Gaussian 09 GINC-KIMIK2069 CBGUSER 000137652 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.97289999999998 0 1 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:13ClClN2NC3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s1s3s6;s2s3s7;s6;s7;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9013.inp" -scrdir="/scratch/" chk=000137652.chk nprocshared=4 mem=3GB #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 000137652 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 6 6 7 7 8 9 8 9 5 12 13 6 7 8 10 9 11 1.716 1.716 1.3519 1.3518 1.4097 1.0113 1.0114 1.3905 1.3904 1.3854 1.0858 1.3857 1.0857 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 8 5 5 12 4 4 6 5 5 8 5 5 9 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 12 13 13 6 7 7 8 10 10 9 11 11 3 6 6 3 7 7 116.3657 120.0441 120.045 119.9108 120.1228 120.1418 119.7354 117.9095 120.9504 121.1402 117.9004 120.9644 121.1352 114.8242 121.1343 124.0415 114.818 121.1345 124.0475 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 D23 D24 9 9 8 8 12 12 13 13 4 4 7 7 4 4 6 6 5 5 10 10 5 5 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 1 6 2 7 6 7 6 7 8 10 8 10 9 11 9 11 1 3 1 3 2 3 2 3 179.9542 -0.0046 179.9787 -0.0192 179.95 -0.0688 0.0736 -179.9453 179.9729 0.0055 -0.0083 -179.9757 -179.9942 0.0247 -0.013 -179.9941 -179.9383 0.0179 0.029 179.9852 -179.9698 0.028 0.0113 -179.9908 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 66 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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= 2485 NPrTT= 12134 LenC2= 2285 LenP2D= 7961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.46D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01563 0.01563 0.02011 0.02224 0.02244 0.02250 0.02274 0.02293 0.02297 0.02315 0.15293 0.16000 0.16000 0.16077 0.17203 0.23587 0.23613 0.25000 0.25000 0.25724 0.27153 0.34034 0.35306 0.35360 0.43674 0.43738 0.44694 0.45745 0.45755 0.47447 0.49895 0.53976 0.58111 RFO step: Lambda=-2.34692676D-06. 1 2 0.00061048 0.00000030 0.00000021 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.44852 3.44857 2.54073 2.54071 2.61202 1.92083 1.92083 2.70289 2.70286 2.65030 2.06509 2.65025 2.06507 2.02609 2.11073 2.11072 2.06173 2.11207 2.11205 2.05907 2.05132 2.12317 2.10870 2.05133 2.12325 2.10860 2.03684 2.05708 2.18927 2.03694 2.05696 2.18929 3.14153 0.00011 -3.14159 -0.00001 3.14154 -0.00009 0.00003 3.14159 -3.14158 -0.00002 0.00004 -3.14159 -3.14152 0.00000 0.00005 3.14156 -3.14154 -0.00013 0.00009 3.14150 3.14151 -0.00007 0.00000 -3.14158 0.00027 0.00027 -0.00034 -0.00034 0.00044 -0.00004 -0.00004 -0.00051 -0.00051 -0.00013 -0.00012 -0.00012 -0.00012 0.00008 -0.00004 -0.00004 0.00008 -0.00013 -0.00013 0.00026 -0.00012 -0.00003 0.00015 -0.00012 -0.00003 0.00016 -0.00009 0.00014 -0.00005 -0.00009 0.00014 -0.00005 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 0.00131 0.00131 -0.00044 -0.00044 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00053 -0.00024 -0.00053 -0.00024 -0.00009 0.00017 0.00017 -0.00035 -0.00003 -0.00003 0.00007 -0.00022 0.00019 0.00003 -0.00023 0.00019 0.00003 0.00021 -0.00045 0.00024 0.00020 -0.00044 0.00024 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00020 0.00020 -0.00033 -0.00033 0.00092 -0.00005 -0.00005 -0.00102 -0.00101 0.00020 -0.00016 0.00020 -0.00016 0.00049 -0.00038 -0.00039 0.00077 -0.00050 -0.00050 0.00099 -0.00041 -0.00047 0.00088 -0.00041 -0.00047 0.00088 -0.00049 0.00083 -0.00033 -0.00050 0.00084 -0.00033 0.00019 -0.00019 0.00003 0.00004 0.00002 0.00006 0.00001 0.00005 -0.00003 -0.00001 -0.00007 -0.00005 -0.00011 -0.00001 -0.00007 0.00003 -0.00017 0.00021 -0.00019 0.00019 0.00010 0.00009 0.00000 -0.00001 0.00151 0.00151 -0.00077 -0.00077 0.00099 -0.00008 -0.00008 -0.00103 -0.00102 -0.00034 -0.00040 -0.00033 -0.00040 0.00039 -0.00021 -0.00021 0.00042 -0.00053 -0.00053 0.00106 -0.00063 -0.00028 0.00091 -0.00064 -0.00028 0.00091 -0.00029 0.00038 -0.00009 -0.00030 0.00040 -0.00009 0.00017 -0.00018 0.00003 0.00003 0.00005 0.00009 -0.00002 0.00002 -0.00003 0.00000 -0.00007 -0.00004 -0.00010 0.00000 -0.00006 0.00004 -0.00015 0.00020 -0.00018 0.00017 0.00009 0.00009 -0.00001 -0.00001 3.45002 3.45008 2.53996 2.53994 2.61301 1.92076 1.92075 2.70187 2.70184 2.64996 2.06469 2.64992 2.06467 2.02649 2.11052 2.11051 2.06215 2.11153 2.11152 2.06013 2.05069 2.12289 2.10961 2.05070 2.12297 2.10952 2.03655 2.05746 2.18917 2.03663 2.05736 2.18920 -3.14149 -0.00007 -3.14156 0.00002 3.14158 0.00000 0.00001 -3.14157 3.14158 -0.00002 -0.00002 3.14156 3.14157 0.00000 -0.00002 -3.14159 3.14149 0.00007 -0.00009 -3.14151 -3.14158 0.00002 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000509 0.000158 0.001629 0.000611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.057656e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 8 9 5 12 13 6 7 8 10 9 11 1.8249 1.8249 1.3445 1.3445 1.3822 1.0165 1.0165 1.4303 1.4303 1.4025 1.0928 1.4025 1.0928 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 8 5 5 12 4 4 6 5 5 8 5 5 9 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 12 13 13 6 7 7 8 10 10 9 11 11 3 6 6 3 7 7 116.0866 120.936 120.9353 118.1287 121.0124 121.0116 117.976 117.532 121.6486 120.8195 117.5326 121.6534 120.814 116.7024 117.8619 125.4358 116.7078 117.8552 125.4371 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 8 8 12 12 13 13 4 4 7 7 4 4 6 6 5 5 10 10 5 5 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 1 6 2 7 6 7 6 7 8 10 8 10 9 11 9 11 1 3 1 3 2 3 2 -180.0039 0.0064 -179.9998 -0.0004 179.9967 -0.0051 0.0015 -180.0003 180.0008 -0.0014 0.0025 180.0004 180.0043 -0.0001 0.0026 -180.0018 180.0029 -0.0075 0.005 -180.0054 -180.0046 -0.0039 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:13ClClN2NC3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s1s3s6;s2s3s7;s6;s7;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 5.163840 0.000000 2.592320 2.592137 0.000000 5.132409 5.132749 4.204931 0.000000 3.977946 3.977941 2.795221 1.409710 0.000000 2.705994 4.443205 2.417469 2.426590 1.390522 0.000000 4.443334 2.706216 2.417596 2.426702 1.390384 2.405118 0.000000 1.715962 3.848132 1.351922 3.676211 2.378340 1.385446 2.728692 0.000000 3.848121 1.715996 1.351765 3.676386 2.378300 2.728534 1.385669 2.297418 0.000000 2.885065 5.528058 3.392804 2.672000 2.159988 1.085811 3.396366 2.157389 3.814052 0.000000 5.528097 2.885196 3.392766 2.672444 2.159939 3.396398 1.085726 3.814121 2.157468 4.306033 0.000000 6.031395 5.228886 4.792017 1.011318 2.106564 3.339339 2.634577 4.481700 4.008112 3.678929 2.449181 0.000000 5.228211 6.031631 4.791849 1.011371 2.106616 2.634332 3.339433 4.007698 4.481754 2.448480 3.679401 1.750912 0.000000 1.3795015 0.9298753 0.5554591 -9.99736 -9.98519 -9.92552 -9.92550 -9.19090 -9.19086 -7.01628 -7.01627 -7.00304 -7.00302 -7.00181 -7.00180 -0.91484 -0.86459 -0.82872 -0.78199 -0.74220 -0.68852 -0.58765 -0.58596 -0.51961 -0.49637 -0.45073 -0.44525 -0.41690 -0.41126 -0.40682 -0.35965 -0.33770 -0.33508 -0.28116 -0.27239 -0.26717 -0.23094 -0.22996 -0.21586 -0.05917 -0.05281 0.01243 0.03770 0.03973 0.08198 0.09286 0.10587 0.14778 0.16107 0.17691 0.20347 0.23934 0.25130 0.27116 0.29635 0.31422 0.31629 0.32338 0.34895 0.35054 0.36938 0.40023 0.40342 0.40846 0.41842 0.43464 0.45726 0.49316 0.49658 0.52519 0.56281 0.60731 0.62467 0.64123 0.64273 0.67669 0.69399 0.70418 0.72199 0.72326 0.74446 0.79663 0.81141 0.87368 0.89506 0.95568 0.95984 0.99990 1.04382 1.09756 1.18956 1.25401 1.26486 1.40363 1.44738 5.86294 5.87595 5.89168 5.89362 5.89784 5.90546 8.78687 8.91920 22.25495 22.47992 22.50834 22.65273 22.72788 31.46442 31.52418 217.69309 217.84589 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 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 -100.70959 -100.70958 -14.03489 -14.00850 -9.99738 -9.99736 -9.98519 -9.92552 -9.92550 -9.19090 -9.19086 -7.01628 -7.01627 -7.00304 -7.00302 -7.00181 -7.00180 -0.91484 -0.86459 -0.82872 -0.78199 -0.74220 -0.68852 -0.58765 -0.58596 -0.51961 -0.49637 -0.45073 -0.44525 -0.41690 -0.41126 -0.40682 -0.35965 -0.33770 -0.33508 -0.28116 -0.27239 -0.26717 -0.23094 -0.22996 -0.21586 -0.05917 -0.05281 0.01243 0.03770 0.03973 0.08198 0.09286 0.10587 0.14778 0.16107 0.17691 0.20347 0.23934 0.25130 0.27116 0.29635 0.31422 0.31629 0.32338 0.34895 0.35054 0.36938 0.40023 0.40342 0.40846 0.41842 0.43464 0.45726 0.49316 0.49658 0.52519 0.56281 0.60731 0.62467 0.64123 0.64273 0.67669 0.69399 0.70418 0.72199 0.72326 0.74446 0.79663 0.81141 0.87368 0.89506 0.95568 0.95984 0.99990 1.04382 1.09756 1.18956 1.25401 1.26486 1.40363 1.44738 5.86294 5.87595 5.89168 5.89362 5.89784 5.90546 8.78687 8.91920 22.25495 22.47992 22.50834 22.65273 22.72788 31.46442 31.52418 217.69309 217.84589 0.39713 0.00655 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09624 -0.06623 0.00152 -0.00005 0.00000 0.00000 0.00009 0.00000 0.00683 -0.00305 0.01961 0.02205 0.00050 -0.01222 0.01053 -0.00598 0.00065 -0.00767 0.00299 0.00451 0.00601 0.00584 0.00002 0.00234 0.00000 0.00000 -0.00028 -0.00040 0.00000 0.00140 -0.00002 0.00000 0.00000 0.00000 -0.00754 0.00820 -0.00245 -0.00001 -0.00274 0.00343 -0.00115 -0.00229 0.00660 0.00413 0.00149 -0.00001 -0.00409 0.00325 0.00038 0.00002 -0.00001 0.00288 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5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22403 0.97451 1.00968 1.09347 0.90868 1.79747 1.78953 1.80183 0.22711 0.22769 0.22751 0.86367 0.76275 0.91053 0.81527 0.63485 0.95099 0.74382 1.22403 0.97451 1.00968 1.09347 0.90868 1.79732 1.78969 1.80183 0.22712 0.22768 0.22751 0.86170 0.76472 0.91052 0.81212 0.63805 0.95100 1.15968 0.83038 0.88205 0.72267 1.15306 0.90721 0.89517 0.26626 -0.19746 0.28219 1.15903 0.83141 0.81141 0.76067 0.94063 0.98801 1.22340 0.19426 0.21296 0.56384 1.17444 0.81412 0.77775 0.23414 0.83798 0.96370 0.76818 -0.07748 -0.20766 0.17764 1.17420 0.81415 0.74213 0.50108 0.90650 0.93351 0.84424 -0.00269 0.13336 0.24686 1.17420 0.81415 0.74213 0.50111 0.90614 0.93386 0.84427 -0.00421 0.13495 0.24689 1.17434 0.81410 0.76638 0.53622 0.91917 0.84260 0.82700 0.18579 -0.01559 0.23581 1.17434 0.81410 0.76639 0.53621 0.91858 0.84317 0.82696 0.18428 -0.01408 0.23582 0.51307 0.23521 0.51310 0.23511 0.49567 0.18864 0.49564 0.18865 6.3693 0.0242 -0.0029 6.3693 -58.1561 -63.7173 -68.0324 0.0212 -0.0107 0.0023 5.1459 -0.4154 -4.7305 0.0212 -0.0107 0.0023 113.3036 0.3997 -0.0111 34.2103 0.1723 -0.0389 13.0558 0.0521 -0.0021 0.0080 -821.6633 -1265.0628 -71.8339 0.7447 -0.1065 1.0223 0.0262 0.0137 0.0275 -336.1727 -189.1777 -230.3337 0.0237 -0.0030 0.1688 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:13ClClN2NC3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s1s3s6;s2s3s7;s6;s7;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 5.398784 0.000000 2.709773 2.709866 0.000000 5.220294 5.220172 4.230628 0.000000 4.099972 4.099905 2.848406 1.382222 0.000000 2.772957 4.574427 2.441546 2.448168 1.430310 0.000000 4.574404 2.772865 2.441528 2.448144 1.430294 2.451708 0.000000 1.824876 3.955714 1.344497 3.699309 2.422237 1.402477 2.749619 0.000000 3.955633 1.824904 1.344487 3.699272 2.422209 2.749613 1.402451 2.281463 0.000000 2.894952 5.665525 3.413909 2.727749 2.209133 1.092797 3.459043 2.175220 3.841140 0.000000 5.665484 2.894681 3.413839 2.727794 2.209161 3.459065 1.092787 3.841132 2.175129 4.393207 0.000000 6.136871 5.314664 4.832463 1.016461 2.094820 3.373273 2.665280 4.514961 4.050469 3.740889 2.516745 0.000000 5.314830 6.136766 4.832467 1.016459 2.094811 2.665296 3.373244 4.050506 4.514923 2.516683 3.740930 1.743727 0.000000 1.3530952 0.8592398 0.5255232 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= 110 110 110 110 110 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 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= 2485 NPrTT= 12134 LenC2= 2269 LenP2D= 7872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 110 110 110 110 110 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1221.79726314135 -1221.81301329093 -0.015750149583 -1221.96711893247 -0.154105641535 -1221.96669333953 0.000425592932 -1221.97849974822 -0.011806408689 -1221.97978877002 -0.001289021800 -1221.97987107453 -0.000082304511 -1221.97987449322 -0.000003418688 -1221.98010561066 -0.000231117437 -1221.98010570772 -0.000000097061 -1221.98010562198 0.000000085737 -1221.98010582137 -0.000000199384 -1221.98010583020 -0.000000008831 -1221.98010583046 -0.000000000263 -1221.98010583049 -0.000000000032 -1221.98010583 15 1.218589488783e+03 -3.998349936240e+03 1.003613186848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482418. IVT= 58932 IEndB= 58932 NGot= 402653184 MDV= 381106963 LenX= 381106963 LenY= 381093526 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50587617e+00 9.51781086e-03 -1.12948438e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 7 7 6 6 6 6 6 1 1 1 1 -0.021537871 -0.042141866 -0.000001437 -0.021835436 0.041989553 0.000003447 0.000420884 -0.000084836 -0.000018958 -0.021944537 -0.000097457 -0.000024835 0.050657516 0.000101889 0.000024023 -0.000115242 -0.023608840 0.000001636 -0.000532016 0.023618515 -0.000017907 0.002105776 0.036056938 0.000035234 0.002549331 -0.035954878 -0.000005006 0.001536812 -0.005060888 -0.000010380 0.001522125 0.005113965 0.000007783 0.003592334 0.002381490 0.000004492 0.003580323 -0.002313584 0.000001909 0.050657516 0.017052084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.99297727469 -1221.99302310958 -0.000045834898 -1221.99300945332 0.000013656262 -1221.99303449426 -0.000025040934 -1221.99303561762 -0.000001123359 -1221.99303570387 -0.000000086256 -1221.99303571552 -0.000000011647 -1221.99303571597 -0.000000000452 -1221.99303571601 -0.000000000040 -1221.99303571602 -0.000000000005 -1221.99303572 10 1.218002312257e+03 -3.971814918452e+03 9.907118418883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482418. IVT= 58932 IEndB= 58932 NGot= 402653184 MDV= 381106963 LenX= 381106963 LenY= 381093526 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= 6555 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 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 -100.704751 -100.704746 -14.046637 -14.020849 -10.008282 -10.008267 -9.997738 -9.936312 -9.936290 -9.183784 -9.183753 -7.009611 -7.009606 -6.996034 -6.996029 -6.995197 -6.995192 -0.914541 -0.877137 -0.798286 -0.762050 -0.740383 -0.687091 -0.593991 -0.591508 -0.524045 -0.498001 -0.450152 -0.448660 -0.410669 -0.405258 -0.403127 -0.354650 -0.342729 -0.319449 -0.274715 -0.269143 -0.266934 -0.240794 -0.233524 -0.221730 -0.067774 -0.059248 -0.030848 -0.004021 0.030608 0.069324 0.081402 0.101786 0.135659 0.149412 0.182711 0.200364 0.236083 0.250460 0.260717 0.302157 0.309040 0.314998 0.319757 0.341225 0.350648 0.355225 0.395146 0.397543 0.401380 0.410243 0.423082 0.455872 0.476755 0.486978 0.517752 0.569280 0.581583 0.612157 0.633657 0.636478 0.679195 0.695674 0.702781 0.712814 0.718694 0.745541 0.796406 0.817347 0.867468 0.883652 0.938501 0.946751 0.988374 1.030265 1.083764 1.177053 1.242718 1.257972 1.388243 1.437599 5.867982 5.879435 5.895297 5.897132 5.903684 5.912011 8.740323 8.863360 22.252461 22.463696 22.494995 22.632610 22.691052 31.452885 31.511532 217.631731 217.774015 137.016840 137.016849 22.046679 22.044868 15.956519 15.957932 15.958443 15.953149 15.955175 21.398088 21.398015 20.478829 20.478835 20.497236 20.497245 20.497979 20.497979 1.873716 1.927635 2.467517 2.925853 1.784897 2.187223 1.931349 1.781945 1.399309 1.559293 1.525933 1.586367 2.019300 1.629727 1.129749 1.898826 1.386149 1.685627 2.386998 2.432533 2.333261 2.039425 1.858584 1.599278 1.608920 1.885963 2.908724 2.733015 1.285656 1.982456 1.267528 1.410620 1.521570 1.795813 1.060261 1.156092 1.697026 1.277018 1.124564 1.861432 1.638936 1.400323 1.469460 1.767071 1.616341 2.510466 1.537785 2.615172 1.471987 2.563953 2.234109 2.398232 2.444481 2.043324 3.260225 2.971979 2.328314 3.026914 2.438151 2.168115 3.148983 2.868625 3.207088 3.156420 2.719058 2.799178 2.931649 2.624895 2.850984 3.083789 2.671088 2.941561 2.656348 3.599946 2.885947 3.322490 3.005669 3.147182 3.459339 4.006305 16.519424 16.518007 16.533629 16.519485 16.561428 16.582217 34.821573 34.892414 57.408140 57.403972 57.400079 57.398431 57.384126 80.071275 80.069633 561.836972 561.993130 1.218002312257D+03 PT192.100S 2017-07-11T16:18:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N C C C C C H H H H 0.036594 0.036554 0.098794 -0.685612 0.537171 -0.293353 -0.293482 -0.285820 -0.285769 0.251722 0.251797 0.315696 0.315708 0.00000 -10.00827 -9.99774 -9.93631 -9.93629 -9.18378 -9.18375 -7.00961 -7.00961 -6.99603 -6.99603 -6.99520 -6.99519 -0.91454 -0.87714 -0.79829 -0.76205 -0.74038 -0.68709 -0.59399 -0.59151 -0.52404 -0.49800 -0.45015 -0.44866 -0.41067 -0.40526 -0.40313 -0.35465 -0.34273 -0.31945 -0.27471 -0.26914 -0.26693 -0.24079 -0.23352 -0.22173 -0.06777 -0.05925 -0.03085 -0.00402 0.03061 0.06932 0.08140 0.10179 0.13566 0.14941 0.18271 0.20036 0.23608 0.25046 0.26072 0.30216 0.30904 0.31500 0.31976 0.34122 0.35065 0.35523 0.39515 0.39754 0.40138 0.41024 0.42308 0.45587 0.47676 0.48698 0.51775 0.56928 0.58158 0.61216 0.63366 0.63648 0.67920 0.69567 0.70278 0.71281 0.71869 0.74554 0.79641 0.81735 0.86747 0.88365 0.93850 0.94675 0.98837 1.03026 1.08376 1.17705 1.24272 1.25797 1.38824 1.43760 5.86798 5.87943 5.89530 5.89713 5.90368 5.91201 8.74032 8.86336 22.25246 22.46370 22.49500 22.63261 22.69105 31.45289 31.51153 217.63173 217.77401 1 2 3 4 5 6 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102 103 104 105 106 107 108 109 110 111 112 113 114 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74385 1.22400 0.97479 1.01016 1.09261 0.91788 1.79779 1.78747 1.80204 0.22756 0.22844 0.22786 0.86166 0.72906 0.90886 0.85831 0.65898 0.97327 0.74385 1.22400 0.97479 1.01016 1.09261 0.91788 1.79764 1.78762 1.80204 0.22758 0.22843 0.22786 0.85977 0.73095 0.90886 0.85560 0.66171 0.97328 1.15962 0.83046 0.87896 0.71692 1.15420 0.91056 0.90442 0.25064 -0.21676 0.28321 1.15902 0.83141 0.81289 0.75453 0.95087 0.99101 1.21661 0.18162 0.22415 0.54708 1.17448 0.81417 0.77609 0.26416 0.84005 0.94743 0.75935 -0.06577 -0.19548 0.18414 1.17427 0.81419 0.74315 0.51891 0.89236 0.92206 0.83621 -0.01346 0.13598 0.25552 1.17427 0.81419 0.74316 0.51889 0.89198 0.92246 0.83621 -0.01505 0.13758 0.25551 1.17445 0.81415 0.75933 0.57335 0.89344 0.81560 0.81758 0.17879 -0.00513 0.23127 1.17445 0.81415 0.75933 0.57333 0.89270 0.81635 0.81758 0.17747 -0.00382 0.23126 0.50894 0.23705 0.50894 0.23704 0.49239 0.18499 0.49240 0.18499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N C C C C C H H H H -0.024592 -0.024612 0.127768 -0.669192 0.501369 -0.279189 -0.279196 -0.252815 -0.252792 0.254004 0.254016 0.322617 0.322613 0.00000 2.79262440e+00 1.07291832e-02 -2.18336530e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0981 0.0273 -0.0006 7.0982 -56.9911 -65.9061 -68.5300 0.0345 -0.0010 0.0000 6.8180 -2.0970 -4.7209 0.0345 -0.0010 0.0000 122.0914 0.4513 -0.0020 38.4801 0.1752 -0.0066 14.1184 0.0565 -0.0019 0.0023 -820.0659 -1376.2901 -72.8114 1.0001 0.0181 1.1235 -0.0794 0.0385 -0.0831 -360.6900 -192.3149 -249.5918 -0.0237 0.0076 0.2170 0 -1221.9930357 4.22E-9 2.781E-4 5.068979,-1.5590934,-3.5098856,0.0256362,-0.0007434,-0.0000252 C01 [X(C5H4Cl2N2)] 2.7926244 0.0107292 -0.0002183 @ -0.000196098 -0.000193117 -0.000003367 -0.000197282 0.000193229 -0.000000401 0.000384898 0.000001888 -0.000005921 0.000589064 0.000001829 -0.000001961 -0.001260961 -0.000006788 0.000001258 0.000256245 0.000172587 -0.000006703 0.000261860 -0.000168228 0.000003379 0.000129955 0.000497698 0.000016194 0.000133969 -0.000494851 -0.000002161 0.000023054 0.000150338 -0.000000337 0.000026057 -0.000151379 -0.000000700 -0.000075069 -0.000000874 0.000000997 -0.000075690 -0.000002333 -0.000000278 158.97289999999998 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:13ClClN2NC3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s1s3s6;s2s3s7;s6;s7;s4;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000137652 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H4Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.97289999999998 0 1 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:13ClClN2NC3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s1s3s6;s2s3s7;s6;s7;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27301.inp" -scrdir="/scratch/" chk=000137652-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137652 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001260 0.000278 0.002576 0.001017 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.560015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.1076894728 114 256 114 41 41 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 0 158.97289999999998 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:13ClClN2NC3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s1s3s6;s2s3s7;s6;s7;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 5.398785 0.000000 2.709772 2.709867 0.000000 5.220294 5.220173 4.230629 0.000000 4.099972 4.099905 2.848406 1.382222 0.000000 2.772957 4.574428 2.441547 2.448168 1.430310 0.000000 4.574404 2.772864 2.441529 2.448145 1.430295 2.451708 0.000000 1.824876 3.955713 1.344496 3.699310 2.422236 1.402478 2.749619 0.000000 3.955633 1.824904 1.344488 3.699272 2.422208 2.749613 1.402450 2.281463 0.000000 2.894952 5.665526 3.413909 2.727749 2.209133 1.092797 3.459044 2.175220 3.841140 0.000000 5.665484 2.894681 3.413839 2.727794 2.209161 3.459065 1.092786 3.841131 2.175128 4.393207 0.000000 6.136871 5.314664 4.832464 1.016462 2.094820 3.373273 2.665281 4.514961 4.050469 3.740890 2.516745 0.000000 5.314829 6.136767 4.832468 1.016459 2.094811 2.665295 3.373244 4.050506 4.514923 2.516683 3.740931 1.743728 0.000000 C5H4Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 158.97289999999998 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.2/rA:13ClClN2NC3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s1s3s6;s2s3s7;s6;s7;s4;s4;/rC:;;;;;;;;;;;;; 1.3530950 0.8592398 0.5255231 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= 2485 NPrTT= 12134 LenC2= 2269 LenP2D= 7872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 110 111 111 111 111 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1221.83095519567 -1221.82401251994 0.006942675729 -1221.97051243268 -0.146499912735 -1221.96224424776 0.008268184912 -1221.98291638376 -0.020672136000 -1221.99270050227 -0.009784118508 -1221.99283975893 -0.000139256660 -1221.99285127411 -0.000011515177 -1221.99285240922 -0.000001135114 -1221.99303563998 -0.000183230758 -1221.99303580558 -0.000000165604 -1221.99303576724 0.000000038342 -1221.99303581724 -0.000000050002 -1221.99303581727 -0.000000000023 -1221.99303581736 -0.000000000089 -1221.99303581736 -0.000000000004 -1221.99303582 16 1.218002308303e+03 -3.971814840887e+03 9.907118072938e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22482830. IVT= 59344 IEndB= 59344 NGot= 2818572288 MDV= 2797025655 LenX= 2797025655 LenY= 2797012218 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= 6555 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= 2818572040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22463838. 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= 6555 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= 7.13D-15 2.38D-09 XBig12= 2.61D+02 1.15D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.13D-15 2.38D-09 XBig12= 8.28D+01 2.32D+00. 39 vectors produced by pass 2 Test12= 7.13D-15 2.38D-09 XBig12= 7.57D-01 2.28D-01. 39 vectors produced by pass 3 Test12= 7.13D-15 2.38D-09 XBig12= 2.76D-03 9.70D-03. 34 vectors produced by pass 4 Test12= 7.13D-15 2.38D-09 XBig12= 4.18D-07 1.53D-04. 9 vectors produced by pass 5 Test12= 7.13D-15 2.38D-09 XBig12= 9.64D-11 1.57D-06. 2 vectors produced by pass 6 Test12= 7.13D-15 2.38D-09 XBig12= 1.63D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 201 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.094 0.001 108.960 0.009 -0.006 33.035 223.132 0.003 225.939 0.020 -0.013 45.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT196.300S 2017-07-11T21:56:41.000+02:00 -100.70475 -100.70475 -14.04664 -14.02085 -10.00828 -10.00827 -9.99774 -9.93631 -9.93629 -9.18378 -9.18375 -7.00961 -7.00961 -6.99603 -6.99603 -6.99520 -6.99519 -0.91454 -0.87714 -0.79829 -0.76205 -0.74038 -0.68709 -0.59399 -0.59151 -0.52404 -0.49800 -0.45015 -0.44866 -0.41067 -0.40526 -0.40313 -0.35465 -0.34273 -0.31945 -0.27471 -0.26914 -0.26693 -0.24079 -0.23352 -0.22173 -0.06777 -0.05925 -0.03085 -0.00402 0.03061 0.06932 0.08140 0.10179 0.13566 0.14941 0.18271 0.20036 0.23608 0.25046 0.26072 0.30216 0.30904 0.31500 0.31976 0.34122 0.35065 0.35523 0.39515 0.39754 0.40138 0.41024 0.42308 0.45587 0.47676 0.48698 0.51775 0.56928 0.58158 0.61216 0.63366 0.63648 0.67920 0.69567 0.70278 0.71281 0.71869 0.74554 0.79641 0.81735 0.86747 0.88365 0.93850 0.94675 0.98837 1.03027 1.08376 1.17705 1.24272 1.25797 1.38824 1.43760 5.86798 5.87943 5.89530 5.89713 5.90368 5.91201 8.74032 8.86336 22.25246 22.46370 22.49500 22.63261 22.69105 31.45288 31.51153 217.63173 217.77401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N N C C C C C H H H H -0.024592 -0.024611 0.127768 -0.669193 0.501369 -0.279186 -0.279197 -0.252809 -0.252798 0.254002 0.254018 0.322617 0.322613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl N N C C C C C -0.024592 -0.024611 0.127768 -0.023963 0.501369 -0.025184 -0.025179 -0.252809 -0.252798 0.00000 -1.20168865e-04 -2.79264493e+00 2.18366496e-04 1.18093770e+02 6.96181923e-04 1.08959598e+02 9.46881732e-03 -5.67304432e-03 3.30349033e+01 -9.2196 0.0009 0.0012 0.0024 6.8440 11.4131 144.1060 167.6314 188.5595 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 144.1055 167.6303 188.5595 220.4832 248.2480 359.8210 413.6394 415.5639 452.1435 463.6646 519.6224 565.1928 598.4722 707.8826 767.2476 842.3139 844.6059 902.5445 950.1061 1038.2041 1075.8707 1159.4189 1315.1016 1342.2436 1410.3174 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