0.001868597147 -1619.92591340296 -0.000157690086 -1619.92592315487 -0.000009751916 -1619.92592456527 -0.000001410396 -1619.92599402856 -0.000069463290 -1619.92599417280 -0.000000144247 -1619.92599408061 0.000000092197 -1619.92599423005 -0.000000149438 -1619.92599423190 -0.000000001855 -1619.92599423207 -0.000000000174 -1619.92599423206 0.000000000016 -1619.92599423208 -0.000000000023 -1619.92599423 17 1.615534825018e+03 -5.336312730696e+03 1.350012974293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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. -1.28597850e+00 4.57584632e-01 3.61091881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 16 7 7 6 6 6 6 6 1 1 1 1 -0.026077017 -0.031930198 0.012039800 0.039892460 -0.003602286 0.004954593 -0.026479043 0.003666760 -0.034683994 0.000634631 0.006438395 -0.002870760 0.012466304 -0.002228776 0.001518053 0.010480422 0.004382507 0.001298160 0.041524582 0.021977870 -0.005305090 0.011361615 0.001950942 -0.000270569 -0.050551999 0.005585541 -0.006694917 -0.014510245 -0.001484663 0.027771961 -0.000530536 -0.005710529 0.002780222 -0.000854512 0.000399203 -0.002099411 0.002520878 0.003682837 0.000861530 0.000122459 -0.003127602 0.000700421 0.050551999 0.016758340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.94011705669 -1619.94013181678 -0.000014760090 -1619.94013186155 -0.000000044773 -1619.94013202829 -0.000000166737 -1619.94013212541 -0.000000097122 -1619.94013212831 -0.000000002899 -1619.94013212876 -0.000000000448 -1619.94013212886 -0.000000000102 -1619.94013212886 0.000000000005 -1619.94013213 9 1.614986456341e+03 -5.304430098091e+03 1.334421301127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735836 -100.725111 -88.120283 -14.059831 -14.052057 -10.052050 -10.044285 -9.994200 -9.991136 -9.942886 -9.214748 -9.204071 -7.720935 -7.040623 -7.030270 -7.027308 -7.025824 -7.016533 -7.014838 -5.744817 -5.739440 -5.729234 -0.972470 -0.878912 -0.826630 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0.43852 0.09930 -0.14577 -0.05810 0.15442 -0.05013 0.08010 0.13575 -0.20357 -0.08023 -0.01812 0.05749 0.00313 0.19000 -0.13481 0.12593 -0.00873 -0.07566 -0.02699 -0.02584 0.06366 -0.24632 0.13848 0.05477 0.08146 0.04594 -0.04635 -0.03076 0.10630 0.21254 0.14505 -0.01834 0.44346 -0.03940 -0.52851 -0.27407 -0.78456 0.56879 0.01358 -0.22570 0.41454 -0.02455 2.48647 -0.72331 -0.01932 -0.04295 -0.05893 -0.10904 -0.12265 0.11417 -0.04031 0.03146 0.01721 -0.02584 -0.05886 0.21448 -0.08338 -0.06581 -0.06442 -0.00301 -0.00084 -0.01265 -0.19021 0.02269 -0.00249 -0.01045 -0.01489 -0.01362 -0.01267 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 0.97518 1.00941 1.09929 0.91057 1.79702 1.78993 1.79999 0.22737 0.22823 0.22761 0.85408 0.76093 0.88707 0.82030 0.70663 0.91396 0.74386 1.22398 0.97504 1.00973 1.10145 0.90418 1.78176 1.80360 1.80162 0.22866 0.22687 0.22748 0.65870 0.93837 0.90792 0.53873 0.94343 0.93941 0.74106 1.22732 0.97814 1.00769 1.08398 0.85946 1.78817 1.81251 1.79403 0.21266 0.20867 0.21175 0.56718 0.88109 0.64110 0.29831 0.92603 0.51410 1.15970 0.83036 0.88787 0.70816 0.95156 1.07376 0.92223 -0.12053 0.18588 0.26324 1.15980 0.83027 0.89674 0.72705 1.01436 1.02666 0.87708 0.02721 0.13455 0.22530 1.17440 0.81408 0.74429 0.55298 0.87867 0.88321 0.82385 0.03532 -0.00496 0.17314 1.17448 0.81402 0.75901 0.61376 0.86806 0.83492 0.81611 -0.00344 0.09794 0.19616 1.17449 0.81404 0.77899 0.48522 0.85945 0.92532 0.77700 0.03817 0.19419 0.19810 1.17439 0.81434 0.77298 0.51154 0.83578 0.87023 0.82809 0.02120 0.26264 0.22686 1.17429 0.81437 0.72535 0.82128 0.91626 0.96959 0.80123 0.21893 0.24865 0.13919 0.50988 0.20612 0.50527 0.22841 0.50656 0.22138 0.50466 0.21492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl S N N C C C C C H H H H 0.024609 0.045212 0.246753 0.137790 0.080981 -0.074977 -0.171033 -0.244975 -0.318049 -0.829126 0.284004 0.266328 0.272063 0.280421 0.00000 -1.39700613e+00 5.97136567e-01 2.98636257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5508 1.5178 0.7591 3.9355 -78.3199 -81.4779 -78.5767 -3.5223 -4.5207 2.0199 1.1383 -2.0197 0.8814 -3.5223 -4.5207 2.0199 -19.6518 -5.9961 -13.0022 -3.2622 -2.8187 13.8713 5.2481 -0.3721 -5.1970 2.3180 -2295.5618 -660.9955 -278.1003 -47.6377 -33.3450 -2.4264 105.9316 1.8077 111.9337 -541.0856 -462.0098 -152.6722 53.9301 -3.5101 -2.1492 0 -1619.9401321 6.297E-9 1.235E-4 0.8462727,-1.5016076,0.6553349,-2.6187721,-3.3610057,1.501778 C01 [X(C5H4Cl2N2S1)] -1.3970061 0.5971366 0.2986363 @ 0.000015558 0.000064741 0.000020733 -0.000161795 -0.000056227 -0.000098850 -0.000164088 -0.000001030 -0.000014878 0.000009355 -0.000176360 0.000031656 -0.000030994 -0.000025162 -0.000150571 -0.000132799 0.000338662 -0.000129623 0.000130324 -0.000279884 -0.000058855 0.000220210 -0.000107503 0.000071847 0.000167793 0.000256098 0.000289148 0.000025689 -0.000035044 -0.000062480 -0.000049067 -0.000010721 0.000022316 -0.000060235 0.000020502 -0.000016913 0.000030430 0.000046670 0.000048168 -0.000000382 -0.000034743 0.000048300 191.03789999999992 AuxInfo=1/0/N:10,8,6,7,9,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14ClClSN2N2C3C3C3C3CHHHH/rB:;;;;s3;s1s4s6;s5s6;s2s4s5;s3;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000244107 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.03789999999992 0 1 AuxInfo=1/0/N:10,8,6,7,9,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14ClClSN2N2C3C3C3C3CHHHH/rB:;;;;s3;s1s4s6;s5s6;s2s4s5;s3;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21035.inp" -scrdir="/scratch/" chk=000244107-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 000244107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 32 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 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| 0.000372 0.000134 0.060265 0.018229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.017348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.0822427340 132 292 132 49 49 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 0 191.03789999999992 AuxInfo=1/0/N:10,8,6,7,9,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14ClClSN2N2C3C3C3C3CHHHH/rB:;;;;s3;s1s4s6;s5s6;s2s4s5;s3;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.359015 0.000000 3.438851 6.348937 0.000000 2.692321 2.690857 4.148729 0.000000 4.583659 2.695909 4.099478 2.419048 0.000000 2.818701 4.529555 1.823677 2.430385 2.456676 0.000000 1.814430 3.939182 2.905874 1.342570 2.771050 1.421568 0.000000 4.095321 3.953235 2.799116 2.749559 1.366220 1.421802 2.391570 0.000000 3.952983 1.801244 4.547914 1.353235 1.351815 2.728463 2.295918 2.295253 0.000000 3.497313 7.071944 1.895413 4.735335 5.112262 2.884640 3.504457 3.957083 5.345452 0.000000 4.995468 4.793538 2.916898 3.843444 2.097795 2.184028 3.400824 1.094307 3.280246 4.173206 0.000000 4.368072 8.137054 2.423932 5.797124 6.066921 3.821428 4.530478 4.831684 6.389614 1.100924 4.875954 0.000000 4.022834 6.837980 2.493160 4.757657 4.884383 3.039792 3.706638 3.826759 5.194421 1.099394 3.982208 1.803270 0.000000 2.767017 6.996392 2.498428 4.487547 5.384352 3.119310 3.275776 4.382281 5.340855 1.098665 4.827179 1.803840 1.815880 0.000000 C5H4Cl2N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.03789999999992 AuxInfo=1/0/N:10,8,6,7,9,1,2,5,4,3/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:14ClClSN2N2C3C3C3C3CHHHH/rB:;;;;s3;s1s4s6;s5s6;s2s4s5;s3;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;; 1.5522624 0.4870159 0.3890085 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= 2881 LenP2D= 9426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.04D-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= 125 125 125 125 125 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1619.77397807149 -1619.73289359840 0.041084473090 -1619.90392643948 -0.171032841075 -1619.89978635483 0.004140084650 -1619.93780034235 -0.038013987522 -1619.93979640694 -0.001996064590 -1619.94007861140 -0.000282204458 -1619.94008572613 -0.000007114731 -1619.94008787266 -0.000002146538 -1619.94014443399 -0.000056561330 -1619.94014457106 -0.000000137070 -1619.94014443764 0.000000133420 -1619.94014465440 -0.000000216752 -1619.94014466500 -0.000000010602 -1619.94014466519 -0.000000000197 -1619.94014466521 -0.000000000014 -1619.94014466523 -0.000000000017 -1619.94014466522 0.000000000000 -1619.94014467 18 1.614986353443e+03 -5.304429978550e+03 1.334421237707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 939524096 MDV= 900920420 LenX= 900920420 LenY= 900902555 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711784. 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= 9.04D-15 2.22D-09 XBig12= 3.59D+02 8.65D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.04D-15 2.22D-09 XBig12= 7.30D+01 1.41D+00. 42 vectors produced by pass 2 Test12= 9.04D-15 2.22D-09 XBig12= 8.24D-01 1.90D-01. 42 vectors produced by pass 3 Test12= 9.04D-15 2.22D-09 XBig12= 1.91D-03 7.03D-03. 39 vectors produced by pass 4 Test12= 9.04D-15 2.22D-09 XBig12= 5.61D-07 1.14D-04. 9 vectors produced by pass 5 Test12= 9.04D-15 2.22D-09 XBig12= 7.91D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 9.04D-15 2.22D-09 XBig12= 2.94D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.996 2.616 96.206 0.991 3.286 52.856 313.544 12.932 204.421 -7.092 10.729 84.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.700S 2018-01-19T19:15:54.000+01:00 -100.73584 -100.72511 -88.12029 -14.05983 -14.05206 -10.05205 -10.04429 -9.99420 -9.99114 -9.94289 -9.21475 -9.20407 -7.72094 -7.04063 -7.03027 -7.02731 -7.02583 -7.01654 -7.01484 -5.74482 -5.73944 -5.72924 -0.97247 -0.87891 -0.82663 -0.79141 -0.76883 -0.71222 -0.63608 -0.63168 -0.59218 -0.52420 -0.48784 -0.44295 -0.43121 -0.41612 -0.40885 -0.40367 -0.38789 -0.35814 -0.34200 -0.31758 -0.29902 -0.29319 -0.29064 -0.28835 -0.26953 -0.24818 -0.22350 -0.11459 -0.10666 -0.05450 -0.02815 -0.01788 0.00860 0.03447 0.10100 0.11282 0.12700 0.14168 0.15450 0.17663 0.20135 0.20641 0.22100 0.23388 0.24452 0.25318 0.26782 0.29387 0.29705 0.31021 0.33923 0.34723 0.36895 0.38009 0.40362 0.43525 0.44362 0.46863 0.48495 0.52524 0.52767 0.53942 0.57164 0.59371 0.61007 0.62833 0.64285 0.64724 0.68337 0.69227 0.69816 0.70663 0.73738 0.75692 0.80169 0.82402 0.83500 0.87218 0.93255 0.95047 1.01443 1.05871 1.06417 1.09504 1.13566 1.19952 1.36358 1.39006 5.10502 5.11687 5.16792 5.84958 5.85997 5.87244 5.88019 5.88658 5.90109 7.39477 8.74714 8.85471 22.28322 22.38264 22.49827 22.51606 22.62240 31.45818 31.46733 191.64744 217.63779 217.76648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl S N N C C C C C H H H H 0.024585 0.045217 0.246785 0.137830 0.081066 -0.075050 -0.170964 -0.245013 -0.318182 -0.829056 0.284012 0.266313 0.272051 0.280405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl S N N C C C C C 0.024585 0.045217 0.246785 0.137830 0.081066 -0.075050 -0.170964 0.038999 -0.318182 -0.010287 0.00000 1.39185734e+00 -4.41021686e-01 5.15260271e-01 1.65996360e+02 2.61634481e+00 9.62058354e+01 9.90702194e-01 3.28595852e+00 5.28564760e+01 -4.8474 -0.0012 -0.0012 0.0016 4.2844 7.5516 52.4588 71.5958 127.3070 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 52.4490 71.5949 127.3049 159.2861 164.9702 187.5683 208.9958 306.5759 356.5302 378.3609 435.6410 449.6292 531.0878 617.9273 638.4140 651.3760 759.5614 777.2136 933.6927 969.4812 969.9669 996.6774 1143.0605 1177.1719 1224.4022 1250.9586 1342.2785 1356.7962 1437.4594 1443.7488 1462.8434 1499.2193 3021.4256 3145.0408 3155.0142 3164.7144 4.2347 3.8120 1.1928 6.5505 7.4342 11.4170 9.6752 14.4039 8.6702 18.2515 7.1338 4.4699 13.7942 10.4139 7.4994 9.7468 8.4926 11.7845 1.4234 4.7555 1.3454 1.2900 8.1142 2.9019 9.6069 11.7608 1.1310 1.8945 7.2568 1.0679 1.0579 7.3131 1.0279 1.1038 1.1068 1.0936 0.0069 0.0115 0.0114 0.0979 0.1192 0.2367 0.2490 0.7976 0.6493 1.5394 0.7977 0.5324 2.2923 2.3428 1.8009 2.4366 2.8868 4.1941 0.7311 2.6334 0.7458 0.7550 6.2465 2.3692 8.4856 10.8436 1.2005 2.0549 8.8346 1.3115 1.3338 9.6846 5.5285 6.4325 6.4911 6.4534 1.7087 0.8456 0.4554 0.8321 0.6032 0.4457 0.7203 0.6877 1.0960 2.8149 5.0929 5.1366 21.6088 2.2156 3.6617 23.9587 5.5365 93.1855 11.1199 4.7947 14.7606 18.5611 44.0359 160.3281 64.4573 5.1047 0.8531 264.8870 159.4538 7.2937 23.1802 123.9235 23.6792 5.6368 6.9626 2.5949 17 17 16 7 7 6 6 6 6 6 1 1 1 1 0.00 0.01 -0.10 0.03 -0.02 0.13 0.04 0.07 0.02 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