Gaussian 09 GINC-KIMIK2020 CBGUSER 000235446 EM64L-G09RevD.01 17-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 151.5333 0 1 AuxInfo=1/0/N:10,7,9,6,8,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClNN2N2NC3C3C3C3CHHHHHHH/rB:;;;;s2s3;s6;s3s4s5;s1s4s7;s2;s7;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5706.inp" -scrdir="/scratch/" chk=000235446.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 000235446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 1 1 1 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 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 R17 1 2 2 2 3 3 4 4 5 5 5 6 7 7 10 10 10 9 6 10 12 6 8 8 9 8 16 17 7 9 11 13 14 15 1.7275 1.3768 1.476 1.0126 1.3822 1.3814 1.3955 1.3539 1.3806 1.0093 1.0076 1.4289 1.3908 1.0814 1.109 1.1009 1.1047 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 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 6 6 10 6 8 8 8 16 2 2 3 6 6 9 3 3 4 1 1 4 2 2 2 13 13 14 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 12 12 8 9 16 17 17 3 7 7 9 11 11 4 5 5 4 7 7 13 14 15 14 15 15 122.3502 119.7017 117.3357 116.2982 115.206 119.279 119.5761 118.133 118.3644 120.0019 121.6275 116.5599 121.8387 121.6008 125.5019 117.6306 116.8514 116.2909 118.9435 124.7647 110.798 109.9463 111.382 108.2915 107.0017 109.3254 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 10 10 12 12 6 6 6 12 12 12 8 8 6 6 9 9 8 8 16 16 17 17 2 2 3 3 6 6 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 10 10 10 10 10 10 6 6 8 8 8 8 9 9 8 8 8 8 7 7 7 7 9 9 9 9 3 7 3 7 13 14 15 13 14 15 2 7 4 5 3 5 1 7 3 4 3 4 9 11 9 11 1 4 1 4 3.5127 -177.3783 174.2985 -6.5925 -38.8826 -158.552 80.1047 150.1254 30.456 -90.8873 177.4596 -1.6343 2.5795 -175.9069 -2.0506 176.4463 -179.786 0.5685 -170.89 10.4912 -10.8754 170.5057 -178.7132 1.0067 0.366 -179.9141 -179.4443 0.1925 0.8351 -179.5281 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 83 102 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 17 17 17 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= 15455 LenC2= 2889 LenP2D= 10134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00637 0.01042 0.01823 0.01895 0.01916 0.01948 0.01977 0.02204 0.02834 0.04077 0.04930 0.07346 0.07472 0.13514 0.15794 0.15963 0.16024 0.16033 0.16210 0.18220 0.18981 0.21407 0.23436 0.24704 0.24949 0.25234 0.25983 0.27995 0.32767 0.33335 0.33556 0.35242 0.36198 0.39597 0.42585 0.44802 0.45564 0.46168 0.46207 0.47759 0.49175 0.50667 0.54151 0.57193 RFO step: Lambda=-4.11526786D-09. 1 2 0.00014029 0.00000002 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.46311 2.60217 2.77276 1.92433 2.58879 2.58660 2.60544 2.53715 2.59616 1.92039 1.91979 2.71682 2.64334 2.06142 2.08772 2.08384 2.08736 2.14427 2.05734 2.08157 2.03252 2.00337 2.07621 2.08157 2.12540 2.04690 2.11034 2.12594 2.00811 2.13998 2.13509 2.20410 2.04744 2.03164 2.03157 2.05929 2.19232 1.93969 1.89856 1.93834 1.90542 1.87568 1.90568 -0.00050 3.14135 -3.13922 0.00263 -1.05265 3.13226 1.03451 2.08604 -0.01224 -2.10999 -3.14115 0.00018 -0.00032 3.14151 0.00027 -3.14156 -3.14150 -0.00008 -3.14155 0.00025 -0.00021 3.14159 3.14130 -0.00024 -0.00003 -3.14156 3.14139 -0.00002 -0.00026 3.14151 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00006 0.00018 0.00020 0.00019 0.00025 0.00026 0.00025 0.00001 -0.00002 0.00001 -0.00006 -0.00002 0.00005 -0.00007 0.00005 0.00003 -0.00004 0.00004 -0.00002 0.00001 0.00003 0.00004 0.00006 0.00007 -0.00005 0.00005 -0.00007 -0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00005 -0.00006 0.00002 -0.00004 0.00001 -0.00006 -0.00019 0.00009 -0.00004 -0.00039 -0.00045 -0.00046 -0.00054 -0.00060 -0.00061 -0.00004 0.00009 -0.00003 -0.00005 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00004 0.00012 0.00010 0.00006 0.00008 -0.00008 -0.00006 0.00007 0.00001 0.00005 -0.00001 -0.00011 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00008 -0.00018 0.00000 -0.00009 -0.00021 -0.00025 -0.00027 -0.00029 -0.00034 -0.00036 -0.00003 0.00007 -0.00002 -0.00011 -0.00006 0.00004 -0.00009 0.00009 0.00001 -0.00007 0.00016 0.00008 0.00006 0.00010 -0.00004 0.00000 0.00013 -0.00004 0.00009 -0.00008 3.46301 2.60220 2.77274 1.92434 2.58879 2.58659 2.60541 2.53719 2.59618 1.92040 1.91979 2.71678 2.64333 2.06143 2.08773 2.08383 2.08736 2.14428 2.05735 2.08155 2.03252 2.00334 2.07622 2.08157 2.12539 2.04694 2.11031 2.12594 2.00812 2.13998 2.13508 2.20413 2.04744 2.03162 2.03155 2.05931 2.19232 1.93969 1.89858 1.93832 1.90545 1.87564 1.90569 -0.00058 3.14117 -3.13922 0.00254 -1.05285 3.13201 1.03424 2.08574 -0.01258 -2.11035 -3.14118 0.00025 -0.00033 3.14140 0.00021 -3.14152 -3.14159 0.00000 -3.14154 0.00018 -0.00005 -3.14152 3.14136 -0.00013 -0.00007 -3.14156 3.14152 -0.00007 -0.00017 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000527 0.000140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.944148e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 5 5 5 6 7 7 10 10 10 9 6 10 12 6 8 8 9 8 16 17 7 9 11 13 14 15 1.8326 1.377 1.4673 1.0183 1.3699 1.3688 1.3787 1.3426 1.3738 1.0162 1.0159 1.4377 1.3988 1.0909 1.1048 1.1027 1.1046 -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 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 6 6 10 6 8 8 8 16 2 2 3 6 6 9 3 3 4 1 1 4 2 2 2 13 13 14 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 12 12 8 9 16 17 17 3 7 7 9 11 11 4 5 5 4 7 7 13 14 15 14 15 15 122.8577 117.8768 119.2653 116.4549 114.7846 118.9581 119.2652 121.7766 117.2789 120.9135 121.8076 115.0563 122.6118 122.3319 126.2858 117.3099 116.4043 116.4005 117.9886 125.6109 111.1361 108.7796 111.0588 109.1727 107.4684 109.1873 -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|-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 10 10 12 12 6 6 6 12 12 12 8 8 6 6 9 9 8 8 16 16 17 17 2 2 3 3 6 6 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 6 6 10 10 10 10 10 10 6 6 8 8 8 8 9 9 8 8 8 8 7 7 7 7 9 9 9 3 7 3 7 13 14 15 13 14 15 2 7 4 5 3 5 1 7 3 4 3 4 9 11 9 11 1 4 1 -0.0285 179.9862 -179.8641 0.1506 -60.3122 179.4655 59.273 119.5211 -0.7011 -120.8936 -179.9749 0.0103 -0.0181 179.9953 0.0152 -179.998 -179.9946 -0.0048 -179.9977 0.0143 -0.0122 -180.0002 179.9831 -0.0135 -0.0015 -179.9981 179.9883 -0.0014 -0.0151 -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|-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 0 0 0 0 151.5333 AuxInfo=1/0/N:10,7,9,6,8,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClNN2N2NC3C3C3C3CHHHHHHH/rB:;;;;s2s3;s6;s3s4s5;s1s4s7;s2;s7;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.121377 0.000000 4.503661 2.369434 0.000000 2.624698 4.183156 2.468708 0.000000 4.987699 4.729613 2.362909 2.365128 0.000000 3.999388 1.376787 1.382214 2.806569 3.604661 0.000000 2.691457 2.429943 2.454302 2.431977 4.123158 1.428881 0.000000 3.907171 3.607314 1.381397 1.395466 1.380615 2.347479 2.743840 0.000000 1.727499 3.665783 2.776391 1.353862 3.573085 2.398561 1.390776 2.321519 0.000000 6.471092 1.475978 2.824406 5.126916 5.014822 2.499757 3.803826 4.205424 4.898003 0.000000 2.855275 2.701755 3.436997 3.403517 5.204125 2.200347 1.081435 3.825172 2.163326 4.175064 0.000000 5.206855 1.012628 3.287736 4.768361 5.627369 2.074256 2.620333 4.417619 3.992944 2.139297 2.465703 0.000000 6.651706 2.137939 2.549631 4.966034 4.439961 2.709972 4.105461 3.862929 4.990177 1.108993 4.672296 2.992057 0.000000 7.223519 2.121123 3.853457 6.086854 6.040661 3.370965 4.537250 5.224633 5.738744 1.100910 4.709712 2.375201 1.791155 0.000000 6.850220 2.141900 3.122642 5.419111 5.161229 2.973252 4.256217 4.448860 5.273843 1.104683 4.660092 2.718278 1.779500 1.799238 0.000000 5.030690 5.622267 3.274925 2.538162 1.009297 4.412270 4.696483 2.070689 3.878029 5.995595 5.759761 6.473685 5.447418 7.028864 6.112541 0.000000 5.898387 4.834934 2.550036 3.280483 1.007627 3.920037 4.714796 2.072363 4.385805 4.816267 5.784082 5.802314 4.124415 5.826186 4.866275 1.730046 0.000000 1.6896960 0.7805735 0.5358567 -10.00834 -9.99046 -9.98679 -9.93110 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97449 1.00977 1.09211 0.90921 1.78995 1.79702 1.80179 0.22775 0.22725 0.22759 0.76723 0.85627 0.90911 0.66886 0.80737 0.95650 1.15908 0.83126 0.81644 0.72244 0.94442 0.97492 1.20422 0.10333 0.14829 0.48360 1.15965 0.83046 0.87480 0.73733 1.03553 0.97853 0.93857 0.16768 0.07634 0.33294 1.15969 0.83042 0.87972 0.72966 1.07680 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0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:10,7,9,6,8,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClNN2N2NC3C3C3C3CHHHHHHH/rB:;;;;s2s3;s6;s3s4s5;s1s4s7;s2;s7;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.227549 0.000000 4.586546 2.345640 0.000000 2.710914 4.174066 2.451154 0.000000 5.047616 4.687871 2.342315 2.339441 0.000000 4.093143 1.377010 1.369930 2.797387 3.577362 0.000000 2.778681 2.448914 2.453520 2.438496 4.111205 1.437677 0.000000 3.981622 3.579871 1.368768 1.378739 1.373826 2.328290 2.737463 0.000000 1.832602 3.672786 2.754049 1.342601 3.537666 2.393094 1.398794 2.292485 0.000000 6.567327 1.467280 2.800999 5.102529 4.959056 2.498296 3.815629 4.169729 4.890276 0.000000 2.926343 2.745598 3.447997 3.419469 5.201891 2.224261 1.090857 3.828228 2.186035 4.211050 0.000000 5.288877 1.018313 3.261924 4.750666 5.583910 2.060194 2.613086 4.384229 3.987789 2.156551 2.479586 0.000000 6.840242 2.131306 2.809750 5.153717 4.725316 2.836478 4.190129 4.108393 5.113464 1.104774 4.704393 2.887732 0.000000 7.326084 2.100156 3.878805 6.104187 6.061720 3.383019 4.547602 5.244355 5.752355 1.102719 4.721287 2.325329 1.799085 0.000000 6.833349 2.130201 2.794823 5.141117 4.707844 2.828591 4.184610 4.093156 5.104631 1.104584 4.702736 2.893278 1.781365 1.799092 0.000000 5.062480 5.590313 3.263724 2.502976 1.016229 4.390280 4.681249 2.066892 3.833424 5.953948 5.752269 6.438125 5.721606 7.055718 5.704443 0.000000 5.971708 4.767618 2.520145 3.266109 1.015908 3.880591 4.699287 2.069790 4.356066 4.729173 5.777543 5.740526 4.391803 5.814250 4.373199 1.775423 0.000000 1.7162058 0.7574179 0.5272516 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 15455 LenC2= 2886 LenP2D= 10134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.02D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -872.999906055826 -873.022967930128 -0.023061874302 -873.173101701456 -0.150133771328 -873.174474932042 -0.001373230586 -873.191833195978 -0.017358263935 -873.192907468976 -0.001074272998 -873.192985742581 -0.000078273605 -873.192996464950 -0.000010722369 -873.192999274919 -0.000002809970 -873.193061088336 -0.000061813417 -873.193061220433 -0.000000132097 -873.193061137211 0.000000083222 -873.193061251606 -0.000000114395 -873.193061254385 -0.000000002779 -873.193061254531 -0.000000000146 -873.193061254562 -0.000000000031 -873.193061254574 -0.000000000011 -873.193061255 17 8.701227745821e+02 -3.213711813550e+03 8.918638611306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29182813. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64883791e+00 1.09343139e-01 -2.19629321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.034545283 -0.024092670 -0.000858687 -0.009978619 0.015277117 0.000580202 0.004738417 -0.002668683 0.001239286 -0.010003961 0.012173733 0.001575455 0.000254357 -0.008244191 -0.005223661 0.003615932 0.007370169 0.000621561 -0.005213120 0.000816190 0.000308128 0.001389412 -0.014698505 0.001096842 -0.024347240 0.029159881 -0.000412729 0.002771599 0.003483591 0.002674219 -0.000901673 -0.007280974 0.000029235 0.003172727 -0.005578684 0.000064180 0.002635554 -0.005027158 -0.002217400 -0.000526464 -0.002543923 -0.000219208 -0.001221864 0.000443282 -0.001723976 0.008756039 -0.000875735 0.001361270 -0.009686377 0.002286562 0.001105282 0.034545283 0.009490304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.199150821581 -873.199205736405 -0.000054914825 -873.199240187441 -0.000034451036 -873.199240041004 0.000000146437 -873.199240332339 -0.000000291335 -873.199240410284 -0.000000077945 -873.199240421592 -0.000000011308 -873.199240422078 -0.000000000486 -873.199240422213 -0.000000000135 -873.199240422223 -0.000000000010 -873.199240422224 -0.000000000002 -873.199240422 11 8.700223754392e+02 -3.207557197708e+03 8.888514514111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29182855. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -100.691817 -14.033882 -14.017213 -13.995992 -13.993285 -10.009895 -9.992834 -9.992570 -9.933707 -9.912451 -9.170867 -6.996538 -6.983241 -6.982391 -0.928724 -0.877677 -0.836578 -0.805574 -0.755711 -0.700549 -0.642010 -0.600711 -0.572860 -0.510896 -0.498239 -0.458123 -0.441485 -0.422356 -0.411818 -0.410589 -0.384489 -0.369169 -0.357490 -0.317015 -0.312366 -0.261521 -0.256686 -0.245455 -0.213922 -0.207790 -0.190911 -0.047569 -0.033112 -0.007415 0.045042 0.069632 0.086575 0.092272 0.113477 0.119199 0.142222 0.163599 0.175997 0.178012 0.184432 0.220693 0.228194 0.236823 0.246116 0.265519 0.290012 0.292038 0.321512 0.328520 0.328947 0.342657 0.355159 0.364689 0.400040 0.403585 0.410995 0.411070 0.451356 0.470958 0.483709 0.494521 0.512521 0.558541 0.568484 0.572934 0.603155 0.634128 0.649341 0.687486 0.695450 0.705767 0.713726 0.737741 0.787393 0.796127 0.817425 0.839956 0.864938 0.889057 0.930093 0.973825 0.994839 1.035621 1.054182 1.068960 1.091663 1.144078 1.202791 1.278821 1.341703 1.378115 1.454654 1.522526 5.886412 5.909465 5.919576 8.817068 22.316313 22.446714 22.500287 22.539238 22.683664 31.450545 31.488558 31.535920 31.562875 217.719431 137.016846 22.046242 22.045930 22.045402 22.045572 15.958676 15.957267 15.957848 15.958507 15.954178 21.398019 20.479005 20.497045 20.497819 1.828087 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PT1765.400S 2017-12-17T11:18:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H 0.009866 -0.388015 -0.131840 -0.045948 -0.571907 0.312551 -0.326919 -0.026943 -0.140003 -0.611604 0.246847 0.307958 0.266136 0.213528 0.234571 0.329207 0.322515 0.00000 -10.00990 -9.99283 -9.99257 -9.93371 -9.91245 -9.17087 -6.99654 -6.98324 -6.98239 -0.92872 -0.87768 -0.83658 -0.80557 -0.75571 -0.70055 -0.64201 -0.60071 -0.57286 -0.51090 -0.49824 -0.45812 -0.44148 -0.42236 -0.41182 -0.41059 -0.38449 -0.36917 -0.35749 -0.31701 -0.31237 -0.26152 -0.25669 -0.24545 -0.21392 -0.20779 -0.19091 -0.04757 -0.03311 -0.00742 0.04504 0.06963 0.08657 0.09227 0.11348 0.11920 0.14222 0.16360 0.17600 0.17801 0.18443 0.22069 0.22819 0.23682 0.24612 0.26552 0.29001 0.29204 0.32151 0.32852 0.32895 0.34266 0.35516 0.36469 0.40004 0.40359 0.41099 0.41107 0.45136 0.47096 0.48371 0.49452 0.51252 0.55854 0.56848 0.57293 0.60316 0.63413 0.64934 0.68749 0.69545 0.70577 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97474 1.01020 1.09109 0.91680 1.78893 1.79652 1.80192 0.22840 0.22777 0.22795 0.74698 0.84402 0.90638 0.70448 0.83827 0.97817 1.15908 0.83125 0.81626 0.71823 0.94559 0.97394 1.20490 0.10235 0.14965 0.48263 1.15962 0.83047 0.87419 0.72836 1.04230 0.98631 0.94034 0.15117 0.06659 0.33111 1.15964 0.83046 0.87844 0.71806 1.07680 0.95080 0.93611 0.20831 -0.04240 0.31174 1.15906 0.83136 0.82278 0.72318 1.00301 0.95345 1.20022 0.17921 0.18109 0.53362 1.17445 0.81422 0.78153 0.23648 0.88099 0.88797 0.77257 -0.00710 -0.02482 0.18951 1.17422 0.81427 0.73962 0.47459 0.87050 0.92774 0.86866 -0.04887 0.21153 0.28048 1.17444 0.81437 0.78539 0.23153 0.87871 0.86563 0.78473 0.29706 0.00569 0.18800 1.17449 0.81413 0.76368 0.53298 0.84129 0.87473 0.80085 0.07354 0.01144 0.23115 1.17426 0.81443 0.73591 0.68370 0.81523 0.90177 0.96607 0.12466 0.15586 0.23326 0.50868 0.24352 0.49658 0.19251 0.50925 0.24271 0.51262 0.28071 0.50917 0.24203 0.48775 0.17637 0.48896 0.18188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H -0.050465 -0.383879 -0.110458 -0.027956 -0.586992 0.294209 -0.312732 -0.025543 -0.118298 -0.605145 0.247802 0.310909 0.248043 0.206669 0.248796 0.335883 0.329156 0.00000 -1.81255837e+00 2.33749468e-01 -4.52963850e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6071 0.5941 -0.0115 4.6452 -64.7209 -51.0642 -68.5266 8.5853 0.1338 0.1541 -3.2837 10.3730 -7.0894 8.5853 0.1338 0.1541 -100.3016 67.9819 2.5310 -20.2198 9.7723 0.5614 -15.6276 12.0562 0.8637 -0.1334 -1592.3559 -660.0017 -76.9301 160.0812 -0.0866 171.9775 -1.3714 -1.8616 -3.5507 -382.2845 -297.5948 -170.7625 -0.4078 0.3204 31.7873 0 -873.1992404 3.767E-9 9.94E-6 -2.4413232,7.7121078,-5.2707846,6.3829725,0.0994723,0.1145781 C01 [X(C5H7Cl1N4)] -1.8125584 0.2337495 -0.0045296 @ -0.000019964 0.000006820 -0.000003104 -0.000013127 -0.000003903 0.000002097 0.000007113 -0.000001648 -0.000000944 -0.000001367 0.000021170 -0.000006153 0.000009389 0.000008720 -0.000007462 0.000015557 0.000009251 -0.000011911 -0.000011559 0.000007643 0.000001813 0.000011360 -0.000023023 0.000010423 0.000000719 -0.000037068 0.000014573 -0.000003298 -0.000009483 0.000002440 -0.000004042 -0.000001142 -0.000000695 -0.000007517 0.000003141 -0.000002339 0.000003686 0.000009605 -0.000001443 -0.000001791 0.000008806 -0.000002797 0.000002449 0.000009046 0.000000147 0.000004990 -0.000005112 0.000001762 0.000007403 -0.000002822 0.000003593 151.5333 AuxInfo=1/0/N:10,7,9,6,8,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClNN2N2NC3C3C3C3CHHHHHHH/rB:;;;;s2s3;s6;s3s4s5;s1s4s7;s2;s7;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000235446 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5333 0 1 AuxInfo=1/0/N:10,7,9,6,8,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClNN2N2NC3C3C3C3CHHHHHHH/rB:;;;;s2s3;s6;s3s4s5;s1s4s7;s2;s7;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11825.inp" -scrdir="/scratch/" chk=000235446-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 000235446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 1 1 1 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 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| 0.000128 0.000036 0.017413 0.004554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.947784e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.4841113101 122 280 122 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:10,7,9,6,8,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClNN2N2NC3C3C3C3CHHHHHHH/rB:;;;;s2s3;s6;s3s4s5;s1s4s7;s2;s7;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.227549 0.000000 4.586547 2.345640 0.000000 2.710914 4.174066 2.451154 0.000000 5.047616 4.687871 2.342314 2.339441 0.000000 4.093143 1.377010 1.369930 2.797386 3.577361 0.000000 2.778681 2.448914 2.453521 2.438496 4.111205 1.437677 0.000000 3.981622 3.579871 1.368768 1.378739 1.373826 2.328289 2.737463 0.000000 1.832601 3.672787 2.754050 1.342602 3.537666 2.393094 1.398794 2.292485 0.000000 6.567328 1.467280 2.800999 5.102529 4.959056 2.498297 3.815630 4.169729 4.890277 0.000000 2.926343 2.745598 3.447998 3.419469 5.201891 2.224261 1.090857 3.828228 2.186035 4.211050 0.000000 5.288877 1.018312 3.261924 4.750666 5.583910 2.060194 2.613086 4.384228 3.987789 2.156551 2.479587 0.000000 6.840242 2.131306 2.809750 5.153717 4.725315 2.836478 4.190130 4.108393 5.113464 1.104775 4.704393 2.887732 0.000000 7.326084 2.100156 3.878805 6.104187 6.061719 3.383020 4.547602 5.244355 5.752355 1.102718 4.721287 2.325329 1.799085 0.000000 6.833349 2.130200 2.794822 5.141117 4.707843 2.828590 4.184610 4.093155 5.104631 1.104583 4.702736 2.893278 1.781365 1.799092 0.000000 5.062480 5.590313 3.263724 2.502976 1.016230 4.390280 4.681250 2.066893 3.833424 5.953949 5.752270 6.438126 5.721606 7.055718 5.704443 0.000000 5.971707 4.767618 2.520145 3.266109 1.015907 3.880591 4.699287 2.069790 4.356067 4.729173 5.777543 5.740525 4.391803 5.814250 4.373199 1.775423 0.000000 C5H7ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5333 AuxInfo=1/0/N:10,7,9,6,8,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:17ClNN2N2NC3C3C3C3CHHHHHHH/rB:;;;;s2s3;s6;s3s4s5;s1s4s7;s2;s7;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 1.7162060 0.7574178 0.5272516 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= 15455 LenC2= 2886 LenP2D= 10134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.02D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -873.013365350558 -873.018472331774 -0.005106981215 -873.173640816019 -0.155168484245 -873.174598700172 -0.000957884153 -873.197681474376 -0.023082774204 -873.198973471889 -0.001291997513 -873.199139087844 -0.000165615955 -873.199151650965 -0.000012563121 -873.199156913035 -0.000005262069 -873.199267917205 -0.000111004171 -873.199268072549 -0.000000155344 -873.199268042432 0.000000030117 -873.199268147548 -0.000000105116 -873.199268152927 -0.000000005379 -873.199268153617 -0.000000000690 -873.199268153660 -0.000000000043 -873.199268153670 -0.000000000010 -873.199268153673 -0.000000000003 -873.199268154 18 8.700223599394e+02 -3.207557105040e+03 8.888513656365e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29183055. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29172327. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 2.55D+02 8.09D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 7.47D+01 1.39D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 3.79D-01 1.34D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 7.13D-04 6.05D-03. 40 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 1.53D-07 5.17D-05. 8 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 1.01D-11 3.89D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 9.60D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.636 1.049 113.049 -0.029 -0.004 41.685 237.717 8.948 232.540 -0.042 -0.008 60.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.300S 2017-12-17T11:20:13.000+01:00 -100.69182 -14.03388 -14.01721 -13.99599 -13.99328 -10.00989 -9.99284 -9.99257 -9.93371 -9.91245 -9.17087 -6.99654 -6.98325 -6.98240 -0.92872 -0.87768 -0.83658 -0.80557 -0.75571 -0.70055 -0.64201 -0.60071 -0.57286 -0.51090 -0.49824 -0.45812 -0.44148 -0.42235 -0.41182 -0.41059 -0.38449 -0.36917 -0.35749 -0.31702 -0.31237 -0.26153 -0.25669 -0.24546 -0.21392 -0.20779 -0.19091 -0.04757 -0.03311 -0.00742 0.04503 0.06963 0.08657 0.09227 0.11348 0.11920 0.14222 0.16359 0.17602 0.17800 0.18443 0.22068 0.22818 0.23682 0.24610 0.26547 0.28999 0.29203 0.32154 0.32850 0.32892 0.34261 0.35516 0.36464 0.40002 0.40358 0.41098 0.41107 0.45135 0.47095 0.48370 0.49449 0.51250 0.55857 0.56849 0.57294 0.60315 0.63414 0.64939 0.68747 0.69544 0.70578 0.71366 0.73775 0.78738 0.79612 0.81738 0.83997 0.86490 0.88906 0.93010 0.97380 0.99486 1.03561 1.05419 1.06898 1.09171 1.14409 1.20283 1.27881 1.34170 1.37811 1.45461 1.52253 5.88648 5.90942 5.91959 8.81709 22.31631 22.44672 22.50029 22.53925 22.68366 31.45055 31.48856 31.53592 31.56288 217.71943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N C C C C C H H H H H H H -0.050390 -0.383820 -0.110353 -0.027886 -0.586986 0.294124 -0.312662 -0.025659 -0.118475 -0.605179 0.247792 0.310906 0.248057 0.206681 0.248813 0.335882 0.329156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N N C C C C C -0.050390 -0.072915 -0.110353 -0.027886 0.078052 0.294124 -0.064870 -0.025659 -0.118475 0.098371 0.00000 -1.81457746e+00 -2.18460742e-01 4.88958235e-04 1.30636028e+02 1.04904594e+00 1.13048952e+02 -2.89241110e-02 -3.96603058e-03 4.16846337e+01 -6.4475 0.0007 0.0021 0.0024 7.1415 8.6675 72.8539 93.8986 172.4760 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 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|A|A|A 72.8463 93.8964 172.4752 178.3846 193.7604 222.6420 234.0713 334.8182 405.5496 436.7771 466.1460 482.2542 531.7939 578.2082 602.8490 627.2884 669.0264 763.2026 802.1608 822.1564 902.3971 966.4033 1031.0069 1118.2114 1123.8793 1149.8680 1168.6063 1274.3515 1340.8044 1413.0312 1428.0898 1454.7126 1460.4139 1484.1048 1496.2319 1561.0656 1580.5665 1612.5924 2987.3035 3066.9130 3104.3912 3190.9374 3562.7743 3596.2241 3722.4119 1.0951 3.0866 3.8164 7.2093 5.0923 4.1944 5.0363 6.0781 5.1440 1.1587 1.2066 4.4481 1.0672 6.4693 7.4248 4.2952 3.6522 4.0923 2.0363 6.9235 7.6857 2.8668 1.9949 2.8660 1.2801 1.9286 1.9332 3.0613 3.5903 1.9627 1.7586 1.0414 2.4008 2.3943 1.1384 2.5032 7.7553 1.8090 1.0339 1.1013 1.1012 1.0941 1.0442 1.0780 1.1060 0.0034 0.0160 0.0669 0.1352 0.1126 0.1225 0.1626 0.4015 0.4985 0.1302 0.1545 0.6095 0.1778 1.2743 1.5898 0.9958 0.9631 1.4044 0.7720 2.7573 3.6875 1.5775 1.2494 2.1114 0.9526 1.5024 1.5555 2.9291 3.8029 2.3089 2.1131 1.2985 3.0169 3.1071 1.5016 3.5941 11.4150 2.7717 5.4358 6.1033 6.2530 6.5637 7.8090 8.2141 9.0294 0.4605 0.7179 0.6072 3.0067 17.7099 1.3874 0.6530 18.4263 3.8837 95.5771 317.0278 0.2268 0.5513 7.3678 9.1229 2.1403 8.2501 1.7941 69.7641 67.0589 10.0148 43.1753 9.7752 17.7558 1.8874 54.5732 4.5545 38.8641 3.4035 35.1894 110.7304 12.8165 101.4538 126.5652 43.3387 249.8850 813.0325 408.4013 63.9535 31.4881 25.9635 0.8570 112.8389 49.9160 48.6371 17 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.05 0.16 0.47 -0.36 0.00 0.00 0.50 -0.16 -0.46 -0.37 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 -0.18 0.31 0.14 0.22 0.00 0.00 0.63 -0.31 -0.14 0.21 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.11 0.00 -0.08 0.01 0.00 0.00 -0.12 0.00 -0.03 -0.07 0.00 -0.09 -0.11 0.00 0.01 -0.12 0.00 0.02 -0.11 0.00 -0.03 -0.10 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