Gaussian 09 GINC-KIMIK2154 CBGUSER 000006565 EM64L-G09RevD.01 14-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 106.9381 0 1 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:9ClClCC3C3HHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32411.inp" -scrdir="/scratch/" chk=000006565.chk nprocshared=12 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 000006565 1 2 3 4 5 6 7 8 9 35 35 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 5 5 3 4 4 6 7 5 8 9 1.7781 1.7321 1.4939 1.0947 1.0946 1.3384 1.0851 1.085 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 1 1 1 4 4 6 2 2 3 4 4 8 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 3 5 5 8 9 9 110.7647 107.9877 107.2992 110.8285 111.9559 107.8326 116.0889 119.8252 124.038 121.7428 121.0403 117.2168 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 1 1 6 6 7 7 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 5 2 5 2 5 8 9 8 9 63.0392 -119.4903 -56.8023 120.6681 -177.2423 0.2281 -1.3566 178.729 -178.7379 1.3477 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 40 100 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 9 9 9 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= 1081 NPrTT= 4966 LenC2= 1028 LenP2D= 3568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.01786 0.02816 0.03096 0.06434 0.07326 0.15178 0.15563 0.16007 0.16206 0.18622 0.21048 0.25039 0.27632 0.28610 0.34080 0.34355 0.34930 0.35387 0.36809 0.59925 RFO step: Lambda=-3.23991151D-07. 1 2 3 0.00180424 0.00000154 0.00000000 0.00000150 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.59695 3.46035 2.81960 2.07683 2.07780 2.55538 2.06497 2.07039 1.95138 1.82044 1.83803 1.96693 1.93915 1.94057 1.99517 2.08736 2.20053 2.13501 2.09187 2.05629 1.25316 -1.90553 -0.79087 2.33363 -2.98204 0.14246 0.00888 -3.12628 -3.11480 0.03323 0.00006 -0.00022 0.00014 0.00004 0.00002 0.00013 0.00005 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00005 0.00013 -0.00017 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00007 -0.00071 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00036 0.00020 0.00005 0.00008 0.00026 -0.00025 0.00005 0.00005 -0.00009 -0.00012 0.00019 -0.00007 0.00067 0.00160 0.00060 0.00154 0.00066 0.00160 -0.00037 0.00025 -0.00135 -0.00074 0.00010 -0.00068 0.00038 0.00008 0.00001 0.00018 0.00010 0.00000 0.00000 0.00004 0.00024 0.00012 -0.00023 -0.00015 0.00018 0.00047 -0.00067 0.00002 0.00004 -0.00006 0.00255 0.00128 0.00242 0.00115 0.00271 0.00144 -0.00013 -0.00206 0.00120 -0.00073 0.00002 -0.00139 0.00036 0.00008 0.00002 0.00020 0.00011 -0.00003 -0.00036 0.00024 0.00029 0.00020 0.00003 -0.00039 0.00024 0.00052 -0.00076 -0.00010 0.00023 -0.00013 0.00322 0.00288 0.00302 0.00269 0.00337 0.00304 -0.00050 -0.00181 -0.00014 -0.00146 3.59698 3.45896 2.81996 2.07691 2.07782 2.55557 2.06508 2.07036 1.95102 1.82068 1.83832 1.96712 1.93918 1.94018 1.99541 2.08788 2.19977 2.13491 2.09210 2.05616 1.25638 -1.90264 -0.78785 2.33631 -2.97867 0.14550 0.00838 -3.12809 -3.11494 0.03177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000070 0.004679 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.932906e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 5 5 3 4 4 6 7 5 8 9 1.9034 1.8311 1.4921 1.099 1.0995 1.3522 1.0927 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 4 4 6 2 2 3 4 4 8 3 3 3 3 3 3 4 4 4 5 5 5 4 6 7 6 7 7 3 5 5 8 9 9 111.806 104.3033 105.3112 112.6967 111.1051 111.1866 114.3149 119.597 126.0811 122.3272 119.8551 117.8167 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 6 6 7 7 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 2 5 2 5 2 5 8 9 8 71.8008 -109.1787 -45.3135 133.707 -170.8582 8.1623 0.5088 -179.1227 -178.4647 -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 0 106.9381 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1.23213 5.85025 5.87423 5.88407 5.89828 5.90820 5.93240 8.64352 8.78768 22.31662 22.56193 22.65908 217.52486 217.68960 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 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 -100.71433 -100.69731 -9.97736 -9.96835 -9.91753 -9.19532 -9.17795 -7.02069 -7.00733 -7.00655 -7.00385 -6.98962 -6.98932 -0.84262 -0.79153 -0.70162 -0.62962 -0.51397 -0.45352 -0.44089 -0.41392 -0.38026 -0.35900 -0.32796 -0.28050 -0.26288 -0.25831 -0.23708 -0.05919 0.00719 0.02207 0.10575 0.10915 0.12596 0.16191 0.20071 0.22961 0.23871 0.25986 0.31054 0.32487 0.34792 0.36319 0.38749 0.46744 0.53485 0.54633 0.62122 0.64631 0.66730 0.69958 0.71637 0.75243 0.80698 0.88054 0.90793 0.99496 1.05916 1.16218 1.17818 1.23213 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-0.00013 0.00185 0.02039 0.00537 0.02534 0.00209 0.00798 0.00393 0.00111 -0.00012 0.00006 -0.00053 0.00212 0.00120 -0.00330 0.00165 -0.00058 -0.00002 0.00133 0.00044 -0.00051 -0.00014 -0.00423 -0.02093 -0.00665 0.04232 -0.05925 -0.00642 -0.07405 0.01913 -0.04314 -0.13712 -0.01759 0.07173 0.01122 0.00714 -0.01550 0.01184 0.07408 -0.14527 0.06253 -0.96623 -0.01628 -0.23612 1.31411 0.70210 -0.83188 1.77671 -0.43983 -0.56972 -0.26979 -0.48473 -0.46233 2.36172 -1.10050 -0.10130 -0.14316 -1.01980 -1.16704 -1.10194 -0.05109 0.07071 0.05177 -0.54918 -0.78486 -1.14978 -0.54786 -2.17626 -0.12790 -3.14579 -0.07096 0.04399 0.16226 -0.03821 -0.00820 -0.04948 -0.07156 0.25747 -0.04220 -0.06689 -0.08154 -0.01617 0.05414 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74382 1.22405 0.97370 1.01235 1.08358 0.91889 1.79176 1.80075 1.79603 0.22833 0.22759 0.22779 0.78262 0.89716 0.83929 0.73064 0.90763 0.79599 0.74382 1.22404 0.97422 1.01062 1.08754 0.93265 1.80270 1.78378 1.80229 0.22695 0.22821 0.22744 0.92727 0.68948 0.91673 0.92647 0.53711 0.95443 1.17428 0.81415 0.72832 0.81491 0.81190 0.95526 0.90549 0.06865 0.25236 0.17326 1.17448 0.81409 0.77144 0.41512 0.91695 0.80184 0.84435 -0.00358 -0.11837 0.21494 1.17439 0.81427 0.75457 0.55256 0.92015 0.93587 0.78012 0.18797 0.18327 0.24462 0.50886 0.20362 0.51076 0.21078 0.51182 0.23576 0.51387 0.24917 1.1315 -2.0799 1.1004 2.6110 -45.3758 -42.0261 -43.5064 -0.5467 -2.5031 -0.4094 -1.7397 1.6100 0.1297 -0.5467 -2.5031 -0.4094 34.6397 -32.2978 8.6124 8.2745 -10.5896 -1.0694 5.0538 -8.0542 1.9333 1.9813 -568.8227 -274.1091 -86.1172 -25.5018 -15.3664 -17.5245 -0.8522 -12.3875 -1.0489 -143.2892 -107.5519 -66.4880 -0.4326 -5.4070 -6.2416 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:9ClClCC3C3HHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;/rC:;;;;;;;;; 0.000000 3.575807 0.000000 1.903425 2.798087 0.000000 2.821214 1.831138 1.492068 0.000000 3.815684 2.761804 2.536009 1.352248 0.000000 2.421668 2.926161 1.099011 2.167841 3.333362 0.000000 2.436652 3.767849 1.099526 2.148651 2.689429 1.813897 0.000000 4.704068 2.918673 3.529710 2.145461 1.092736 4.234044 3.776429 0.000000 4.040751 3.783511 2.788345 2.122252 1.095604 3.677478 2.490265 1.873969 0.000000 4.5349725 1.8646603 1.4500398 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1081 NPrTT= 4966 LenC2= 1026 LenP2D= 3526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1036.35170455952 -1036.36724928922 -0.015544729706 -1036.45295734876 -0.085708059533 -1036.45017269630 0.002784652454 -1036.46688194232 -0.016709246015 -1036.46961462277 -0.002732680454 -1036.46963036395 -0.000015741177 -1036.46963138780 -0.000001023855 -1036.46976537157 -0.000133983769 -1036.46976545973 -0.000000088154 -1036.46976541065 0.000000049080 -1036.46976547005 -0.000000059407 -1036.46976547051 -0.000000000456 -1036.46976547054 -0.000000000037 -1036.46976547055 -0.000000000006 -1036.46976547 15 1.033697489367e+03 -2.981744552643e+03 6.493489018886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782360. IVT= 36328 IEndB= 36328 NGot= 2818572288 MDV= 2814684261 LenX= 2814684261 LenY= 2814678344 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45153477e-01 -8.18296179e-01 4.32942352e-01 1 2 3 4 5 6 7 8 9 17 17 6 6 6 1 1 1 1 -0.035472067 0.014907444 -0.023135772 0.005665723 0.041157152 -0.000215661 0.021620966 -0.011345082 0.020324644 -0.006827157 -0.030905864 0.006319559 0.008932003 -0.008556104 -0.004429009 -0.001478952 0.003657319 0.004233768 0.004059547 -0.003994122 -0.001136624 0.005646733 0.001284080 -0.001492564 -0.002146797 -0.006204823 -0.000468341 0.041157152 0.015045260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.47903193252 -1036.47905220691 -0.000020274395 -1036.47905033942 0.000001867498 -1036.47905267455 -0.000002335136 -1036.47905271360 -0.000000039045 -1036.47905272143 -0.000000007834 -1036.47905272156 -0.000000000125 -1036.47905272157 -0.000000000011 -1036.47905272157 0.000000000000 -1036.47905272 9 1.033286335997e+03 -2.961955870893e+03 6.397751162827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782360. IVT= 36328 IEndB= 36328 NGot= 2818572288 MDV= 2814684261 LenX= 2814684261 LenY= 2814678344 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= 2775 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 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 -100.711273 -100.693581 -9.990490 -9.979480 -9.932100 -9.190251 -9.172019 -7.016056 -7.002400 -7.001857 -6.998292 -6.984011 -6.983741 -0.816879 -0.763836 -0.705185 -0.638345 -0.513898 -0.455409 -0.437062 -0.401056 -0.378083 -0.357401 -0.314979 -0.277325 -0.260454 -0.257903 -0.243722 -0.085053 -0.029210 -0.005750 0.097011 0.102802 0.116681 0.162994 0.191924 0.223290 0.237602 0.253857 0.306728 0.323029 0.347721 0.362802 0.382918 0.471342 0.522128 0.526858 0.625399 0.657290 0.668902 0.707151 0.715495 0.736442 0.798113 0.866899 0.894823 0.982702 1.065412 1.133324 1.163467 1.210024 5.858022 5.880613 5.889744 5.900400 5.907136 5.928113 8.623519 8.735423 22.299235 22.550226 22.638423 217.494162 217.625438 137.016933 137.017172 15.958182 15.957541 15.955909 21.398028 21.398564 20.479020 20.497414 20.497699 20.479429 20.497919 20.498262 2.151156 2.768228 2.352016 1.967268 1.660037 1.264600 1.205270 1.428758 1.682323 1.712294 1.868526 2.389782 2.377048 2.301055 1.862737 1.915094 2.563269 2.077562 1.147835 1.126213 1.241682 1.400070 0.907762 1.509250 1.333111 1.060232 1.508533 1.411913 1.251827 2.334611 1.762525 2.227190 3.383940 2.527782 3.127050 2.928136 3.198884 3.123899 3.279205 3.240814 2.863073 3.096580 3.094950 3.576146 2.642234 3.155460 2.612195 2.882815 16.526154 16.533520 16.557681 16.519793 16.533023 16.557396 34.748447 34.816775 57.399618 57.391901 57.396233 561.673714 561.837141 1.033286335997D+03 PT180.800S 2017-04-14T12:00:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H 0.018009 0.004268 -0.698573 0.168737 -0.547796 0.287518 0.278453 0.252424 0.236960 0.00000 -9.19025 -9.17202 -7.01606 -7.00240 -7.00186 -6.99829 -6.98401 -6.98374 -0.81688 -0.76384 -0.70518 -0.63835 -0.51390 -0.45541 -0.43706 -0.40106 -0.37808 -0.35740 -0.31498 -0.27733 -0.26045 -0.25790 -0.24372 -0.08505 -0.02921 -0.00575 0.09701 0.10280 0.11668 0.16299 0.19192 0.22329 0.23760 0.25386 0.30673 0.32303 0.34772 0.36280 0.38292 0.47134 0.52213 0.52686 0.62540 0.65729 0.66890 0.70715 0.71550 0.73644 0.79811 0.86690 0.89482 0.98270 1.06541 1.13332 1.16347 1.21002 5.85802 5.88061 5.88974 5.90040 5.90714 5.92811 8.62352 8.73542 22.29923 22.55023 22.63842 217.49416 217.62544 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 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 -100.71127 -100.69358 -9.99049 -9.97948 -9.93210 -9.19025 -9.17202 -7.01606 -7.00240 -7.00186 -6.99829 -6.98401 -6.98374 -0.81688 -0.76384 -0.70518 -0.63835 -0.51390 -0.45541 -0.43706 -0.40106 -0.37808 -0.35740 -0.31498 -0.27733 -0.26045 -0.25790 -0.24372 -0.08505 -0.02921 -0.00575 0.09701 0.10280 0.11668 0.16299 0.19192 0.22329 0.23760 0.25386 0.30673 0.32303 0.34772 0.36280 0.38292 0.47134 0.52213 0.52686 0.62540 0.65729 0.66890 0.70715 0.71550 0.73644 0.79811 0.86690 0.89482 0.98270 1.06541 1.13332 1.16347 1.21002 5.85802 5.88061 5.88974 5.90040 5.90714 5.92811 8.62352 8.73542 22.29923 22.55023 22.63842 217.49416 217.62544 0.00000 0.39718 0.00000 0.00000 0.00000 0.00002 -0.11685 0.00000 0.00000 0.00000 0.00119 -0.00005 -0.00002 0.01036 0.02612 0.01349 0.01791 0.00445 -0.00171 -0.00080 0.00619 -0.00602 0.00099 -0.00108 0.00040 0.00014 0.00025 0.00045 -0.00625 -0.00113 -0.00665 0.00205 -0.00353 -0.00162 0.00030 -0.00103 0.00113 0.00178 -0.00050 -0.00149 -0.00081 -0.00106 0.00129 -0.00594 0.00456 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-0.22063 -1.11252 0.49666 0.15970 1.97258 -0.15130 0.28463 -0.40649 -0.71635 -0.33855 -1.28999 0.60380 0.35542 0.41630 0.41118 0.54905 0.22677 -0.13620 0.21328 -0.41537 -0.01707 -0.46684 -0.43744 1.19742 -0.43712 1.05912 -0.77504 2.44839 -0.31084 -0.33913 0.34117 -0.10574 -0.05298 0.05682 0.17557 0.00954 -0.08556 -0.02478 -0.05086 -0.10706 -0.13518 -0.02569 -0.00305 -0.01097 -0.00001 -0.00001 -0.00015 -0.00028 -0.00028 -0.00040 -0.00032 0.00007 0.00002 0.00008 -0.00007 -0.00003 -0.00011 0.04043 0.04793 -0.03333 -0.09904 -0.11650 -0.10036 0.14870 -0.05860 -0.14640 -0.07152 -0.03484 -0.04465 0.04053 0.08148 -0.01931 0.00492 0.06806 -0.02510 -0.02907 0.07470 -0.07010 -0.05390 -0.09996 0.11144 -0.02384 0.10745 0.01332 0.01580 0.01485 -0.00684 -0.02545 0.11189 0.07380 0.13645 0.10050 0.04276 0.04728 0.00211 0.05327 0.08794 0.04106 0.50288 -0.27704 0.34047 0.85897 0.05126 0.80010 -0.66432 -0.01326 0.01078 -0.00277 0.01190 0.00340 -0.00297 0.02863 0.03032 0.01758 0.00778 0.00838 0.00538 0.00581 0.00001 -0.00001 -0.00031 0.00361 0.00152 0.00029 -0.00017 -0.00048 0.00000 -0.00112 0.00040 0.00021 0.00200 -0.01582 -0.00934 0.01169 -0.02561 -0.06512 -0.04638 0.04649 -0.01963 -0.12165 -0.06617 -0.04534 -0.07805 0.04282 0.16526 -0.02080 0.00172 0.14174 -0.16274 -1.19628 0.47839 -0.62709 -0.95014 -1.43139 0.92147 0.02112 1.13157 0.51350 0.56940 -1.18845 0.34196 -0.49727 0.44426 -0.51408 0.37955 -0.06521 -0.66081 0.23974 -0.16372 0.59893 0.50477 1.16617 -0.82659 1.06125 -0.79218 -1.98393 0.68459 -1.48639 0.58152 0.11433 -0.08729 -0.01128 -0.18070 -0.05463 0.00393 0.00202 -0.01868 -0.08704 -0.11645 -0.09956 0.00216 -0.00265 -0.00002 -0.00001 -0.00037 -0.00009 -0.00040 -0.00060 -0.00016 0.00014 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.02634 -0.01251 -0.06533 0.08735 -0.11384 0.15012 -0.01242 -0.12359 -0.11505 0.15485 0.00147 -0.01708 -0.02316 0.00635 -0.00385 -0.01187 -0.06983 -0.01012 -0.07958 -0.00203 0.07113 -0.05998 0.10598 0.00496 -0.01496 -0.08736 0.10360 0.10218 0.08927 -0.09068 -0.00590 0.04247 -0.06095 0.19113 0.06619 0.06914 0.03176 -0.00142 0.05875 -0.03869 0.03510 0.38443 0.18507 0.39467 0.18503 0.08766 -1.23229 -0.64307 -0.00678 0.00932 -0.01819 -0.00042 -0.00708 -0.00287 0.01732 0.04672 0.02835 -0.00982 0.00328 0.00292 0.00885 0.00018 -0.00002 0.00111 -0.00075 0.00271 0.00519 -0.00041 -0.00019 -0.00002 -0.00067 -0.00015 0.00039 0.00056 0.00816 0.01055 -0.02132 0.00804 -0.06038 0.04392 -0.02207 -0.07828 -0.08685 0.11063 0.00363 -0.00725 -0.02536 0.03087 0.00007 -0.03280 -0.13001 -0.05780 -1.00792 -0.28287 0.27152 -0.79390 1.04225 0.65793 0.03853 -1.22454 0.82036 1.05340 0.36906 -0.44926 0.31717 -2.18586 -0.03512 1.52186 0.38805 1.20940 0.34186 0.78325 0.41305 0.50603 0.96846 -0.51432 -0.89867 -0.12005 -0.35915 0.15702 2.80251 2.62660 0.05274 -0.06487 -0.04614 -0.04163 0.02199 0.03399 -0.00903 -0.36915 -0.09192 0.09712 -0.03223 0.00098 -0.07659 0.00000 -0.00001 -0.00027 -0.00028 -0.00034 -0.00013 -0.00021 0.00007 0.00000 -0.00005 -0.00004 0.00004 -0.00002 0.02597 -0.00346 -0.07923 0.07121 -0.12909 -0.06011 -0.18160 0.03960 0.01781 -0.18206 0.00120 0.04380 0.00843 -0.00103 0.00162 0.00546 0.08711 0.00236 -0.04064 -0.08826 -0.03444 0.01005 0.13097 -0.06336 -0.00665 0.13118 -0.01590 -0.00837 0.07505 -0.08402 -0.00444 0.14054 -0.07471 0.08631 -0.00334 0.00431 0.02089 -0.12366 0.04933 -0.04248 -0.01451 0.39137 0.24538 0.28125 0.20230 1.08593 0.00849 0.91274 0.00010 -0.00408 -0.01483 0.00396 0.00046 0.00030 0.01669 0.00904 0.02455 0.00199 0.00767 0.00321 0.00169 -0.00010 0.00006 -0.00056 0.00204 0.00120 -0.00287 0.00169 -0.00050 -0.00006 0.00122 0.00052 -0.00047 -0.00005 -0.00831 -0.02062 -0.00823 0.04274 -0.06885 -0.01345 -0.08232 0.03425 0.00032 -0.14458 -0.01575 0.06564 0.00409 0.00417 -0.01488 0.01279 0.12709 -0.06528 -0.94030 -0.38310 -0.18942 -0.10418 1.24099 -1.13274 -0.14096 1.73834 -0.28261 -0.41283 0.26144 -0.19147 -0.35373 2.33818 -0.19532 -1.08619 -0.39553 -1.38277 -0.29628 -0.95202 -0.33298 -0.14820 -0.08976 -0.73419 -0.80315 -1.10888 -0.37884 -1.78617 -0.72401 -3.20075 -0.02838 0.08069 0.15185 -0.00578 0.00276 -0.05441 -0.09544 0.21738 -0.04279 -0.06474 -0.08396 -0.02087 0.04591 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74384 1.22402 0.97410 1.01249 1.08433 0.92796 1.79071 1.80161 1.79469 0.22892 0.22790 0.22839 0.76272 0.90359 0.81618 0.75996 0.95146 0.81100 0.74384 1.22401 0.97448 1.01100 1.08798 0.93697 1.80241 1.78256 1.80241 0.22730 0.22887 0.22774 0.91952 0.66658 0.91464 0.94654 0.57522 0.97308 1.17442 0.81414 0.73082 0.82657 0.78882 0.95687 0.85988 0.07647 0.25032 0.17336 1.17461 0.81408 0.77019 0.44919 0.89952 0.76021 0.84008 -0.03145 -0.08789 0.20385 1.17443 0.81428 0.75734 0.56761 0.91906 0.92876 0.76769 0.18922 0.16805 0.23440 0.50533 0.20317 0.50744 0.22191 0.50689 0.23645 0.50788 0.25699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H -0.043874 -0.045163 -0.651656 0.207600 -0.520838 0.291499 0.270642 0.256661 0.235130 0.00000 5.58052886e-01 -9.28248962e-01 4.54710658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4184 -2.3594 1.1558 2.9857 -45.7136 -42.0959 -43.4893 -1.2792 -3.1566 -0.2494 -1.9473 1.6704 0.2770 -1.2792 -3.1566 -0.2494 36.5510 -31.2529 7.4287 8.6626 -10.0179 -1.6508 4.8911 -7.6845 1.4617 2.1944 -604.2173 -289.3954 -99.0661 -40.1125 -28.6851 -30.8102 -9.4163 -25.1083 -10.4857 -153.4254 -114.3170 -71.0510 -2.8169 -10.6603 -11.1818 0 -1036.4790527 3.565E-9 1.175E-4 -1.4478038,1.2418786,0.2059252,-0.9510754,-2.3468887,-0.1854511 C01 [X(C3H4Cl2)] 0.5580529 -0.928249 0.4547107 @ -0.000036738 0.000030889 -0.000037711 -0.000045910 -0.000212687 0.000047802 -0.000108140 -0.000098551 -0.000009338 0.000170303 0.000472123 -0.000015473 -0.000071896 -0.000167981 -0.000063655 -0.000007974 0.000000578 0.000042609 0.000039955 -0.000017640 0.000039115 0.000044160 0.000008013 -0.000014025 0.000016241 -0.000014745 0.000010678 106.9381 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:9ClClCC3C3HHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000006565 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H4Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.9381 0 1 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:9ClClCC3C3HHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2826.inp" -scrdir="/scratch/" chk=000006565-Freq.chk nprocshared=8 mem=31GB #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 000006565 1 2 3 4 5 6 7 8 9 35 35 12 12 12 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.000491 0.000123 0.013180 0.005248 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.569755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 252.4153782874 74 160 74 28 28 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:9ClClCC3C3HHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;/rC:;;;;;;;;; 0.000000 3.575808 0.000000 1.903425 2.798086 0.000000 2.821214 1.831138 1.492068 0.000000 3.815684 2.761804 2.536009 1.352248 0.000000 2.421669 2.926161 1.099011 2.167841 3.333362 0.000000 2.436653 3.767850 1.099527 2.148651 2.689429 1.813898 0.000000 4.704068 2.918673 3.529709 2.145460 1.092736 4.234043 3.776429 0.000000 4.040750 3.783510 2.788345 2.122252 1.095603 3.677478 2.490265 1.873968 0.000000 C3H4Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:5,3,4,1,2/CRV:1.3,3.3/rA:9ClClCC3C3HHHH/rB:;s1;s2s3;s4;s3;s3;s5;s5;/rC:;;;;;;;;; 4.5349743 1.8646600 1.4500398 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= 1081 NPrTT= 4966 LenC2= 1026 LenP2D= 3526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1036.37374653010 -1036.38064924281 -0.006902712707 -1036.46379657820 -0.083147335393 -1036.46098611547 0.002810462732 -1036.47421203547 -0.013225919994 -1036.47902589375 -0.004813858282 -1036.47903673281 -0.000010839057 -1036.47903866014 -0.000001927338 -1036.47907482958 -0.000036169438 -1036.47907489451 -0.000000064927 -1036.47907485592 0.000000038589 -1036.47907490191 -0.000000045988 -1036.47907490224 -0.000000000336 -1036.47907490230 -0.000000000055 -1036.47907490230 0.000000000002 -1036.47907490 15 1.033286256028e+03 -2.961955714789e+03 6.397750055715e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782184. IVT= 36152 IEndB= 36152 NGot= 4160749568 MDV= 4156861717 LenX= 4156861717 LenY= 4156855800 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= 2775 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 4160749400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747259. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.29D-15 3.33D-09 XBig12= 9.61D+01 5.31D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.29D-15 3.33D-09 XBig12= 1.23D+01 9.09D-01. 27 vectors produced by pass 2 Test12= 4.29D-15 3.33D-09 XBig12= 1.57D-01 8.40D-02. 27 vectors produced by pass 3 Test12= 4.29D-15 3.33D-09 XBig12= 1.21D-04 2.10D-03. 18 vectors produced by pass 4 Test12= 4.29D-15 3.33D-09 XBig12= 1.56D-08 2.36D-05. 3 vectors produced by pass 5 Test12= 4.29D-15 3.33D-09 XBig12= 1.11D-12 1.59D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 129 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.878 -6.647 60.193 1.524 -1.304 31.911 92.737 -20.306 118.641 1.018 -4.392 50.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT71.600S 2017-04-14T12:01:10.000+02:00 -100.71128 -100.69358 -9.99049 -9.97948 -9.93210 -9.19026 -9.17202 -7.01606 -7.00241 -7.00186 -6.99829 -6.98401 -6.98374 -0.81688 -0.76384 -0.70519 -0.63834 -0.51390 -0.45541 -0.43706 -0.40106 -0.37808 -0.35740 -0.31498 -0.27733 -0.26046 -0.25790 -0.24373 -0.08505 -0.02921 -0.00575 0.09701 0.10281 0.11668 0.16299 0.19193 0.22329 0.23760 0.25383 0.30671 0.32305 0.34772 0.36279 0.38291 0.47132 0.52213 0.52686 0.62541 0.65727 0.66893 0.70711 0.71554 0.73642 0.79812 0.86690 0.89483 0.98270 1.06540 1.13334 1.16347 1.21002 5.85803 5.88060 5.88974 5.90044 5.90711 5.92811 8.62352 8.73542 22.29923 22.55022 22.63842 217.49416 217.62543 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl C C C H H H H -0.043850 -0.045138 -0.651735 0.207607 -0.520832 0.291505 0.270651 0.256660 0.235132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl Cl C C C -0.043850 -0.045138 -0.089579 0.207607 -0.029040 0.00000 -3.42237861e-01 1.02014022e+00 4.71113845e-01 5.68777760e+01 -6.64678745e+00 6.01931019e+01 1.52352850e+00 -1.30441701e+00 3.19107666e+01 -11.0776 -0.0008 -0.0004 0.0016 2.4026 6.5467 78.1858 167.2857 343.1463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.1649 167.2843 343.1457 367.8724 485.3555 580.2032 637.8660 706.3967 903.8558 933.3904 940.6693 1109.5650 1206.1420 1254.3924 1404.1813 1442.0449 1648.1467 3067.1279 3115.1245 3151.3498 3230.5422 5.5826 6.8336 2.8491 2.8589 7.8035 4.9302 2.1685 1.5098 1.4218 1.3497 2.0217 1.3512 1.8170 1.1636 1.1316 1.1293 5.8722 1.0568 1.0636 1.1107 1.1148 0.0201 0.1127 0.1977 0.2280 1.0831 0.9779 0.5198 0.4439 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11.107 1 0.599 1.964 3.936 2 0.624 1.883 2.466 3 0.722 1.589 1.197 4 0.740 1.538 1.089 5 0.841 1.283 0.696 6 0.937 1.074 0.485 0.113363e-13 -13.945530 -32.110769 0.128597e+15 14.109231 32.487705 0.100906e-26 -26.996082 -62.160776 1 0.263547e+01 0.420859 0.969063 2 0.120575e+01 0.081258 0.187103 3 0.540047e+00 -0.267569 -0.616099 4 0.495615e+00 -0.304856 -0.701957 5 0.342999e+00 -0.464707 -1.070027 6 0.262582e+00 -0.580734 -1.337190 0.114467e+02 1.058679 2.437698 1 0.318248e+01 0.502766 1.157662 2 0.180531e+01 0.256552 0.590733 3 0.123597e+01 0.092008 0.211855 4 0.120401e+01 0.080631 0.185660 5 0.110634e+01 0.043889 0.101058 6 0.106476e+01 0.027250 0.062746 0.100000e+01 0.000000 0.000000 0.453274e+08 7.656361 17.629422 0.247852e+06 5.394192 12.420585 000006565 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8699 2.5929 1.1975 2.9856 -46.4658 -40.2123 -42.8419 -0.8821 2.5653 -0.1023 -3.2925 2.9611 0.3314 -0.8821 2.5653 -0.1023 -6.2786 3.1557 2.5227 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