Gaussian 09 GINC-KIMIK2069 CBGUSER 000238019 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.7667830000001 0 1 AuxInfo=1/0/N:1,2,3,4,11,12,10,9,8,6,7,5/E:(1,2,3,4)(5,6)(8,9)(10,11)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:16ClClClClP4P4P4N2N2N2NNHHHH/rB:;;;;s1s2;s3s4;s5s7;s5s6;s6s7;s5;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30677.inp" -scrdir="/scratch/" chk=000238019.chk nprocshared=4 mem=3GB #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 000238019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 31 31 31 14 14 14 14 14 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 2 2 2 2 2 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 5 6 6 7 7 11 11 12 12 6 6 7 7 8 9 11 12 9 10 8 10 13 14 15 16 1.9877 1.9883 1.9875 1.9884 1.6944 1.6943 1.7496 1.7475 1.6645 1.6764 1.6645 1.6764 1.0322 1.0322 1.0291 1.029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 8 8 9 9 11 1 1 1 2 2 9 3 3 3 4 4 8 5 5 6 5 5 13 5 5 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 11 11 11 12 12 12 9 11 12 11 12 12 2 9 10 9 10 10 4 8 10 8 10 10 7 6 7 13 14 14 15 16 16 114.9627 108.7226 108.5282 108.7269 108.5389 107.0843 101.0721 107.956 109.367 111.3215 108.1896 117.6473 101.0725 107.9647 109.3697 111.3171 108.1833 117.6467 121.0712 121.0722 122.0307 114.9529 114.9554 107.8896 115.8647 115.8716 108.158 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|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 D25 D26 D27 D28 D29 D30 9 11 12 8 11 12 8 8 9 9 12 12 8 8 9 9 11 11 1 2 10 1 2 9 3 4 10 3 4 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 7 7 7 6 6 6 13 14 13 14 13 14 15 16 15 16 15 16 5 5 5 7 7 7 5 5 5 6 6 6 26.366 148.4865 -95.3627 -26.3624 -148.4805 95.3605 0.1759 -125.9979 126.0081 -0.1656 -116.9006 116.9257 -53.0212 178.6609 -178.602 53.08 64.183 -64.1349 136.5037 -113.4244 12.22 -120.2888 130.4564 3.2865 -136.5211 113.4041 -12.2268 120.3061 -130.4404 -3.2828 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|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 83 100 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 16 16 16 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= 5886 NPrTT= 25908 LenC2= 4841 LenP2D= 13580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.15D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00370 0.00719 0.01435 0.01462 0.01704 0.02455 0.02496 0.07684 0.07744 0.08080 0.09724 0.11106 0.11791 0.14148 0.15327 0.15989 0.15998 0.16000 0.16360 0.17908 0.18134 0.18798 0.21121 0.21137 0.21486 0.24304 0.24628 0.30438 0.32753 0.34486 0.35961 0.36051 0.36146 0.36367 0.38253 0.39638 0.39735 0.42115 0.42449 0.42787 0.42925 0.44110 RFO step: Lambda=-4.69923328D-07. 1 2 3 0.00097382 0.00000180 0.00000000 0.00001509 0.00001499 0.00001499 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 4.20815 4.25314 4.20968 4.25241 3.29806 3.29810 3.21028 3.23778 3.20299 3.23458 3.20223 3.23506 1.92671 1.92674 1.92808 1.92803 2.08761 1.82346 1.85295 1.82240 1.85474 2.03383 1.72262 1.84803 1.94593 1.98282 1.81823 2.10933 1.72197 1.84821 1.94660 1.98150 1.81877 2.10971 1.98742 1.98666 2.08801 2.08152 2.08156 2.07111 2.09942 2.10085 2.05640 0.64690 2.67606 -1.44778 -0.65130 -2.68102 1.44248 0.29673 -2.50947 2.50264 -0.30355 -1.74116 1.73583 -0.57119 2.82106 -2.81139 0.58087 1.45035 -1.44058 2.46834 -1.94357 0.23673 -2.03648 2.40550 0.15048 -2.46086 1.95229 -0.22781 2.03288 -2.40933 -0.15536 0.00016 -0.00020 0.00015 -0.00019 0.00010 0.00009 0.00006 -0.00015 0.00005 0.00006 0.00006 0.00005 0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00006 -0.00005 0.00001 0.00001 0.00008 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00007 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00004 0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00038 -0.00037 0.00036 -0.00035 0.00026 0.00026 -0.00033 -0.00054 -0.00005 0.00021 -0.00005 0.00019 0.00007 0.00007 0.00001 0.00001 0.00003 -0.00013 0.00012 -0.00017 0.00014 -0.00002 -0.00073 0.00020 0.00002 0.00048 0.00009 -0.00017 -0.00068 0.00023 -0.00004 0.00042 0.00008 -0.00013 -0.00015 -0.00011 0.00020 -0.00026 -0.00032 -0.00077 0.00041 0.00040 -0.00055 0.00032 0.00003 0.00000 -0.00029 -0.00002 0.00002 -0.00221 0.00225 -0.00233 0.00214 -0.00227 0.00220 0.00104 -0.00094 0.00084 -0.00114 0.00096 -0.00102 0.00017 -0.00037 0.00009 -0.00015 0.00064 0.00002 -0.00023 0.00027 -0.00017 0.00021 -0.00055 0.00003 0.00033 -0.00049 0.00029 -0.00047 0.00014 0.00013 0.00074 -0.00017 0.00022 -0.00003 0.00023 -0.00003 0.00010 0.00011 -0.00002 -0.00002 -0.00035 0.00012 0.00028 0.00012 0.00025 -0.00049 0.00013 -0.00018 0.00015 0.00023 -0.00024 -0.00005 0.00016 -0.00017 0.00013 0.00021 -0.00024 -0.00003 0.00018 0.00020 -0.00006 -0.00016 -0.00019 -0.00029 0.00000 0.00001 0.00009 0.00000 0.00004 -0.00033 0.00002 -0.00002 0.00036 -0.00100 0.00119 -0.00129 0.00090 -0.00116 0.00103 0.00018 -0.00031 0.00029 -0.00021 0.00024 -0.00025 -0.00019 -0.00003 -0.00019 0.00067 0.00058 0.00053 0.00015 -0.00003 0.00014 -0.00065 -0.00054 -0.00050 0.00071 -0.00086 0.00066 -0.00082 0.00041 0.00040 0.00041 -0.00071 0.00017 0.00018 0.00018 0.00015 0.00017 0.00018 -0.00001 -0.00001 -0.00030 -0.00001 0.00040 -0.00006 0.00039 -0.00051 -0.00060 0.00002 0.00017 0.00070 -0.00016 -0.00020 -0.00053 0.00005 0.00009 0.00062 -0.00016 -0.00014 0.00007 0.00014 0.00016 -0.00041 -0.00050 -0.00106 0.00047 0.00047 -0.00040 0.00032 0.00007 -0.00033 -0.00027 -0.00004 0.00038 -0.00322 0.00343 -0.00361 0.00305 -0.00343 0.00322 0.00123 -0.00124 0.00111 -0.00135 0.00120 -0.00126 -0.00001 -0.00040 -0.00010 0.00053 0.00123 0.00054 -0.00009 0.00024 -0.00003 -0.00044 -0.00108 -0.00047 4.20886 4.25228 4.21034 4.25160 3.29847 3.29849 3.21069 3.23706 3.20315 3.23476 3.20241 3.23521 1.92689 1.92692 1.92806 1.92802 2.08731 1.82345 1.85335 1.82234 1.85513 2.03332 1.72202 1.84805 1.94610 1.98353 1.81808 2.10913 1.72144 1.84826 1.94669 1.98212 1.81861 2.10956 1.98749 1.98680 2.08818 2.08111 2.08106 2.07005 2.09989 2.10132 2.05600 0.64722 2.67613 -1.44811 -0.65157 -2.68106 1.44286 0.29351 -2.50603 2.49904 -0.30050 -1.74460 1.73905 -0.56997 2.81983 -2.81027 0.57952 1.45155 -1.44184 2.46833 -1.94397 0.23663 -2.03595 2.40673 0.15103 -2.46095 1.95253 -0.22784 2.03245 -2.41041 -0.15583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000056 0.003037 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.344059e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 5 6 6 7 7 11 11 12 12 6 6 7 7 8 9 11 12 9 10 8 10 13 14 15 16 2.2269 2.2507 2.2277 2.2503 1.7453 1.7453 1.6988 1.7134 1.6949 1.7117 1.6945 1.7119 1.0196 1.0196 1.0203 1.0203 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 8 8 9 9 11 1 1 1 2 2 9 3 3 3 4 4 8 5 5 6 5 5 13 5 5 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 9 10 11 11 11 12 12 12 9 11 12 11 12 12 2 9 10 9 10 10 4 8 10 8 10 10 7 6 7 13 14 14 15 16 16 119.6113 104.4768 106.1663 104.4158 106.2688 116.5299 98.699 105.8845 111.4936 113.6074 104.1771 120.8556 98.6617 105.8944 111.5319 113.5314 104.208 120.8773 113.8707 113.8271 119.6343 119.2622 119.2644 118.6656 120.2881 120.3698 117.8229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 9 11 12 8 11 12 8 8 9 9 12 12 8 8 9 9 11 11 1 2 10 1 2 9 3 4 10 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 10 10 10 8 8 8 10 10 7 7 7 6 6 6 13 14 13 14 13 14 15 16 15 16 15 16 5 5 5 7 7 7 5 5 5 6 6 37.0646 153.3271 -82.9519 -37.3168 -153.6111 82.6481 17.0013 -143.782 143.3909 -17.3923 -99.7613 99.4555 -32.727 161.635 -161.0807 33.2813 83.0987 -82.5393 141.4257 -111.3582 13.5639 -116.6817 137.8249 8.6221 -140.9969 111.8582 -13.0526 116.4755 -138.0444 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.7667830000001 AuxInfo=1/0/N:1,2,3,4,11,12,10,9,8,6,7,5/E:(1,2,3,4)(5,6)(8,9)(10,11)/CRV:7.2,8.2,9.2,10.4,11.4,12.4/rA:16ClClClClP4P4P4N2N2N2NNHHHH/rB:;;;;s1s2;s3s4;s5s7;s5s6;s6s7;s5;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.069517 0.000000 5.002797 5.955448 0.000000 5.955472 5.206207 3.069508 0.000000 4.426764 4.279490 4.426955 4.279331 0.000000 1.987661 1.988269 4.315451 4.384243 2.924487 0.000000 4.315358 4.384385 1.987522 1.988387 2.924513 2.932799 0.000000 4.801615 4.899793 2.960000 3.021696 1.694396 3.339291 1.664518 0.000000 2.959972 3.021689 4.801855 4.899594 1.694330 1.664537 3.339307 2.857430 0.000000 2.995142 2.973932 2.995092 2.973933 3.331744 1.676353 1.676377 2.858394 2.858399 0.000000 5.334470 5.746215 5.334753 5.746085 1.749574 4.302303 4.302291 2.799123 2.799147 4.854472 0.000000 5.641203 4.497683 5.641039 4.497072 1.747533 3.858155 3.858000 2.794047 2.794182 4.239476 2.812704 0.000000 5.822954 6.501829 5.055730 5.795105 2.377013 4.890656 4.361577 2.809692 3.558632 5.179545 1.032204 3.515990 0.000000 5.055437 5.795243 5.823219 6.501699 2.377021 4.361638 4.890615 3.558554 2.809803 5.179549 1.032176 3.516164 1.668948 0.000000 6.559432 5.443488 5.889219 4.576570 2.383699 4.763991 4.219527 3.021345 3.727404 4.911250 3.106782 1.029105 3.599229 3.967175 0.000000 5.890139 4.578080 6.559494 5.443048 2.383708 4.220385 4.764108 3.727274 3.022010 4.911802 3.106457 1.029008 3.966631 3.599287 1.666715 0.000000 0.4633402 0.3377536 0.2801736 -76.53903 -76.52676 -14.02905 -14.02120 -14.01181 -14.00704 -14.00703 -9.22306 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10PX 10PY 10PZ 7 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74388 1.22396 0.97460 1.01140 1.09397 0.91682 1.79805 1.79781 1.79274 0.22700 0.22689 0.22741 0.87118 0.86965 0.80424 0.85859 0.84210 0.73024 0.74388 1.22396 0.97463 1.01139 1.09374 0.91686 1.79549 1.80186 1.79125 0.22708 0.22668 0.22748 0.83993 0.91997 0.78555 0.80594 0.91925 0.70195 0.74388 1.22396 0.97460 1.01140 1.09396 0.91685 1.79712 1.79728 1.79420 0.22702 0.22692 0.22736 0.85996 0.86307 0.82210 0.83840 0.83260 0.75978 0.74388 1.22396 0.97462 1.01139 1.09374 0.91683 1.79742 1.80175 1.78943 0.22698 0.22670 0.22758 0.86406 0.91840 0.76297 0.84275 0.91809 0.66636 0.74216 1.22748 0.95219 1.03008 1.00697 0.28459 1.82955 1.83162 1.83031 0.16588 0.16530 0.16560 0.55844 0.58135 0.56957 0.23499 0.28015 0.32933 0.74221 1.22738 0.95249 1.02801 1.01638 0.48170 1.83210 1.83216 1.83062 0.16326 0.16397 0.16243 0.60474 0.60346 0.60661 0.36461 0.41359 0.40093 0.74221 1.22738 0.95248 1.02801 1.01634 0.48178 1.83202 1.83218 1.83068 0.16342 0.16388 0.16237 0.60312 0.60403 0.60761 0.37032 0.40899 0.40016 1.15969 0.83056 0.83866 0.96374 0.98525 0.88823 1.08298 0.34348 0.18541 0.44615 1.15969 0.83056 0.83866 0.96373 0.97975 0.89732 1.07943 0.32483 0.20169 0.44860 1.15975 0.83048 0.84610 0.95393 0.83733 1.02582 1.07921 0.02470 0.41050 0.43909 1.15935 0.83110 0.82787 0.85894 0.97136 1.11289 0.99688 0.23157 0.51712 0.32891 1.15934 0.83112 0.82856 0.84749 0.96875 1.08178 1.03348 0.20979 0.42143 0.39765 0.48293 0.17326 0.48294 0.17326 0.48721 0.18428 0.48725 0.18424 0.1920 4.1403 1.2869 4.3400 -125.1652 -115.3705 -117.0144 -0.1830 0.3017 -0.2619 -5.9819 3.8129 2.1690 -0.1830 0.3017 -0.2619 45.2124 177.6319 33.5895 15.3082 45.0459 0.2504 16.6953 68.9255 1.3421 1.3758 -2625.0356 -1908.2376 -964.2439 -4.3210 46.5162 -16.9936 -93.5215 40.1590 11.7326 -725.6593 -585.4949 -417.0716 -14.9429 14.9587 -0.4297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.7667830000001 AuxInfo=1/0/N:1,3,11,12,10,9,8,6,7,5;2;4/E:(1,2)(3,4)(6,7)(8,9);;/CRV:5.2,6.2,7.2,10.4;;/rA:16ClCl0ClCl0P4PPN2N2N2NNHHHH/rB:;;;;s1;s3;s5s7;s5s6;s6s7;s5;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.397118 0.000000 5.303716 6.398312 0.000000 6.397244 5.542029 3.396490 0.000000 4.641124 4.483188 4.638679 4.487817 0.000000 2.226857 2.250664 4.544547 4.634122 2.882516 0.000000 4.545377 4.632133 2.227668 2.250280 2.882881 2.959434 0.000000 5.092311 5.261438 3.146685 3.313625 1.745258 3.435675 1.694548 0.000000 3.146083 3.315676 5.086236 5.266022 1.745278 1.694948 3.434733 3.016955 0.000000 3.268309 3.143618 3.269937 3.144116 3.300224 1.711667 1.711919 2.963053 2.962862 0.000000 5.500183 5.902970 5.494941 5.906018 1.698807 4.221460 4.221022 2.722908 2.721801 4.812709 0.000000 5.680630 4.386149 5.682067 4.396136 1.713357 3.595077 3.597248 2.765257 2.767130 3.890577 2.902019 0.000000 6.190696 6.764400 5.381096 6.005918 2.370392 4.963191 4.408898 2.776179 3.603869 5.301328 1.019573 3.518478 0.000000 5.389006 6.004490 6.186918 6.768233 2.370427 4.410879 4.964120 3.606572 2.775756 5.302837 1.019587 3.516469 1.753972 0.000000 6.534997 5.143217 5.784057 4.106183 2.395814 4.397258 3.765458 2.909694 3.709066 4.362214 3.418358 1.020295 3.794410 4.176944 0.000000 5.786766 4.103446 6.540009 5.159005 2.396694 3.769550 4.404008 3.709083 2.916186 4.368993 3.415498 1.020271 4.175658 3.788854 1.747480 0.000000 0.4339929 0.2974582 0.2621136 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= 177 177 177 177 177 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 5886 NPrTT= 25908 LenC2= 4759 LenP2D= 13318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.46D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3138.37936423540 -3137.63217170443 0.747192530962 -3138.77373253798 -1.141560833545 -3138.96883559412 -0.195103056138 -3139.03348923242 -0.064653638305 -3139.08035552439 -0.046866291970 -3139.08273619092 -0.002380666534 -3139.08353627264 -0.000800081716 -3139.08355136498 -0.000015092339 -3139.08355359131 -0.000002226330 -3139.08362646947 -0.000072878165 -3139.08362727695 -0.000000807475 -3139.08362685230 0.000000424650 -3139.08362740379 -0.000000551488 -3139.08362742429 -0.000000020504 -3139.08362742677 -0.000000002481 -3139.08362742689 -0.000000000118 -3139.08362742692 -0.000000000029 -3139.08362742694 -0.000000000016 -3139.08362743 19 3.131048215667e+03 -1.085931273968e+04 2.883354800931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136788. IVT= 122358 IEndB= 122358 NGot= 402653184 MDV= 257682117 LenX= 257682117 LenY= 257647820 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.55322674e-02 1.62893527e+00 5.06315266e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 15 15 15 7 7 7 7 7 1 1 1 1 -0.039481189 -0.039804388 0.062052573 -0.050658271 -0.009502229 -0.068098377 0.043786173 -0.042242364 0.057474518 0.042120473 -0.012198083 -0.073221287 -0.000101444 0.007607168 -0.006794433 0.081084431 0.046086661 0.004743473 -0.077198837 0.050607158 0.013426401 0.011308426 0.012012962 0.004773385 -0.010032383 0.012427068 0.005989563 -0.000656105 -0.011393027 -0.004475822 0.000621923 -0.009808412 0.016339421 0.000392135 0.007636587 0.001678026 0.002855814 0.000883921 -0.007915222 -0.003648555 0.001086507 -0.007500922 0.004046135 -0.006847077 0.000530051 -0.004438723 -0.006552453 0.000998652 0.081084431 0.031468786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3139.15874615447 -3139.15900254775 -0.000256393282 -3139.15895762040 0.000044927356 -3139.15901572784 -0.000058107440 -3139.15901663869 -0.000000910859 -3139.15901822360 -0.000001584907 -3139.15925084108 -0.000232617481 -3139.15925152954 -0.000000688456 -3139.15925130867 0.000000220865 -3139.15925158264 -0.000000273967 -3139.15925159882 -0.000000016180 -3139.15925160264 -0.000000003822 -3139.15925160296 -0.000000000317 -3139.15925160300 -0.000000000045 -3139.15925160303 -0.000000000030 -3139.15925160305 -0.000000000017 -3139.15925160 16 3.129639378036e+03 -1.070943559819e+04 2.809610630373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136788. IVT= 122358 IEndB= 122358 NGot= 402653184 MDV= 257682117 LenX= 257682117 LenY= 257647820 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74390 1.22393 0.97498 1.01194 1.09777 0.92279 1.79713 1.79586 1.79271 0.22828 0.22825 0.22870 0.84458 0.82964 0.78685 0.90040 0.86986 0.80871 0.74389 1.22394 0.97489 1.01213 1.09498 0.92405 1.79461 1.80191 1.78923 0.22858 0.22787 0.22922 0.81073 0.90717 0.73877 0.85952 0.98238 0.76077 0.74390 1.22393 0.97498 1.01195 1.09769 0.92285 1.79628 1.79521 1.79420 0.22835 0.22832 0.22857 0.83357 0.82106 0.80630 0.88549 0.85961 0.83436 0.74389 1.22394 0.97489 1.01213 1.09506 0.92397 1.79676 1.80181 1.78719 0.22835 0.22789 0.22943 0.83933 0.90570 0.71170 0.89458 0.98115 0.72645 0.74216 1.22747 0.95222 1.03026 0.99987 0.29403 1.82969 1.83135 1.83063 0.16521 0.16564 0.16553 0.57046 0.57355 0.57270 0.19611 0.33651 0.29212 0.74232 1.22721 0.95519 1.02707 1.01639 0.54476 1.82938 1.83030 1.82814 0.16557 0.16524 0.16554 0.54688 0.56476 0.53624 0.34772 0.32496 0.45009 0.74232 1.22721 0.95519 1.02709 1.01617 0.54495 1.82933 1.83026 1.82822 0.16561 0.16523 0.16553 0.54740 0.56382 0.53649 0.33777 0.32717 0.45857 1.16002 0.83019 0.86945 1.00742 0.93515 0.88301 1.03520 0.33245 0.22455 0.41779 1.16002 0.83019 0.86965 1.00752 0.93075 0.89165 1.03038 0.31880 0.23799 0.41789 1.16006 0.83015 0.87659 0.99660 0.81489 1.01326 1.01625 0.08952 0.41455 0.42536 1.15906 0.83150 0.80413 0.82300 0.98975 1.13295 1.03629 0.28858 0.47650 0.36609 1.15912 0.83144 0.80633 0.81487 0.98595 1.17858 0.98005 0.27303 0.51487 0.31502 0.47747 0.14273 0.47750 0.14282 0.48046 0.15523 0.48052 0.15548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl P P P N N N N N H H H H -0.086287 -0.104653 -0.086627 -0.104199 1.224517 0.732236 0.731675 -0.695250 -0.694856 -0.637230 -0.907850 -0.859270 0.379796 0.379681 0.364312 0.364004 0.00000 9.30363075e-02 2.62675494e+00 3.47643876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2365 6.6765 0.8836 6.7389 -132.3669 -113.8389 -118.3220 -0.2530 0.6497 -0.6255 -10.8576 7.6704 3.1873 -0.2530 0.6497 -0.6255 48.7849 173.4656 26.5008 15.1150 54.2828 3.6595 16.3493 76.6233 16.8960 1.7540 -2990.5979 -1843.2344 -1138.1879 -2.5633 49.3874 -6.2595 -28.2991 44.5928 -17.0597 -779.9003 -673.8543 -414.4970 -23.7300 18.6428 0.9496 0 -3139.1592516 4.346E-9 9.756E-5 -8.0723649,5.7027185,2.3696464,-0.1880823,0.4830508,-0.4650489 C01 [X(Cl4H4N5P3)] 0.0930363 2.6267549 0.3476439 @ -0.000099463 -0.000076872 0.000107682 0.000116276 -0.000024176 0.000175777 0.000084368 -0.000090573 0.000082407 -0.000108218 -0.000027539 0.000168058 -0.000013047 0.000045639 -0.000241711 -0.000111087 0.000075786 -0.000243791 0.000071829 0.000051738 -0.000242515 0.000057170 -0.000019162 0.000058635 -0.000038198 -0.000011898 0.000065739 -0.000002616 -0.000012874 -0.000057063 0.000009698 0.000118628 -0.000131841 0.000016331 0.000046382 0.000228586 0.000018589 -0.000011622 0.000058330 0.000000733 -0.000006872 0.000058358 -0.000028083 -0.000028815 -0.000042502 0.000025718 -0.000027770 -0.000044149 304.7667830000001 AuxInfo=1/0/N:1,3,11,12,10,9,8,6,7,5;2;4/E:(1,2)(3,4)(6,7)(8,9);;/CRV:5.2,6.2,7.2,10.4;;/rA:16ClCl0ClCl0P4PPN2N2N2NNHHHH/rB:;;;;s1;s3;s5s7;s5s6;s6s7;s5;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000238019 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(Cl4H4N5P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.7667830000001 0 1 AuxInfo=1/0/N:1,3,11,12,10,9,8,6,7,5;2;4/E:(1,2)(3,4)(6,7)(8,9);;/CRV:5.2,6.2,7.2,10.4;;/rA:16ClCl0ClCl0P4PPN2N2N2NNHHHH/rB:;;;;s1;s3;s5s7;s5s6;s6s7;s5;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31243.inp" -scrdir="/scratch/" chk=000238019-Freq.chk nprocshared=4 mem=3GB #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 000238019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 31 31 31 14 14 14 14 14 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 2 2 2 2 2 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000135 0.032805 0.011340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.414956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.0263306828 184 388 184 76 76 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.7667830000001 AuxInfo=1/0/N:1,3,11,12,10,9,8,6,7,5;2;4/E:(1,2)(3,4)(6,7)(8,9);;/CRV:5.2,6.2,7.2,10.4;;/rA:16ClCl0ClCl0P4PPN2N2N2NNHHHH/rB:;;;;s1;s3;s5s7;s5s6;s6s7;s5;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 3.397118 0.000000 5.303717 6.398313 0.000000 6.397244 5.542029 3.396490 0.000000 4.641124 4.483188 4.638680 4.487817 0.000000 2.226856 2.250664 4.544546 4.634122 2.882516 0.000000 4.545377 4.632133 2.227668 2.250280 2.882880 2.959433 0.000000 5.092311 5.261439 3.146685 3.313626 1.745258 3.435674 1.694548 0.000000 3.146083 3.315676 5.086237 5.266022 1.745278 1.694948 3.434733 3.016955 0.000000 3.268310 3.143619 3.269937 3.144115 3.300224 1.711667 1.711918 2.963053 2.962862 0.000000 5.500183 5.902970 5.494941 5.906018 1.698807 4.221460 4.221021 2.722907 2.721801 4.812709 0.000000 5.680629 4.386149 5.682067 4.396136 1.713357 3.595076 3.597247 2.765257 2.767129 3.890577 2.902020 0.000000 6.190696 6.764401 5.381096 6.005918 2.370393 4.963191 4.408897 2.776179 3.603870 5.301329 1.019573 3.518478 0.000000 5.389005 6.004490 6.186918 6.768233 2.370427 4.410879 4.964120 3.606572 2.775756 5.302838 1.019588 3.516470 1.753973 0.000000 6.534997 5.143217 5.784057 4.106182 2.395814 4.397258 3.765458 2.909694 3.709067 4.362214 3.418358 1.020296 3.794410 4.176945 0.000000 5.786765 4.103446 6.540009 5.159004 2.396693 3.769549 4.404007 3.709082 2.916186 4.368993 3.415498 1.020271 4.175658 3.788854 1.747481 0.000000 Cl4H4N5P3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.7667830000001 AuxInfo=1/0/N:1,3,11,12,10,9,8,6,7,5;2;4/E:(1,2)(3,4)(6,7)(8,9);;/CRV:5.2,6.2,7.2,10.4;;/rA:16ClCl0ClCl0P4PPN2N2N2NNHHHH/rB:;;;;s1;s3;s5s7;s5s6;s6s7;s5;s5;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.4339930 0.2974582 0.2621136 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= 5886 NPrTT= 25908 LenC2= 4759 LenP2D= 13318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.46D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3138.47436477963 -3138.57525579329 -0.100891013667 -3138.53237437648 0.042881416810 -3137.56308781577 0.969286560708 -3137.56339440761 -0.000306591833 -3136.50698308258 1.056411325025 -3137.15364533745 -0.646662254871 -3133.07264889322 4.080996444229 -3138.89693020276 -5.824281309540 -3139.00079614680 -0.103865944038 -3139.10226526705 -0.101469120247 -3139.15202366857 -0.049758401525 -3139.15737533521 -0.005351666631 -3139.15870295926 -0.001327624058 -3139.15912543737 -0.000422478108 -3139.15922999130 -0.000104553928 -3139.15926940471 -0.000039413409 -3139.15927923165 -0.000009826945 -3139.15928054812 -0.000001316463 -3139.15928066600 -0.000000117885 -3139.15928066801 -0.000000002012 -3139.15928067081 -0.000000002793 -3139.15928067093 -0.000000000127 -3139.15928067089 0.000000000044 -3139.15928067 24 3.129639290161e+03 -1.070943558429e+04 2.809610682777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137080. IVT= 122650 IEndB= 122650 NGot= 402653184 MDV= 257681825 LenX= 257681825 LenY= 257647528 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= 17020 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148019666. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.61D-14 1.96D-09 XBig12= 5.82D+02 1.20D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.61D-14 1.96D-09 XBig12= 1.76D+02 2.77D+00. 48 vectors produced by pass 2 Test12= 1.61D-14 1.96D-09 XBig12= 3.51D+00 3.51D-01. 48 vectors produced by pass 3 Test12= 1.61D-14 1.96D-09 XBig12= 6.38D-03 1.49D-02. 48 vectors produced by pass 4 Test12= 1.61D-14 1.96D-09 XBig12= 4.26D-06 3.68D-04. 16 vectors produced by pass 5 Test12= 1.61D-14 1.96D-09 XBig12= 1.12D-09 5.38D-06. 3 vectors produced by pass 6 Test12= 1.61D-14 1.96D-09 XBig12= 2.26D-13 5.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 259 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.746 -0.045 149.009 0.042 -2.490 154.137 395.442 -0.323 329.939 0.184 -31.773 407.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.500S Tue Jan 9 10:59:41 2018 -100.72838 -100.72821 -100.72302 -100.72287 -76.54492 -76.53783 -76.53779 -14.04581 -14.04422 -14.04097 -14.04023 -14.04021 -9.20644 -9.20627 -9.20104 -9.20089 -7.03287 -7.03269 -7.02710 -7.02694 -7.01846 -7.01829 -7.01826 -7.01809 -7.01324 -7.01313 -7.01310 -7.01299 -6.51500 -6.50803 -6.50800 -4.73184 -4.73091 -4.73038 -4.72471 -4.72468 -4.72422 -4.72418 -4.72345 -4.72341 -0.92437 -0.87430 -0.84531 -0.83477 -0.80369 -0.77663 -0.77361 -0.75808 -0.75782 -0.63380 -0.62258 -0.53276 -0.52010 -0.50727 -0.50277 -0.47557 -0.43586 -0.42932 -0.41414 -0.40701 -0.39016 -0.31042 -0.30804 -0.30729 -0.30149 -0.30038 -0.29972 -0.29717 -0.29166 -0.28705 -0.28164 -0.28139 -0.27073 -0.26561 -0.26294 -0.24711 -0.18218 -0.15362 -0.10384 -0.06603 -0.05847 -0.03937 -0.02877 -0.00558 0.01205 0.02633 0.05569 0.08250 0.08574 0.09216 0.09610 0.13737 0.28383 0.29806 0.34010 0.35226 0.36993 0.37906 0.38121 0.39026 0.39760 0.40034 0.40741 0.43639 0.44766 0.45096 0.45911 0.47719 0.50309 0.52451 0.52552 0.54299 0.56582 0.57038 0.58773 0.59713 0.60482 0.61789 0.63196 0.65372 0.67448 0.68167 0.69893 0.70744 0.70974 0.73321 0.74483 0.75598 0.76788 0.78479 0.78731 0.81844 0.82477 0.83583 0.83890 0.88473 0.90204 0.91924 1.03589 1.04993 1.06232 1.14715 1.16111 1.33623 4.50108 4.55971 4.57499 4.57749 4.60322 4.63073 4.64300 4.66565 4.72587 5.81244 5.82211 5.84331 5.85130 5.85621 5.85649 5.86200 5.86392 5.87289 5.87675 5.90881 5.90956 6.09709 6.15200 6.18599 8.54012 8.55768 8.55913 8.56288 31.37381 31.37415 31.38905 31.39249 31.46939 166.43140 166.50632 166.54657 217.39330 217.41335 217.42379 217.42743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl P P P N N N N N H H H H -0.086274 -0.104669 -0.086646 -0.104213 1.224288 0.732211 0.731953 -0.695271 -0.694780 -0.637390 -0.907770 -0.859308 0.379806 0.379687 0.364341 0.364035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl P P P N N N N N -0.086274 -0.104669 -0.086646 -0.104213 1.224288 0.732211 0.731953 -0.695271 -0.694780 -0.637390 -0.148277 -0.130932 0.00000 3.91851315e-03 2.65045895e+00 -7.60114135e-02 1.87745809e+02 -4.45301294e-02 1.49009163e+02 4.17735183e-02 -2.48955519e+00 1.54136595e+02 -194.4270 -7.9891 -0.0037 -0.0035 -0.0025 3.6229 10.3831 35.5614 35.8769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -194.4268 35.5182 35.8022 55.4151 95.6009 111.0040 133.1003 135.7021 140.1091 171.2024 187.6001 191.1575 214.9223 229.0415 247.6596 257.8734 271.0732 331.1080 357.8033 365.9126 413.1539 424.1680 436.5515 467.7122 468.1035 508.6127 573.9423 621.1828 622.4023 831.3345 866.6467 922.6017 930.0246 939.3144 957.2444 1020.5784 1547.6123 1554.8616 3521.5352 3535.9753 3671.0897 3686.1560 1.2804 19.5796 12.4953 6.8282 14.1080 30.2891 14.3197 13.4967 20.8453 5.2218 15.2580 16.0049 2.7716 7.9388 19.8830 3.3490 3.0348 5.4151 6.5794 1.9356 14.0770 2.2709 12.5337 4.1705 4.1326 1.5361 8.6875 22.6481 7.7322 6.9655 9.4175 7.3384 1.3618 4.4614 15.1522 1.6650 1.1020 1.0965 1.0444 1.0441 1.1030 1.1033 0.0285 0.0146 0.0094 0.0124 0.0760 0.2199 0.1495 0.1464 0.2411 0.0902 0.3164 0.3446 0.0754 0.2454 0.7185 0.1312 0.1314 0.3498 0.4963 0.1527 1.4157 0.2407 1.4073 0.5375 0.5335 0.2341 1.6861 5.1490 1.7648 2.8363 4.1674 3.6803 0.6940 2.3192 8.1803 1.0218 1.5551 1.5618 7.6311 7.6918 8.7581 8.8324 2.0360 0.1211 0.3452 1.1942 0.0830 0.2125 2.5572 0.2620 3.2457 2.0468 0.0758 1.8949 0.3211 4.1475 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