Gaussian 09 GINC-KIMIK2020 CBGUSER 000019146 EM64L-G09RevD.01 24-Apr-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 189.85479999999995 0 1 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/E:(7,8)/CRV:1.3,3.3/rA:12ClClClClC3C3CCHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s7;s6;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24970.inp" -scrdir="/scratch/" chk=000019146.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 000019146 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 6 7 8 8 5 7 7 8 6 7 8 10 9 11 12 1.7478 1.7814 1.7827 1.7758 1.345 1.5022 1.4944 1.0894 1.0941 1.0907 1.0944 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 1 1 6 5 5 8 2 2 2 3 3 5 4 4 4 6 6 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 8 10 10 3 5 9 5 9 9 6 11 12 11 12 12 117.5049 116.0619 126.4308 127.3527 117.2764 115.3686 110.3802 111.2524 106.4649 111.4302 106.4231 110.666 109.7919 107.1048 107.4028 115.2304 109.4099 107.5997 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 1 1 7 7 1 1 1 6 6 6 5 5 5 10 10 10 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 10 8 10 2 3 9 2 3 9 4 11 12 4 11 12 -0.5891 178.8257 179.996 -0.5892 62.1159 -61.5305 -179.7378 -118.4618 117.8918 -0.3155 -121.2244 -0.2187 121.1421 59.3513 -179.6431 -58.2823 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 55 100 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= 2628 NPrTT= 11804 LenC2= 2282 LenP2D= 7151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00759 0.01636 0.02197 0.02823 0.05190 0.07559 0.07657 0.09489 0.14211 0.15803 0.15942 0.16344 0.19574 0.21814 0.23060 0.23514 0.24124 0.25115 0.26000 0.27562 0.28659 0.30244 0.32680 0.33041 0.34365 0.34591 0.34927 0.35977 0.59122 RFO step: Lambda=-1.29096442D-07. 1 2 3 0.00153158 0.00000135 0.00000000 0.00000141 0.00000042 0.00000042 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 3.42596 3.53537 3.54288 3.60732 2.57004 2.82240 2.81783 2.07510 2.07303 2.07368 2.07856 2.12193 2.02430 2.13692 2.20605 2.04750 2.02961 1.91082 1.95249 1.85039 1.95182 1.84823 1.94454 1.90243 1.84868 1.81491 1.98024 1.96167 1.94420 -0.00683 -3.14073 -3.13923 0.01005 1.06197 -1.08871 3.12981 -2.08833 2.04417 -0.02049 -2.03912 0.01611 2.24161 1.09485 -3.13311 -0.90760 0.00009 0.00009 0.00008 -0.00012 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00032 0.00011 0.00009 -0.00036 -0.00006 0.00033 0.00011 0.00002 0.00002 0.00007 0.00001 0.00019 -0.00004 -0.00016 -0.00028 0.00010 0.00018 0.00006 0.00002 0.00007 0.00002 0.00002 -0.00018 0.00038 0.00024 0.00018 -0.00045 -0.00021 -0.00004 0.00012 0.00033 0.00001 0.00023 -0.00016 -0.00027 -0.00019 -0.00006 -0.00017 -0.00008 0.00132 0.00160 0.00097 0.00110 0.00139 0.00076 0.00006 0.00014 0.00017 -0.00022 0.00007 -0.00028 0.00012 -0.00003 -0.00001 -0.00001 0.00001 0.00012 -0.00020 0.00009 0.00003 -0.00015 0.00012 -0.00016 -0.00007 0.00002 -0.00010 0.00005 0.00028 0.00004 -0.00012 -0.00011 0.00005 0.00003 0.00008 0.00036 0.00039 0.00000 0.00003 -0.00062 -0.00028 -0.00046 -0.00028 0.00006 -0.00012 0.00137 0.00128 0.00146 0.00134 0.00125 0.00143 0.00038 0.00025 0.00026 -0.00058 0.00002 0.00005 0.00024 -0.00001 0.00001 0.00006 0.00002 0.00031 -0.00024 -0.00007 -0.00025 -0.00004 0.00030 -0.00010 -0.00006 0.00009 -0.00008 0.00007 0.00009 0.00043 0.00013 0.00008 -0.00040 -0.00018 0.00003 0.00048 0.00073 0.00001 0.00026 -0.00078 -0.00055 -0.00064 -0.00034 -0.00011 -0.00020 0.00269 0.00289 0.00244 0.00244 0.00264 0.00219 3.42634 3.53562 3.54314 3.60674 2.57006 2.82245 2.81807 2.07510 2.07304 2.07374 2.07858 2.12224 2.02406 2.13685 2.20579 2.04746 2.02991 1.91073 1.95244 1.85047 1.95173 1.84830 1.94464 1.90285 1.84881 1.81498 1.97984 1.96149 1.94424 -0.00635 -3.14000 -3.13922 0.01032 1.06120 -1.08926 3.12917 -2.08866 2.04406 -0.02069 -2.03644 0.01899 2.24405 1.09729 -3.13047 -0.90541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000036 0.006036 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 6 7 8 8 5 7 7 8 6 7 8 10 9 11 12 1.8129 1.8708 1.8748 1.9089 1.36 1.4935 1.4911 1.0981 1.097 1.0973 1.0999 -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 = 0.0001|-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 1 1 6 5 5 8 2 2 2 3 3 5 4 4 4 6 6 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 8 10 10 3 5 9 5 9 9 6 11 12 11 12 12 121.5775 115.9839 122.4366 126.3972 117.3132 116.2883 109.4822 111.8697 106.0193 111.8308 105.896 111.414 109.0011 105.9216 103.9866 113.4594 112.3954 111.3946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 1 7 7 1 1 1 6 6 6 5 5 5 10 10 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 8 10 2 3 9 2 3 9 4 11 12 4 11 -0.3911 -179.9505 -179.8646 0.576 60.8466 -62.3786 179.3249 -119.6524 117.1224 -1.1741 -116.8332 0.9229 128.4349 62.7302 -179.5137 -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 0 189.85479999999995 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/E:(7,8)/CRV:1.3,3.3/rA:12ClClClClC3C3CCHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s7;s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.359375 0.000000 3.357074 2.926324 0.000000 4.377847 5.742231 6.428917 0.000000 1.747814 2.714786 2.718778 3.776933 0.000000 2.652398 3.784550 3.784339 2.680245 1.345004 0.000000 2.760184 1.781394 1.782727 5.017484 1.502226 2.542729 0.000000 3.080296 5.044991 5.046479 1.775754 2.545846 1.494418 3.953112 0.000000 3.712609 2.339932 2.340541 5.067801 2.147997 2.687735 1.094115 4.182136 0.000000 3.656835 4.044051 4.032355 2.941077 2.082979 1.089394 2.746916 2.194328 2.435544 0.000000 2.627564 5.213906 5.220815 2.341407 2.776602 2.193724 4.277803 1.090683 4.747463 3.125786 0.000000 3.824779 5.867711 5.409481 2.348087 3.240547 2.125568 4.551244 1.094405 4.664385 2.524082 1.763277 0.000000 1.6484477 0.4672272 0.4440161 -9.99718 -9.97102 -9.95169 -9.20772 -9.20230 -9.20180 -9.18564 -7.03323 -7.02843 -7.02796 -7.01958 -7.01903 -7.01404 -7.01351 -7.01351 -7.01300 -7.01146 -6.99740 -6.99700 -0.87991 -0.83129 -0.81022 -0.77434 -0.72417 -0.65780 -0.59407 -0.53079 -0.48940 -0.46176 -0.43633 -0.42248 -0.41859 -0.39588 -0.37044 -0.34497 -0.30550 -0.29391 -0.28789 -0.27892 -0.27683 -0.27293 -0.26523 -0.24690 -0.08602 -0.04869 -0.00302 0.00672 0.02664 0.07940 0.09568 0.11843 0.13898 0.16113 0.20091 0.22943 0.23698 0.25105 0.26990 0.29574 0.31421 0.33184 0.36694 0.37422 0.38921 0.40371 0.46849 0.51737 0.54959 0.57932 0.59264 0.61114 0.62752 0.64385 0.67562 0.67949 0.70567 0.71077 0.71962 0.73821 0.77232 0.78389 0.86326 0.88015 0.93430 0.94202 0.96415 1.03960 1.06392 1.17095 1.21499 1.30029 5.83510 5.83950 5.85873 5.87000 5.87930 5.88298 5.88814 5.89179 5.89658 5.90008 5.90948 5.94213 8.57708 8.65654 8.69660 8.83603 22.29981 22.51503 22.55135 22.67650 217.45505 217.53955 217.58011 217.74662 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 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 -100.72703 -100.72186 -100.72137 -100.70499 -10.03668 -9.99718 -9.97102 -9.95169 -9.20772 -9.20230 -9.20180 -9.18564 -7.03323 -7.02843 -7.02796 -7.01958 -7.01903 -7.01404 -7.01351 -7.01351 -7.01300 -7.01146 -6.99740 -6.99700 -0.87991 -0.83129 -0.81022 -0.77434 -0.72417 -0.65780 -0.59407 -0.53079 -0.48940 -0.46176 -0.43633 -0.42248 -0.41859 -0.39588 -0.37044 -0.34497 -0.30550 -0.29391 -0.28789 -0.27892 -0.27683 -0.27293 -0.26523 -0.24690 -0.08602 -0.04869 -0.00302 0.00672 0.02664 0.07940 0.09568 0.11843 0.13898 0.16113 0.20091 0.22943 0.23698 0.25105 0.26990 0.29574 0.31421 0.33184 0.36694 0.37422 0.38921 0.40371 0.46849 0.51737 0.54959 0.57932 0.59264 0.61114 0.62752 0.64385 0.67562 0.67949 0.70567 0.71077 0.71962 0.73821 0.77232 0.78389 0.86326 0.88015 0.93430 0.94202 0.96415 1.03960 1.06392 1.17095 1.21499 1.30029 5.83510 5.83950 5.85873 5.87000 5.87930 5.88298 5.88814 5.89179 5.89658 5.90008 5.90948 5.94213 8.57708 8.65654 8.69660 8.83603 22.29981 22.51503 22.55135 22.67650 217.45505 217.53955 217.58011 217.74662 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00015 -0.00014 -0.00005 0.00151 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01247 0.01720 -0.01805 0.00002 0.01852 -0.00563 0.00253 -0.01250 0.00121 -0.00578 0.00090 -0.00378 -0.00314 0.00098 -0.00369 0.00002 0.00030 0.00018 0.00003 0.00082 0.00009 -0.00024 -0.00026 0.00013 0.00038 -0.00412 -0.01064 0.00057 -0.00038 0.00040 -0.00007 0.00013 0.00084 -0.00008 0.00931 0.00049 -0.00170 -0.00060 -0.00698 0.00090 0.00061 0.00660 0.00299 -0.00103 0.00242 -0.00233 0.00652 -0.00336 0.00418 0.00130 -0.00039 -0.00516 0.00666 -0.00047 -0.00003 0.00157 -0.00198 0.00192 -0.00164 -0.00045 0.00393 -0.00991 0.00960 -0.01171 0.00416 0.00011 -0.00448 -0.00716 -0.00430 0.00377 -0.02101 0.00758 0.00012 0.00158 -0.00167 -0.00103 0.00002 0.00018 0.00065 -0.00152 -0.00066 -0.00343 -0.00255 -0.00168 0.02074 0.00749 -0.00290 0.10840 -0.00051 -0.00038 -0.00055 -0.00072 -0.26253 -0.13523 0.03703 -1.48649 0.67118 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.32929 -0.00043 -0.00038 -0.00013 0.00429 0.00000 0.00000 0.00001 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03739 0.05168 -0.05426 0.00005 0.05574 -0.01701 0.00761 -0.03776 0.00362 -0.01748 0.00271 -0.01148 -0.00955 0.00299 -0.01117 0.00007 0.00096 0.00050 0.00008 0.00243 0.00026 -0.00072 -0.00078 0.00040 0.00117 -0.01275 -0.03260 0.00168 -0.00115 0.00109 -0.00016 0.00015 0.00235 -0.00005 0.02830 0.00157 -0.00508 -0.00164 -0.02082 0.00259 0.00127 0.01983 0.00921 -0.00312 0.00777 -0.00739 0.01905 -0.01013 0.01253 0.00362 -0.00111 -0.01501 0.01932 -0.00134 -0.00002 0.00432 -0.00524 0.00530 -0.00444 -0.00136 0.01153 -0.02829 0.02729 -0.03331 0.01175 0.00038 -0.01263 -0.02074 -0.01232 0.01068 -0.06071 0.02205 0.00044 0.00589 -0.00644 -0.00385 0.00009 0.00068 0.00247 -0.00584 -0.00255 -0.01314 -0.00982 -0.00649 0.08534 0.03078 -0.01193 0.44679 -0.00170 -0.00133 -0.00193 -0.00255 0.31827 0.16401 -0.04492 1.80441 0.01163 0.00000 0.00000 0.00000 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0.04939 0.06697 -0.02216 -0.03070 0.06599 -0.03542 -0.02598 0.12868 -0.02469 0.01693 -0.23006 0.15866 0.25811 0.19307 0.21740 0.15513 -0.48499 1.11028 0.49456 0.30516 0.45212 -0.00066 -0.00760 -0.00282 -0.00288 -0.00170 -0.00517 0.00647 0.01582 -0.00306 -0.01237 0.01159 -0.00503 0.02790 0.01945 -0.00519 0.00774 0.01382 -0.00657 0.01233 0.00342 0.00552 0.00380 -0.00070 0.00157 0.00005 0.00000 0.00002 0.00001 0.00040 0.00032 0.00418 0.00079 0.00158 0.00000 0.00068 0.00036 -0.00011 0.00010 -0.00014 0.00077 -0.00027 -0.00014 -0.00015 -0.00025 0.00030 -0.00053 0.00022 -0.00213 -0.01141 -0.01596 -0.01875 0.00203 0.00317 -0.01166 0.02337 0.01019 0.01302 -0.04764 -0.03559 0.09181 -0.06145 0.02561 -0.01252 0.06984 0.00574 0.00583 -0.03514 0.03214 0.00453 0.04640 -0.18359 0.07023 0.10385 0.03133 0.04778 -0.25125 0.12300 -0.29209 -0.68663 -1.37406 -1.02275 -1.34740 -0.57490 0.18412 0.44885 -0.56650 0.16060 0.77180 -0.08919 0.19332 0.65966 0.35747 -0.05869 0.89850 0.41871 -0.47598 -0.33432 0.04597 0.01692 0.03052 0.01395 -0.09971 0.11171 0.21263 0.08046 -0.33142 0.41497 -0.02559 -0.32424 0.58644 0.31560 -1.59143 -0.78729 -0.90810 0.06159 0.81315 -2.08537 -0.35378 -0.09507 -0.38557 -0.01213 0.01869 0.00721 0.04880 -0.00294 0.06307 -0.10768 -0.09352 0.06426 0.05305 -0.14044 0.08617 -0.06402 -0.02562 -0.02209 -0.09362 -0.07946 0.07995 -0.14753 0.02492 -0.01193 -0.00375 -0.00582 -0.02042 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74383 1.22402 0.97459 1.00992 1.08895 0.93834 1.80361 1.79890 1.78592 0.22671 0.22760 0.22834 0.94031 0.87487 0.71328 0.93552 0.87551 0.59924 0.74385 1.22401 0.97429 1.01162 1.09051 0.90976 1.79997 1.79140 1.79654 0.22733 0.22819 0.22763 0.89054 0.78000 0.84709 0.88194 0.68111 0.78670 0.74385 1.22401 0.97427 1.01165 1.08992 0.90996 1.79362 1.79115 1.80318 0.22797 0.22808 0.22716 0.80854 0.77814 0.93065 0.75077 0.66561 0.93939 0.74382 1.22405 0.97371 1.01228 1.08431 0.91865 1.79411 1.79108 1.80335 0.22806 0.22810 0.22747 0.81320 0.77744 0.92922 0.77870 0.68699 0.96868 1.17447 0.81398 0.75965 0.47229 0.93366 0.83479 0.79108 -0.03553 0.18560 -0.08280 1.17440 0.81413 0.75576 0.43388 0.89263 0.80067 0.91047 -0.05438 0.22233 0.13862 1.17440 0.81395 0.71599 0.94813 0.84238 0.80681 0.94384 0.15018 0.11912 0.28019 1.17425 0.81415 0.72800 0.80859 0.83716 0.84413 0.99771 0.10202 0.10837 0.27566 0.50781 0.14215 0.51328 0.23006 0.50930 0.19661 0.50968 0.20736 -0.8835 -0.9073 1.9572 2.3312 -82.2415 -75.1340 -71.9794 4.8136 0.5127 1.3358 -5.7899 1.3176 4.4723 4.8136 0.5127 1.3358 -17.5239 -10.8284 24.2066 -12.2134 -15.6367 7.0585 -9.9703 -1.5245 6.5942 1.3574 -2336.5129 -471.9960 -350.2717 46.0261 -6.1609 26.5320 -7.5641 -4.7909 7.0453 -432.5709 -429.5595 -134.8570 -5.5296 -4.2014 17.4374 0 0 0 0 0 0 0 0 0 0 0 0 189.85479999999995 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/E:(7,8)/CRV:1.3,3.3/rA:12ClClClClC3C3CCHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s7;s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.438321 0.000000 3.459065 3.058517 0.000000 4.531331 5.791092 6.565842 0.000000 1.812941 2.795062 2.797885 3.842412 0.000000 2.778241 3.850915 3.833446 2.778658 1.360008 0.000000 2.808924 1.870836 1.874813 5.030995 1.493550 2.501857 0.000000 3.212676 5.114885 5.098808 1.908910 2.545543 1.491133 3.915734 0.000000 3.775523 2.415813 2.417632 5.057266 2.151858 2.626677 1.097001 4.117586 0.000000 3.776972 4.072165 4.047666 3.058318 2.103797 1.098098 2.680169 2.208999 2.333001 0.000000 2.711504 5.269407 5.255240 2.448950 2.736455 2.174959 4.225013 1.097343 4.676178 3.129476 0.000000 4.047175 5.987811 5.543655 2.422548 3.316605 2.164047 4.578940 1.099929 4.644475 2.552276 1.815105 0.000000 1.4961497 0.4517334 0.4290600 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= 115 115 115 115 115 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 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= 2628 NPrTT= 11804 LenC2= 2271 LenP2D= 7067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.88D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 114 114 114 114 114 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1994.36559768027 -1994.37180583534 -0.006208155073 -1994.41973498780 -0.047929152458 -1994.44894202067 -0.029207032871 -1994.47179075087 -0.022848730200 -1994.47288080062 -0.001090049745 -1994.47293611139 -0.000055310777 -1994.47293981332 -0.000003701926 -1994.47323215992 -0.000292346598 -1994.47323230510 -0.000000145183 -1994.47323226786 0.000000037239 -1994.47323234424 -0.000000076376 -1994.47323234566 -0.000000001425 -1994.47323234573 -0.000000000066 -1994.47323234572 0.000000000005 -1994.47323234573 -0.000000000010 -1994.47323235 16 1.989195083578e+03 -6.073954746333e+03 1.419324850688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47597165e-01 -3.56975857e-01 7.70021013e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 6 6 6 6 1 1 1 1 0.008145127 -0.013274190 -0.033555592 0.013057475 0.028640640 -0.021395547 0.024140172 -0.028850102 0.004886964 -0.031352033 0.034663296 -0.000404312 0.000009136 0.004609626 0.011274637 -0.000807126 0.002423944 0.011132507 -0.032986332 0.001247528 0.016577681 0.021182876 -0.028453044 0.003366386 -0.003803577 0.000397010 0.002404634 -0.001018817 0.003214140 0.005566971 0.006075781 -0.001124011 -0.004253016 -0.002642683 -0.003494837 0.004398686 0.034663296 0.016254227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1994.48845245923 -1994.48846680717 -0.000014347944 -1994.48846661742 0.000000189752 -1994.48846695585 -0.000000338435 -1994.48846698080 -0.000000024945 -1994.48846698397 -0.000000003171 -1994.48846698423 -0.000000000260 -1994.48846698422 0.000000000005 -1994.48846698423 -0.000000000004 -1994.48846698 9 1.988549576415e+03 -6.036473346426e+03 1.401018980563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 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 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 -100.733410 -100.720931 -100.720908 -100.702763 -10.046531 -10.011247 -9.983751 -9.965641 -9.212287 -9.199509 -9.199465 -9.181128 -7.038337 -7.025963 -7.025949 -7.024222 -7.023724 -7.011528 -7.011459 -7.010956 -7.010884 -7.007318 -6.993250 -6.992842 -0.858159 -0.809552 -0.786153 -0.760096 -0.730953 -0.668170 -0.598435 -0.533282 -0.486387 -0.457396 -0.427539 -0.417018 -0.407493 -0.386599 -0.374169 -0.337646 -0.302389 -0.295477 -0.284775 -0.279638 -0.276584 -0.272809 -0.266172 -0.255354 -0.112213 -0.082791 -0.037074 -0.033558 0.001716 0.074578 0.088567 0.111941 0.135248 0.158282 0.190799 0.231546 0.237753 0.253655 0.270075 0.288891 0.311354 0.336044 0.364784 0.374471 0.383113 0.399622 0.454358 0.502149 0.532618 0.577477 0.594385 0.612026 0.630270 0.644147 0.675861 0.680049 0.702945 0.709047 0.717753 0.737268 0.759929 0.769960 0.852980 0.881652 0.923251 0.928102 0.954143 1.023356 1.065243 1.153361 1.193020 1.279717 5.832126 5.837403 5.856527 5.860653 5.880941 5.886840 5.890870 5.893309 5.895092 5.903177 5.911692 5.931755 8.564298 8.628901 8.665437 8.811530 22.280792 22.494439 22.538608 22.655416 217.434962 217.502142 217.537896 217.715198 137.016844 137.017033 137.017030 137.017181 15.959290 15.956802 15.957628 15.955596 21.398302 21.398388 21.398416 21.398666 20.478901 20.478804 20.478887 20.497918 20.498018 20.497745 20.497824 20.498473 20.498543 20.479661 20.497828 20.498366 2.061310 2.483370 2.550075 3.167576 2.516781 2.322849 2.080520 1.642564 1.140075 1.643979 1.740910 1.557707 1.768657 1.913386 1.597100 1.961472 2.329738 2.363821 2.410771 2.388886 2.462505 2.338850 2.349133 2.090610 2.133503 2.784399 2.713225 2.436028 2.046213 1.212872 1.305456 1.319457 1.512384 1.451566 1.313570 1.318503 1.445217 1.379603 1.323664 1.487345 1.746510 2.327517 1.904281 1.624238 1.863469 1.754240 2.940399 3.112267 2.641934 3.172812 3.267538 3.219559 2.982685 3.160608 3.156294 2.992065 3.249291 3.261190 3.146775 3.192298 3.303852 3.038538 3.062692 3.025109 3.620743 3.296608 3.540907 3.269026 2.752661 2.652662 3.504554 2.938060 16.520874 16.546278 16.524862 16.544299 16.524467 16.527454 16.521641 16.544434 16.529480 16.572667 16.567903 16.518313 34.743711 34.757891 34.758329 34.869008 57.403017 57.401078 57.385579 57.393019 561.633301 561.699251 561.750945 561.958926 1.988549576415D+03 PT335.900S 2017-04-24T20:30:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl C C C C H H H H 0.010550 0.107525 0.102094 0.016780 0.152824 -0.088500 -0.795001 -0.690028 0.350046 0.256662 0.294090 0.282958 0.00000 -10.01125 -9.98375 -9.96564 -9.21229 -9.19951 -9.19947 -9.18113 -7.03834 -7.02596 -7.02595 -7.02422 -7.02372 -7.01153 -7.01146 -7.01096 -7.01088 -7.00732 -6.99325 -6.99284 -0.85816 -0.80955 -0.78615 -0.76010 -0.73095 -0.66817 -0.59843 -0.53328 -0.48639 -0.45740 -0.42754 -0.41702 -0.40749 -0.38660 -0.37417 -0.33765 -0.30239 -0.29548 -0.28478 -0.27964 -0.27658 -0.27281 -0.26617 -0.25535 -0.11221 -0.08279 -0.03707 -0.03356 0.00172 0.07458 0.08857 0.11194 0.13525 0.15828 0.19080 0.23155 0.23775 0.25366 0.27008 0.28889 0.31135 0.33604 0.36478 0.37447 0.38311 0.39962 0.45436 0.50215 0.53262 0.57748 0.59438 0.61203 0.63027 0.64415 0.67586 0.68005 0.70295 0.70905 0.71775 0.73727 0.75993 0.76996 0.85298 0.88165 0.92325 0.92810 0.95414 1.02336 1.06524 1.15336 1.19302 1.27972 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-0.04485 -0.99696 2.18223 -0.39784 -0.12504 -0.47656 -0.00650 -0.00867 0.00929 0.01237 -0.04203 -0.05997 0.17085 -0.02150 -0.00736 0.02367 -0.10795 0.09688 -0.05787 -0.01129 -0.02833 -0.09408 -0.07505 0.07735 -0.13529 0.01727 -0.01033 -0.00067 -0.00687 -0.02023 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97497 1.00980 1.09346 0.93567 1.80348 1.79931 1.78435 0.22688 0.22772 0.22875 0.93669 0.87802 0.68925 0.94652 0.89403 0.60815 0.74386 1.22398 0.97458 1.01172 1.09239 0.91711 1.79961 1.79019 1.79686 0.22765 0.22865 0.22792 0.88242 0.75989 0.84721 0.89659 0.70025 0.82528 0.74386 1.22398 0.97455 1.01179 1.09148 0.91776 1.79265 1.79108 1.80296 0.22840 0.22846 0.22746 0.79168 0.77243 0.92457 0.76632 0.70939 0.95597 0.74385 1.22402 0.97414 1.01243 1.08516 0.92806 1.79396 1.78991 1.80305 0.22859 0.22875 0.22784 0.80485 0.75540 0.92142 0.82095 0.71833 0.98433 1.17455 0.81400 0.75911 0.49803 0.92605 0.82053 0.77158 -0.04121 0.18691 -0.07443 1.17443 0.81415 0.75977 0.44066 0.88881 0.79412 0.90679 -0.06048 0.21704 0.11257 1.17459 0.81393 0.72096 0.94299 0.81167 0.76783 0.92416 0.13760 0.13388 0.25012 1.17441 0.81413 0.73130 0.81880 0.82189 0.79422 0.98894 0.11245 0.12945 0.25694 0.50564 0.16090 0.50837 0.23912 0.50576 0.20941 0.50624 0.21042 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl C C C C H H H H -0.004885 0.053841 0.045204 -0.045051 0.164876 -0.047866 -0.677731 -0.642543 0.333466 0.252511 0.284835 0.283344 0.00000 -4.08223927e-01 -4.55123127e-01 8.33939995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0376 -1.1568 2.1197 2.6283 -83.9788 -75.4400 -71.7852 5.2656 -0.1016 1.3696 -6.9108 1.6280 5.2828 5.2656 -0.1016 1.3696 -19.5384 -14.5951 28.7111 -13.5360 -18.8491 9.2213 -11.2358 -3.2888 7.9202 1.7445 -2403.9628 -512.4470 -380.3246 61.3262 -11.7269 38.3038 -6.5213 -8.2583 9.9854 -447.1023 -444.5518 -146.9816 -7.3820 -5.1709 21.3554 0 -1994.488467 3.546E-9 5.466E-5 -5.1379899,1.2103803,3.9276096,3.9148162,-0.0755572,1.0183003 C01 [X(C4H4Cl4)] -0.4082239 -0.4551231 0.83394 @ 0.000020587 -0.000010737 -0.000098499 0.000039696 0.000057533 -0.000055614 0.000059203 -0.000049982 -0.000007263 0.000065081 -0.000103585 0.000008918 -0.000025720 0.000009885 0.000072519 0.000046572 0.000005477 0.000075167 -0.000132922 -0.000014220 0.000039109 -0.000143357 0.000105431 -0.000035471 0.000018106 0.000004064 -0.000004282 0.000023202 -0.000001021 -0.000004921 0.000026092 -0.000008731 -0.000006406 0.000003460 0.000005886 0.000016743 189.85479999999995 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/E:(7,8)/CRV:1.3,3.3/rA:12ClClClClC3C3CCHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s7;s6;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000019146 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 189.85479999999995 0 1 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/E:(7,8)/CRV:1.3,3.3/rA:12ClClClClC3C3CCHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s7;s6;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25421.inp" -scrdir="/scratch/" chk=000019146-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 000019146 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 (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| 0.000135 0.000055 0.034767 0.009842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.985625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.4163176605 120 256 120 48 48 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 0 189.85479999999995 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/E:(7,8)/CRV:1.3,3.3/rA:12ClClClClC3C3CCHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s7;s6;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.438320 0.000000 3.459066 3.058516 0.000000 4.531332 5.791092 6.565842 0.000000 1.812942 2.795061 2.797886 3.842412 0.000000 2.778241 3.850914 3.833446 2.778658 1.360008 0.000000 2.808924 1.870835 1.874813 5.030995 1.493549 2.501857 0.000000 3.212676 5.114885 5.098809 1.908911 2.545543 1.491134 3.915734 0.000000 3.775524 2.415812 2.417632 5.057266 2.151858 2.626677 1.097000 4.117586 0.000000 3.776972 4.072164 4.047666 3.058318 2.103797 1.098098 2.680169 2.208999 2.333002 0.000000 2.711504 5.269407 5.255241 2.448951 2.736455 2.174960 4.225013 1.097344 4.676178 3.129476 0.000000 4.047175 5.987810 5.543655 2.422548 3.316605 2.164047 4.578940 1.099929 4.644476 2.552276 1.815105 0.000000 C4H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 189.85479999999995 AuxInfo=1/0/N:6,8,5,7,4,1,2,3/E:(7,8)/CRV:1.3,3.3/rA:12ClClClClC3C3CCHHHH/rB:;;;s1;s5;s2s3s5;s4s6;s7;s6;s8;s8;/rC:;;;;;;;;;;;; 1.4961499 0.4517333 0.4290600 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= 2628 NPrTT= 11804 LenC2= 2271 LenP2D= 7067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.88D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 114 114 114 114 114 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1994.38859917315 -1994.38500199793 0.003597175217 -1994.43002609017 -0.045024092245 -1994.46862507394 -0.038598983765 -1994.48659514584 -0.017970071896 -1994.48822917170 -0.001634025869 -1994.48834313522 -0.000113963514 -1994.48834850160 -0.000005366382 -1994.48834898155 -0.000000479953 -1994.48846580899 -0.000116827433 -1994.48846595836 -0.000000149372 -1994.48846593895 0.000000019410 -1994.48846596702 -0.000000028075 -1994.48846596725 -0.000000000223 -1994.48846596730 -0.000000000055 -1994.48846596731 -0.000000000013 -1994.48846596732 -0.000000000005 -1994.48846597 17 1.988549562142e+03 -6.036473327734e+03 1.401018981965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365150. IVT= 63406 IEndB= 63406 NGot= 939524096 MDV= 913103261 LenX= 913103261 LenY= 913088420 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= 7260 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27320038. 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= 7260 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= 8.86D-15 2.56D-09 XBig12= 2.32D+02 1.18D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.86D-15 2.56D-09 XBig12= 4.65D+01 2.03D+00. 36 vectors produced by pass 2 Test12= 8.86D-15 2.56D-09 XBig12= 1.69D-01 5.04D-02. 36 vectors produced by pass 3 Test12= 8.86D-15 2.56D-09 XBig12= 5.12D-04 2.67D-03. 33 vectors produced by pass 4 Test12= 8.86D-15 2.56D-09 XBig12= 2.19D-07 5.58D-05. 4 vectors produced by pass 5 Test12= 8.86D-15 2.56D-09 XBig12= 3.17D-11 6.13D-07. 1 vectors produced by pass 6 Test12= 8.86D-15 2.56D-09 XBig12= 4.20D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 182 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.341 7.605 71.754 -7.497 2.256 66.150 198.217 25.753 129.382 -27.944 7.022 122.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.800S 2017-04-24T20:31:42.000+02:00 -100.73340 -100.72094 -100.72091 -100.70276 -10.04654 -10.01124 -9.98375 -9.96564 -9.21228 -9.19951 -9.19947 -9.18113 -7.03833 -7.02597 -7.02596 -7.02421 -7.02372 -7.01153 -7.01146 -7.01096 -7.01089 -7.00732 -6.99325 -6.99284 -0.85816 -0.80955 -0.78615 -0.76010 -0.73095 -0.66817 -0.59843 -0.53328 -0.48639 -0.45740 -0.42754 -0.41702 -0.40749 -0.38660 -0.37417 -0.33764 -0.30239 -0.29548 -0.28478 -0.27964 -0.27659 -0.27281 -0.26617 -0.25535 -0.11221 -0.08279 -0.03707 -0.03356 0.00171 0.07458 0.08856 0.11194 0.13524 0.15828 0.19079 0.23152 0.23771 0.25365 0.27009 0.28887 0.31137 0.33604 0.36475 0.37452 0.38312 0.39961 0.45436 0.50215 0.53261 0.57747 0.59438 0.61202 0.63026 0.64415 0.67586 0.68006 0.70295 0.70909 0.71774 0.73729 0.75993 0.76996 0.85299 0.88165 0.92324 0.92809 0.95415 1.02335 1.06524 1.15335 1.19300 1.27972 5.83212 5.83740 5.85654 5.86064 5.88092 5.88684 5.89084 5.89330 5.89511 5.90319 5.91169 5.93175 8.56430 8.62890 8.66543 8.81153 22.28079 22.49444 22.53861 22.65542 217.43496 217.50214 217.53789 217.71521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl C C C C H H H H -0.004886 0.053863 0.045220 -0.045050 0.164877 -0.047842 -0.677776 -0.642566 0.333479 0.252495 0.284835 0.283351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl Cl C C C C -0.004886 0.053863 0.045220 -0.045050 0.164877 0.204654 -0.344298 -0.074379 0.00000 3.74463558e-01 -4.31345463e-01 -8.61904982e-01 1.15341444e+02 7.60517047e+00 7.17539752e+01 -7.49705220e+00 2.25607390e+00 6.61502831e+01 -0.0030 -0.0027 -0.0026 1.6415 5.9655 8.1087 35.9153 55.3808 84.1141 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 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 35.8691 55.3419 84.1023 149.4859 165.0675 206.9184 237.2977 323.9370 403.1810 517.6603 531.0277 579.1057 644.4342 676.4509 707.4364 866.7241 909.1436 1081.0322 1114.4689 1180.3241 1183.4642 1217.3254 1250.4951 1321.5726 1450.4532 1649.3460 3069.3208 3122.6174 3133.8907 3162.4120 15.8222 8.7404 13.2528 12.7086 25.0407 4.1641 9.3565 8.5317 4.9820 8.0982 5.2528 7.0633 4.4120 7.8373 6.0105 1.3741 1.6105 1.8472 2.8393 1.0672 2.0552 1.2259 1.1432 1.2372 1.1113 7.9242 1.0582 1.0904 1.0884 1.1088 0.0120 0.0158 0.0552 0.1673 0.4020 0.1050 0.3104 0.5275 0.4771 1.2786 0.8727 1.3956 1.0796 2.1129 1.7723 0.6082 0.7843 1.2719 2.0778 0.8760 1.6960 1.0703 1.0532 1.2731 1.3775 12.7008 5.8737 6.2641 6.2983 6.5332 1.5391 2.2527 1.3924 0.9904 0.2485 0.9456 3.6000 0.9276 28.0008 11.6662 26.3644 26.7549 13.9109 191.3638 28.0175 12.2826 12.1113 12.2418 73.1483 8.3090 19.7043 26.5398 11.6226 16.3515 9.3892 14.6710 9.7388 3.7432 1.3473 3.3975 17 17 17 17 6 6 6 6 1 1 1 1 0.09 -0.13 -0.15 0.27 0.11 -0.16 -0.16 0.00 0.26 -0.20 0.15 0.28 0.01 -0.13 -0.15 -0.01 -0.09 -0.18 -0.01 -0.11 -0.08 0.02 -0.01 -0.19 -0.09 -0.24 -0.15 -0.05 -0.06 -0.17 0.00 -0.24 -0.31 0.20 0.24 -0.31 0.17 0.23 0.00 -0.13 -0.05 0.07 0.07 -0.06 -0.02 -0.06 -0.15 0.18 0.02 0.11 -0.07 -0.05 0.01 -0.19 -0.03 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