Gaussian 09 GINC-KIMIK2032 CBGUSER 000232789 EM64L-G09RevD.01 15-Dec-2017 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 194.42589999999996 0 1 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,4,5/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:13ClClClN2N2C3CC3C3C3HHH/rB:;;;;;s6;s1s4s6;s2s5s6;s3s4s5;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7213.inp" -scrdir="/scratch/" chk=000232789.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 000232789 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 14 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 5 6 6 6 7 7 7 8 9 10 8 10 9 10 7 8 9 11 12 13 1.7114 1.7114 1.7057 1.3578 1.3671 1.3577 1.3671 1.4817 1.4146 1.4147 1.1017 1.1016 1.1034 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 8 9 7 7 8 6 6 6 11 11 12 1 1 4 2 2 5 3 3 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 8 9 9 11 12 13 12 13 13 4 6 6 5 6 6 4 5 5 116.5658 116.5537 122.6456 122.5499 114.7983 112.7977 112.8576 110.9686 105.8877 106.9598 106.9631 116.3761 120.1343 123.4887 116.3996 120.0985 123.501 117.4599 117.4582 125.0815 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 D22 10 10 8 8 10 10 9 9 8 8 8 9 9 9 7 7 9 9 7 7 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 10 10 9 9 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 1 6 3 5 2 6 3 4 11 12 13 11 12 13 1 4 1 4 2 5 2 5 -179.317 0.35 -179.7358 0.5018 179.3099 -0.3523 179.7369 -0.5007 -149.9296 -29.9668 90.0744 31.0265 150.9893 -88.9695 -0.5372 179.8077 178.575 -1.0801 0.5443 -179.8055 -178.5689 1.0814 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 65 100 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 13 13 13 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= 3081 NPrTT= 14751 LenC2= 2755 LenP2D= 9173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.82D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01008 0.01500 0.01921 0.01993 0.02021 0.02127 0.02139 0.02166 0.07335 0.07484 0.15197 0.16000 0.16050 0.19119 0.24993 0.25000 0.25000 0.25000 0.25077 0.25249 0.27405 0.33333 0.33495 0.33536 0.34557 0.34939 0.35164 0.42437 0.42462 0.49777 0.50161 0.52053 0.54092 RFO step: Lambda=-4.71561895D-05 EMin= 1.00750369D-02 1 2 3 0.00293251 0.00000751 0.00000000 0.00000780 0.00000343 0.00000343 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.42466 3.42456 3.39939 2.54541 2.54737 2.54529 2.54749 2.84876 2.69060 2.69068 2.08297 2.08276 2.09201 2.02090 2.02071 2.16330 2.16213 1.95757 1.93243 1.93259 1.93271 1.91304 1.87527 1.87607 2.02133 2.08256 2.17929 2.02164 2.08204 2.17950 2.03746 2.03742 2.20830 -3.13539 0.00390 -3.13593 0.00792 3.13528 -0.00396 3.13595 -0.00789 -2.63449 -0.50886 1.57047 0.52977 2.65541 -1.54845 0.00455 -3.13467 3.12582 -0.01340 -0.00445 3.13472 -3.12573 0.01343 0.00057 0.00056 0.00019 -0.00036 0.00141 -0.00035 0.00141 -0.00098 0.00073 0.00072 -0.00053 -0.00054 -0.00035 0.00051 0.00050 0.00025 0.00021 -0.00045 0.00054 0.00057 -0.00040 -0.00073 -0.00001 -0.00002 -0.00001 -0.00033 0.00034 0.00001 -0.00036 0.00035 0.00062 0.00062 -0.00123 0.00013 -0.00001 -0.00005 -0.00009 -0.00013 0.00001 0.00005 0.00009 0.00013 -0.00004 0.00005 0.00004 -0.00013 -0.00004 -0.00014 0.00001 -0.00005 0.00009 0.00014 -0.00001 0.00005 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00259 0.00257 0.00146 -0.00086 0.00262 -0.00086 0.00260 -0.00278 0.00155 0.00152 -0.00159 -0.00161 -0.00106 0.00212 0.00208 0.00136 0.00121 -0.00246 0.00293 0.00311 -0.00223 -0.00483 0.00039 0.00041 0.00006 -0.00146 0.00139 0.00013 -0.00158 0.00143 0.00223 0.00224 -0.00447 0.00594 -0.00098 -0.00249 -0.00446 -0.00596 0.00105 0.00245 0.00442 0.00444 0.00243 0.00350 -0.00188 -0.00390 -0.00282 -0.00747 -0.00033 -0.00176 0.00537 0.00752 0.00029 0.00182 -0.00541 0.00259 0.00257 0.00146 -0.00086 0.00262 -0.00085 0.00260 -0.00278 0.00155 0.00152 -0.00159 -0.00161 -0.00106 0.00212 0.00208 0.00136 0.00120 -0.00247 0.00293 0.00311 -0.00223 -0.00484 0.00039 0.00041 0.00005 -0.00147 0.00138 0.00013 -0.00159 0.00142 0.00223 0.00224 -0.00447 0.00594 -0.00097 -0.00249 -0.00445 -0.00596 0.00105 0.00245 0.00442 0.00445 0.00243 0.00350 -0.00188 -0.00390 -0.00283 -0.00747 -0.00033 -0.00176 0.00537 0.00752 0.00029 0.00182 -0.00541 3.42726 3.42712 3.40085 2.54455 2.54999 2.54443 2.55009 2.84598 2.69215 2.69220 2.08138 2.08115 2.09095 2.02302 2.02279 2.16466 2.16333 1.95510 1.93537 1.93570 1.93049 1.90820 1.87566 1.87648 2.02138 2.08110 2.18067 2.02177 2.08045 2.18092 2.03969 2.03966 2.20383 -3.12944 0.00293 -3.13841 0.00346 3.12932 -0.00291 3.13840 -0.00347 -2.63004 -0.50643 1.57397 0.52789 2.65151 -1.55128 -0.00292 -3.13500 3.12405 -0.00803 0.00307 3.13501 -3.12392 0.00802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001414 0.000480 0.008011 0.002931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.359048e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 5 6 6 6 7 7 7 8 9 10 8 10 9 10 7 8 9 11 12 13 1.8123 1.8122 1.7989 1.347 1.348 1.3469 1.3481 1.5075 1.4238 1.4238 1.1023 1.1021 1.107 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0014|-DE/DX = -0.0004|-DE/DX = 0.0014|-DE/DX = -0.001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 8 9 7 7 8 6 6 6 11 11 12 1 1 4 2 2 5 3 3 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 8 9 9 11 12 13 12 13 13 4 6 6 5 6 6 4 5 5 115.7889 115.7779 123.948 123.8807 112.1603 110.7203 110.7294 110.7362 109.609 107.4448 107.4909 115.8137 119.3221 124.8641 115.8316 119.2922 124.8761 116.7378 116.7357 126.5265 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0012 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 10 10 8 8 10 10 9 9 8 8 8 9 9 9 7 7 9 9 7 7 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 10 10 9 9 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 1 6 3 5 2 6 3 4 11 12 13 11 12 13 1 4 1 4 2 5 2 -179.6445 0.2237 -179.6754 0.4537 179.6384 -0.2268 179.6768 -0.4522 -150.9452 -29.1555 89.9813 30.3539 152.1436 -88.7196 0.2606 -179.6034 179.0961 -0.7679 -0.2548 179.606 -179.0913 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42589999999996 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,4,5/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:13ClClClN2N2C3CC3C3C3HHH/rB:;;;;;s6;s1s4s6;s2s5s6;s3s4s5;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 5.425055 0.000000 5.235591 5.235941 0.000000 2.614778 4.471998 2.632243 0.000000 4.472247 2.615028 2.632270 2.426181 0.000000 2.713067 2.712666 4.455745 2.442239 2.442397 0.000000 3.081900 3.078941 5.937478 3.800647 3.799946 1.481737 0.000000 1.711362 3.982283 3.881234 1.357808 2.761753 1.414636 2.541300 0.000000 3.982607 1.711355 3.881089 2.761489 1.357721 1.414741 2.540231 2.383593 0.000000 3.878804 3.878926 1.705666 1.367079 1.367141 2.750103 4.231839 2.317941 2.317770 0.000000 4.091904 2.688948 6.443423 4.567258 4.075340 2.162059 1.101744 3.417996 2.739669 4.767686 0.000000 2.684299 4.095131 6.445439 4.075244 4.570354 2.162697 1.101630 2.738243 3.421003 4.769469 1.758392 0.000000 3.442215 3.423181 6.417516 4.303294 4.296882 2.140822 1.103379 3.074344 3.065494 4.740086 1.772142 1.772088 0.000000 0.8521318 0.7584338 0.4023185 -10.04798 -10.03295 -10.03293 -9.97528 -9.92434 -9.22387 -9.22383 -9.21391 -7.04930 -7.04927 -7.03970 -7.03625 -7.03621 -7.03450 -7.03447 -7.02623 -7.02428 -0.96867 -0.89241 -0.86476 -0.81299 -0.81164 -0.75862 -0.66561 -0.60983 -0.60194 -0.53845 -0.48977 -0.45187 -0.43433 -0.43198 -0.41774 -0.40249 -0.37824 -0.37329 -0.35476 -0.31156 -0.30412 -0.29886 -0.29344 -0.29271 -0.28339 -0.25576 -0.24116 -0.10672 -0.09640 -0.02848 0.01844 0.02058 0.03121 0.08868 0.12097 0.12583 0.15969 0.17284 0.18372 0.20060 0.20380 0.20451 0.23659 0.25139 0.27466 0.29235 0.30610 0.33316 0.34004 0.34548 0.34935 0.37273 0.38205 0.42568 0.44004 0.47452 0.50330 0.51373 0.52456 0.53685 0.56617 0.59544 0.63427 0.64028 0.66413 0.67544 0.68348 0.68976 0.70459 0.70793 0.71963 0.74325 0.79701 0.80296 0.85088 0.88961 0.90737 0.98266 1.04686 1.04739 1.09788 1.12324 1.16318 1.25215 1.38355 1.40512 5.83489 5.84691 5.85417 5.86264 5.86874 5.87649 5.87869 5.88588 5.89215 8.74017 8.88430 8.89921 22.27519 22.39412 22.50147 22.59222 22.65807 31.47707 31.48223 217.63927 217.80814 217.82971 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74276 -100.74272 -100.73299 -14.04783 -14.04781 -10.04798 -10.03295 -10.03293 -9.97528 -9.92434 -9.22387 -9.22383 -9.21391 -7.04930 -7.04927 -7.03970 -7.03625 -7.03621 -7.03450 -7.03447 -7.02623 -7.02428 -0.96867 -0.89241 -0.86476 -0.81299 -0.81164 -0.75862 -0.66561 -0.60983 -0.60194 -0.53845 -0.48977 -0.45187 -0.43433 -0.43198 -0.41774 -0.40249 -0.37824 -0.37329 -0.35476 -0.31156 -0.30412 -0.29886 -0.29344 -0.29271 -0.28339 -0.25576 -0.24116 -0.10672 -0.09640 -0.02848 0.01844 0.02058 0.03121 0.08868 0.12097 0.12583 0.15969 0.17284 0.18372 0.20060 0.20380 0.20451 0.23659 0.25139 0.27466 0.29235 0.30610 0.33316 0.34004 0.34548 0.34935 0.37273 0.38205 0.42568 0.44004 0.47452 0.50330 0.51373 0.52456 0.53685 0.56617 0.59544 0.63427 0.64028 0.66413 0.67544 0.68348 0.68976 0.70459 0.70793 0.71963 0.74325 0.79701 0.80296 0.85088 0.88961 0.90737 0.98266 1.04686 1.04739 1.09788 1.12324 1.16318 1.25215 1.38355 1.40512 5.83489 5.84691 5.85417 5.86264 5.86874 5.87649 5.87869 5.88588 5.89215 8.74017 8.88430 8.89921 22.27519 22.39412 22.50147 22.59222 22.65807 31.47707 31.48223 217.63927 217.80814 217.82971 -0.00168 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03449 -0.11162 -0.00015 -0.00002 -0.00157 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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 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 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 0.74384 1.22401 0.97485 1.00908 1.09926 0.90408 1.80007 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-0.0005 -0.0331 3.4826 -74.5975 -84.5877 -76.5814 -0.0024 0.0410 -0.0027 3.9914 -5.9988 2.0074 -0.0024 0.0410 -0.0027 -21.4208 -0.0153 0.0575 -15.7255 -0.0305 0.4539 -3.3962 -0.0415 0.9490 -0.0052 -1541.5784 -1359.7623 -85.7103 -0.1108 -3.1525 -0.0983 -0.2283 0.1238 -0.2355 -503.4823 -280.1840 -244.1594 -0.0763 -2.9561 0.0555 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42589999999996 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,4,5/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:13ClClClN2N2C3CC3C3C3HHH/rB:;;;;;s6;s1s4s6;s2s5s6;s3s4s5;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 5.598719 0.000000 5.357867 5.358123 0.000000 2.687843 4.550213 2.689808 0.000000 4.550477 2.687997 2.689827 2.407824 0.000000 2.799773 2.799336 4.546563 2.456451 2.456562 0.000000 3.170327 3.167998 6.054047 3.842458 3.841956 1.507497 0.000000 1.812254 4.063603 3.933784 1.346974 2.739463 1.423807 2.587861 0.000000 4.063915 1.812197 3.933663 2.739232 1.346908 1.423846 2.587088 2.363037 0.000000 3.937934 3.937987 1.798879 1.348010 1.348071 2.747709 4.255179 2.282841 2.282700 0.000000 4.179145 2.724019 6.527299 4.582715 4.084593 2.159475 1.102260 3.440474 2.756748 4.760066 0.000000 2.716341 4.183745 6.528119 4.082764 4.585424 2.159505 1.102150 2.753513 3.443517 4.760731 1.801422 0.000000 3.529249 3.508516 6.525157 4.339844 4.332942 2.163300 1.107042 3.118791 3.109323 4.756609 1.781053 1.781490 0.000000 0.8081028 0.7336378 0.3854732 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= 122 122 122 122 122 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 3081 NPrTT= 14751 LenC2= 2739 LenP2D= 9087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.85D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 122 122 122 122 122 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1681.12681018770 -1681.10680572614 0.020004461568 -1681.31436736758 -0.207561641442 -1681.30820723069 0.006160136885 -1681.32834401173 -0.020136781038 -1681.33631978095 -0.007975769217 -1681.33646709464 -0.000147313693 -1681.33647844134 -0.000011346694 -1681.33660494943 -0.000126508098 -1681.33660526650 -0.000000317063 -1681.33660517455 0.000000091946 -1681.33660529801 -0.000000123461 -1681.33660530254 -0.000000004527 -1681.33660530290 -0.000000000358 -1681.33660530293 -0.000000000033 -1681.33660530294 -0.000000000011 -1681.33660530295 -0.000000000006 -1681.33660530 17 1.676648794349e+03 -5.469881240656e+03 1.367124483805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 939524096 MDV= 903196391 LenX= 903196391 LenY= 903179050 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37010767e+00 -2.05659172e-04 -1.30325382e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 7 7 6 6 6 6 6 1 1 1 -0.019367676 0.040145618 -0.000636876 -0.019409644 -0.040107475 -0.000670980 0.040471356 -0.000024904 0.000263028 0.004105900 -0.006462398 -0.000117894 0.004105654 0.006444262 -0.000114519 -0.001014399 0.000005788 0.002157827 -0.019411424 0.000048856 0.002875903 0.030614123 -0.035525642 0.000606429 0.030658931 0.035508946 0.000626528 -0.054196822 0.000033886 -0.000401588 0.002418855 -0.002572250 -0.001177582 0.002481381 0.002566790 -0.001197753 -0.001456235 -0.000061480 -0.002212525 0.054196822 0.018599832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1681.34780753995 -1681.34879864881 -0.000991108857 -1681.34860275676 0.000195892051 -1681.34919286577 -0.000590109010 -1681.34920990423 -0.000017038458 -1681.34921089020 -0.000000985975 -1681.34934331104 -0.000132420838 -1681.34934358022 -0.000000269176 -1681.34934339550 0.000000184717 -1681.34934364736 -0.000000251859 -1681.34934364831 -0.000000000950 -1681.34934364889 -0.000000000580 -1681.34934364892 -0.000000000031 -1681.34934364891 0.000000000016 -1681.34934365 14 1.676187337210e+03 -5.440940224666e+03 1.352900423806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 939524096 MDV= 903196391 LenX= 903196391 LenY= 903179050 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739915 -100.739891 -100.729024 -14.061411 -14.061397 -10.059121 -10.045760 -10.045732 -9.990189 -9.931806 -9.218866 -9.218833 -9.207982 -7.044785 -7.044762 -7.034253 -7.031326 -7.031300 -7.029935 -7.029914 -7.020380 -7.018727 -0.984108 -0.894502 -0.843107 -0.801543 -0.793922 -0.758795 -0.674176 -0.620670 -0.612679 -0.541285 -0.484848 -0.456445 -0.429239 -0.422230 -0.412033 -0.404558 -0.383960 -0.370765 -0.345760 -0.307447 -0.304348 -0.300920 -0.297004 -0.290978 -0.290711 -0.264463 -0.253637 -0.115698 -0.105457 -0.072274 -0.022132 -0.021353 0.024098 0.082219 0.118043 0.118775 0.153838 0.161351 0.184251 0.198297 0.199077 0.201927 0.232921 0.247777 0.281181 0.284845 0.296707 0.325016 0.327596 0.341059 0.349533 0.375841 0.377779 0.420795 0.445727 0.473338 0.502520 0.515632 0.515866 0.530661 0.565502 0.587004 0.628028 0.637743 0.669274 0.673202 0.680642 0.688011 0.703548 0.707326 0.713307 0.738365 0.788821 0.796994 0.852744 0.882843 0.898589 0.970423 1.036564 1.053357 1.091463 1.115792 1.158191 1.230683 1.366936 1.396683 5.838223 5.848608 5.856875 5.864647 5.870592 5.878408 5.881829 5.885957 5.893473 8.699930 8.847394 8.853687 22.266775 22.389005 22.483385 22.584159 22.636566 31.465178 31.467734 217.587495 217.758297 217.769627 137.016774 137.016775 137.016787 22.044523 22.044523 15.956989 15.955514 15.956483 15.955451 15.955717 21.398219 21.398161 21.398116 20.478810 20.478811 20.478216 20.497148 20.497152 20.498471 20.498469 20.497207 20.499006 1.857558 2.160704 2.271015 2.827234 2.905245 2.200211 1.887073 2.224867 1.958074 1.565038 2.066100 1.142098 1.747067 2.063294 2.119997 1.072097 1.206074 1.591859 1.690860 2.349857 2.144210 2.384800 2.365108 2.347815 2.337542 1.949329 2.121223 1.975095 1.842406 3.015751 2.970854 2.935219 2.199742 1.303739 1.153680 1.415807 1.242927 1.826534 1.636895 1.625389 1.142895 1.430982 1.528048 1.301216 1.825251 1.673271 1.604312 2.472568 1.476435 1.478131 2.704270 2.960716 2.096604 1.625232 2.758760 2.524189 2.051533 3.409431 3.585290 2.194928 2.898704 2.249668 2.707645 3.003583 2.845195 3.194687 2.377199 3.172011 3.000936 2.821430 3.016633 2.970049 2.445546 2.670707 2.630513 3.025381 3.024857 2.629950 3.208188 2.647759 2.756740 3.874258 3.915713 2.823335 4.165261 4.110591 16.517634 16.515023 16.515470 16.580009 16.526032 16.537731 16.563465 16.538841 16.530640 34.812631 34.895300 34.912425 57.407142 57.402124 57.401360 57.398608 57.384188 80.071028 80.069512 561.822132 562.006817 562.026831 1.676187337210D+03 PT196.100S 2017-12-15T08:25:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl N N C C C C C H H H 0.078777 0.078931 0.105818 0.108422 0.108396 0.499097 -0.765204 -0.304371 -0.303446 -0.364589 0.247789 0.247535 0.262844 0.00000 -10.05912 -10.04576 -10.04573 -9.99019 -9.93181 -9.21887 -9.21883 -9.20798 -7.04478 -7.04476 -7.03425 -7.03133 -7.03130 -7.02994 -7.02991 -7.02038 -7.01873 -0.98411 -0.89450 -0.84311 -0.80154 -0.79392 -0.75880 -0.67418 -0.62067 -0.61268 -0.54128 -0.48485 -0.45645 -0.42924 -0.42223 -0.41203 -0.40456 -0.38396 -0.37077 -0.34576 -0.30745 -0.30435 -0.30092 -0.29700 -0.29098 -0.29071 -0.26446 -0.25364 -0.11570 -0.10546 -0.07227 -0.02213 -0.02135 0.02410 0.08222 0.11804 0.11877 0.15384 0.16135 0.18425 0.19830 0.19908 0.20193 0.23292 0.24778 0.28118 0.28485 0.29671 0.32502 0.32760 0.34106 0.34953 0.37584 0.37778 0.42080 0.44573 0.47334 0.50252 0.51563 0.51587 0.53066 0.56550 0.58700 0.62803 0.63774 0.66927 0.67320 0.68064 0.68801 0.70355 0.70733 0.71331 0.73837 0.78882 0.79699 0.85274 0.88284 0.89859 0.97042 1.03656 1.05336 1.09146 1.11579 1.15819 1.23068 1.36694 1.39668 5.83822 5.84861 5.85687 5.86465 5.87059 5.87841 5.88183 5.88596 5.89347 8.69993 8.84739 8.85369 22.26678 22.38900 22.48339 22.58416 22.63657 31.46518 31.46773 217.58749 217.75830 217.76963 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73991 -100.73989 -100.72902 -14.06141 -14.06140 -10.05912 -10.04576 -10.04573 -9.99019 -9.93181 -9.21887 -9.21883 -9.20798 -7.04478 -7.04476 -7.03425 -7.03133 -7.03130 -7.02994 -7.02991 -7.02038 -7.01873 -0.98411 -0.89450 -0.84311 -0.80154 -0.79392 -0.75880 -0.67418 -0.62067 -0.61268 -0.54128 -0.48485 -0.45645 -0.42924 -0.42223 -0.41203 -0.40456 -0.38396 -0.37077 -0.34576 -0.30745 -0.30435 -0.30092 -0.29700 -0.29098 -0.29071 -0.26446 -0.25364 -0.11570 -0.10546 -0.07227 -0.02213 -0.02135 0.02410 0.08222 0.11804 0.11877 0.15384 0.16135 0.18425 0.19830 0.19908 0.20193 0.23292 0.24778 0.28118 0.28485 0.29671 0.32502 0.32760 0.34106 0.34953 0.37584 0.37778 0.42080 0.44573 0.47334 0.50252 0.51563 0.51587 0.53066 0.56550 0.58700 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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 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 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 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 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 0.74386 1.22397 0.97517 1.00943 1.09905 0.91312 1.79974 1.78567 1.80157 0.22713 0.22845 0.22759 0.88917 0.70786 0.90592 0.86999 0.61982 0.94947 0.74386 1.22397 0.97517 1.00944 1.09907 0.91306 1.79971 1.78570 1.80156 0.22712 0.22845 0.22759 0.88882 0.70831 0.90584 0.86938 0.62020 0.94952 0.74386 1.22397 0.97510 1.00960 1.10227 0.90375 1.78090 1.80442 1.80163 0.22874 0.22661 0.22758 0.64759 0.95106 0.90678 0.52218 0.94459 0.94745 1.15970 0.83035 0.88756 0.71446 0.98022 1.09855 0.86897 -0.07804 0.11894 0.27026 1.15970 0.83035 0.88757 0.71452 0.98000 1.09877 0.86895 -0.07845 0.11938 0.27025 1.17439 0.81405 0.76020 0.30907 0.92671 0.87223 0.78238 -0.10849 -0.24539 0.20144 1.17416 0.81434 0.72233 0.72591 0.84098 0.96227 0.93970 0.11337 0.21911 0.22733 1.17446 0.81401 0.75687 0.63339 0.88343 0.83596 0.80656 0.07502 0.07454 0.23260 1.17446 0.81401 0.75691 0.63291 0.88335 0.83611 0.80658 0.07430 0.07491 0.23247 1.17437 0.81434 0.77072 0.52171 0.84061 0.88011 0.82207 0.00975 0.30503 0.21731 0.50433 0.24721 0.50439 0.24750 0.50213 0.23567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl N N C C C C C H H H 0.023018 0.023221 0.051908 0.149027 0.148966 0.513420 -0.739500 -0.286829 -0.286004 -0.356000 0.248463 0.248111 0.262198 0.00000 -1.39484036e+00 -3.71984696e-04 -1.96298494e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5453 -0.0009 -0.0499 3.5457 -75.8211 -85.7879 -76.9270 0.0002 0.1465 -0.0050 3.6909 -6.2759 2.5850 0.0002 0.1465 -0.0050 -27.9689 -0.0086 -0.9660 -14.1356 -0.0302 -0.3532 -3.9923 -0.0424 0.7266 -0.0042 -1604.4809 -1437.2495 -86.0704 -0.0500 0.8110 -0.1001 -0.3518 2.5424 -0.3636 -525.0442 -290.3743 -257.6925 -0.1267 -2.5589 0.0729 0 -1681.3493436 5.063E-9 8.956E-4 2.7440997,-4.665984,1.9218843,0.0001259,0.1089259,-0.0036839 C01 [X(C5H3Cl3N2)] -1.3948404 -0.000372 -0.0196298 @ -0.000342227 0.000466667 -0.000109914 -0.000352139 -0.000452251 -0.000109024 0.000194538 -0.000000182 -0.000023479 -0.001815491 0.000777136 0.000152816 -0.001806695 -0.000772073 0.000150073 -0.002635283 -0.000006662 -0.000834619 0.001165530 0.000008415 0.000189904 0.001525425 -0.000074114 0.000283059 0.001525009 0.000069140 0.000280786 0.002723602 -0.000006468 -0.000236451 -0.000235767 0.000753938 -0.000003607 -0.000244815 -0.000762116 0.000000384 0.000298313 -0.000001429 0.000260072 194.42589999999996 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,4,5/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:13ClClClN2N2C3CC3C3C3HHH/rB:;;;;;s6;s1s4s6;s2s5s6;s3s4s5;s7;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232789 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H3Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.42589999999996 0 1 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,4,5/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:13ClClClN2N2C3CC3C3C3HHH/rB:;;;;;s6;s1s4s6;s2s5s6;s3s4s5;s7;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7494.inp" -scrdir="/scratch/" chk=000232789-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 000232789 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 14 14 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 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 (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| 0.002723 0.000896 0.059582 0.016598 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.998127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.5030851405 130 288 130 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42589999999996 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,4,5/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:13ClClClN2N2C3CC3C3C3HHH/rB:;;;;;s6;s1s4s6;s2s5s6;s3s4s5;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 5.598719 0.000000 5.357867 5.358124 0.000000 2.687843 4.550213 2.689808 0.000000 4.550477 2.687997 2.689827 2.407824 0.000000 2.799774 2.799336 4.546564 2.456451 2.456561 0.000000 3.170327 3.167998 6.054048 3.842459 3.841956 1.507497 0.000000 1.812254 4.063603 3.933784 1.346974 2.739462 1.423807 2.587862 0.000000 4.063915 1.812197 3.933664 2.739233 1.346908 1.423846 2.587088 2.363037 0.000000 3.937934 3.937988 1.798879 1.348010 1.348071 2.747709 4.255179 2.282841 2.282701 0.000000 4.179145 2.724019 6.527299 4.582715 4.084592 2.159474 1.102259 3.440474 2.756748 4.760066 0.000000 2.716341 4.183744 6.528119 4.082764 4.585424 2.159505 1.102149 2.753513 3.443517 4.760731 1.801421 0.000000 3.529249 3.508516 6.525157 4.339844 4.332942 2.163299 1.107042 3.118791 3.109323 4.756609 1.781053 1.781488 0.000000 C5H3Cl3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42589999999996 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,4,5/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:13ClClClN2N2C3CC3C3C3HHH/rB:;;;;;s6;s1s4s6;s2s5s6;s3s4s5;s7;s7;s7;/rC:;;;;;;;;;;;;; 0.8081028 0.7336376 0.3854731 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= 3081 NPrTT= 14751 LenC2= 2739 LenP2D= 9087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.85D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 122 122 122 122 122 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1681.15947030176 -1681.12598015159 0.033490150177 -1681.32430671698 -0.198326565393 -1681.31085422366 0.013452493322 -1681.34044741527 -0.029593191617 -1681.34899077792 -0.008543362646 -1681.34919750909 -0.000206731168 -1681.34921053777 -0.000013028678 -1681.34934315201 -0.000132614239 -1681.34934334691 -0.000000194905 -1681.34934317402 0.000000172890 -1681.34934350016 -0.000000326139 -1681.34934350934 -0.000000009180 -1681.34934350976 -0.000000000417 -1681.34934350980 -0.000000000046 -1681.34934350980 0.000000000007 -1681.34934350981 -0.000000000015 -1681.34934351 17 1.676187336515e+03 -5.440940148324e+03 1.352900383159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451894. IVT= 71044 IEndB= 71044 NGot= 939524096 MDV= 903196183 LenX= 903196183 LenY= 903178842 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= 8515 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37385077. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 9.45D-15 2.38D-09 XBig12= 2.61D+02 1.02D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.45D-15 2.38D-09 XBig12= 7.27D+01 1.80D+00. 39 vectors produced by pass 2 Test12= 9.45D-15 2.38D-09 XBig12= 7.55D-01 1.99D-01. 39 vectors produced by pass 3 Test12= 9.45D-15 2.38D-09 XBig12= 1.54D-03 6.19D-03. 34 vectors produced by pass 4 Test12= 9.45D-15 2.38D-09 XBig12= 7.37D-07 1.32D-04. 16 vectors produced by pass 5 Test12= 9.45D-15 2.38D-09 XBig12= 1.79D-10 1.97D-06. 2 vectors produced by pass 6 Test12= 9.45D-15 2.38D-09 XBig12= 5.64D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.75D-15 Solved reduced A of dimension 208 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.058 -0.025 118.780 0.559 0.003 39.626 249.658 -0.083 246.054 1.274 0.007 58.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT310.300S 2017-12-15T08:27:31.000+01:00 -100.73991 -100.73989 -100.72902 -14.06141 -14.06140 -10.05912 -10.04576 -10.04573 -9.99019 -9.93181 -9.21887 -9.21883 -9.20798 -7.04478 -7.04476 -7.03425 -7.03133 -7.03130 -7.02994 -7.02991 -7.02038 -7.01873 -0.98411 -0.89450 -0.84311 -0.80154 -0.79392 -0.75880 -0.67418 -0.62067 -0.61268 -0.54128 -0.48485 -0.45645 -0.42924 -0.42223 -0.41203 -0.40456 -0.38396 -0.37077 -0.34576 -0.30745 -0.30435 -0.30092 -0.29700 -0.29098 -0.29071 -0.26446 -0.25364 -0.11570 -0.10546 -0.07227 -0.02213 -0.02135 0.02410 0.08222 0.11804 0.11877 0.15384 0.16135 0.18425 0.19830 0.19908 0.20193 0.23292 0.24778 0.28118 0.28485 0.29671 0.32502 0.32760 0.34106 0.34953 0.37584 0.37778 0.42080 0.44573 0.47334 0.50252 0.51563 0.51587 0.53066 0.56550 0.58700 0.62803 0.63774 0.66927 0.67320 0.68064 0.68801 0.70355 0.70733 0.71331 0.73837 0.78882 0.79699 0.85274 0.88284 0.89859 0.97042 1.03656 1.05336 1.09146 1.11579 1.15819 1.23068 1.36694 1.39668 5.83822 5.84861 5.85687 5.86465 5.87059 5.87841 5.88183 5.88596 5.89347 8.69993 8.84739 8.85369 22.26678 22.38900 22.48339 22.58416 22.63657 31.46518 31.46773 217.58749 217.75830 217.76963 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl N N C C C C C H H H 0.023018 0.023220 0.051908 0.149027 0.148966 0.513420 -0.739500 -0.286829 -0.286004 -0.355999 0.248463 0.248112 0.262198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N N C C C C C 0.023018 0.023220 0.051908 0.149027 0.148966 0.513420 0.019273 -0.286829 -0.286004 -0.355999 0.00000 1.39485148e+00 1.87120121e-04 1.86998290e-02 1.32058048e+02 -2.52109281e-02 1.18780121e+02 5.59432047e-01 3.32386117e-03 3.96260528e+01 -12.0029 -7.6403 -6.2141 -0.0013 0.0031 0.0033 44.8835 73.6186 132.6021 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 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 44.3684 73.6179 132.6014 192.6811 193.6973 202.6720 297.9342 319.0823 347.7872 387.2116 412.5811 520.3479 575.3786 624.6028 669.0757 739.0906 755.3596 797.4320 1016.1887 1039.5116 1069.0596 1193.5108 1235.5402 1274.3252 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