Gaussian 09 GINC-KIMIK2025 CBGUSER 000251735 EM64L-G09RevD.01 8-Feb-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 163.54399999999998 0 1 AuxInfo=1/0/N:7,8,9,11,6,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:20ClNN2N2NC3CCC3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s2;s6;s3s4s5;s1s4s9;s7;s7;s7;s8;s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3931.inp" -scrdir="/scratch/" chk=000251735.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 000251735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 1 1 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 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 R18 R19 R20 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 11 6 7 8 6 10 10 11 10 19 20 9 12 13 14 15 16 17 11 18 1.7302 1.3756 1.4769 1.4803 1.3886 1.3789 1.3974 1.3526 1.3776 1.0071 1.0053 1.4295 1.1059 1.1059 1.1021 1.1071 1.0986 1.1071 1.3905 1.0806 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 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 A28 A29 A30 A31 A32 6 6 7 6 10 10 10 19 2 2 3 2 2 2 12 12 13 2 2 2 15 15 16 6 6 11 3 3 4 1 1 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 10 11 19 20 20 3 9 9 12 13 14 13 14 14 15 16 17 16 17 17 11 18 18 4 5 5 4 9 9 121.1478 120.5779 118.2728 116.5896 114.8803 120.1606 120.4868 119.3469 116.4291 122.527 121.0439 110.9529 110.9077 110.8908 108.4398 107.7852 107.7359 110.3751 111.3046 110.317 108.8878 106.9424 108.8958 116.7568 122.0811 121.1621 125.6396 117.6727 116.6876 116.1681 118.7423 125.0896 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|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 D31 D32 D33 D34 D35 D36 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 6 6 11 11 10 10 19 19 20 20 2 2 3 3 6 6 18 18 2 2 2 2 2 2 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 9 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 10 10 10 10 11 11 10 10 10 10 9 9 9 9 11 11 11 11 3 9 3 9 12 13 14 12 13 14 15 16 17 15 16 17 2 9 4 5 3 5 1 9 3 4 3 4 11 18 11 18 1 4 1 4 -179.8044 0.2668 -0.2651 179.8061 60.6267 -59.9613 -179.6214 -118.923 120.4891 0.8289 -58.6952 -179.7254 59.2737 120.8571 -0.1731 -121.174 -179.9118 0.0182 0.05 -179.8757 -0.0747 179.8517 -179.969 0.0325 -179.6176 0.45 -0.4936 179.5739 179.8712 -0.12 -0.0545 179.9543 -179.9706 0.0279 0.0207 -179.9808 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|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 98 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3662 LenP2D= 12618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.82D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00629 0.00674 0.00985 0.01778 0.01857 0.01882 0.01929 0.01962 0.01983 0.01989 0.02015 0.02164 0.02250 0.07062 0.07221 0.07366 0.07374 0.13347 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16075 0.16348 0.16425 0.24215 0.25000 0.25000 0.25000 0.25082 0.25376 0.25718 0.28577 0.32907 0.32926 0.33038 0.33054 0.33499 0.33878 0.34640 0.34974 0.36000 0.39629 0.44702 0.45649 0.46526 0.46890 0.48104 0.49125 0.49830 0.52180 0.54356 RFO step: Lambda=-4.84947953D-06. 1 2 3 0.00265507 0.00000298 0.00000000 0.00000199 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A28 A29 A30 A31 A32 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 D31 D32 D33 D34 D35 D36 3.46537 2.60775 2.77706 2.78980 2.59867 2.57806 2.60830 2.53446 2.59944 1.92045 1.91976 2.71982 2.09399 2.09374 2.08000 2.08718 2.08270 2.08708 2.64636 2.05651 2.09621 2.07716 2.10981 2.03961 1.99820 2.07367 2.08152 2.12799 2.03825 2.12948 2.11545 1.95007 1.94917 1.90562 1.88760 1.88477 1.88439 1.93772 1.89939 1.93744 1.90867 1.87152 1.90874 2.00966 2.15460 2.11893 2.20596 2.04978 2.02745 2.02969 2.05599 2.19750 3.14139 -0.00046 -0.00259 3.13875 1.06392 -1.05295 -3.13559 -2.07525 2.09107 0.00843 -1.04072 3.14085 1.03932 2.09847 -0.00314 -2.10467 -3.14145 0.00039 0.00046 3.14072 -0.00080 -3.14107 -3.14098 0.00029 -3.14080 -0.00041 0.00020 3.14060 3.14105 -0.00112 -0.00081 3.14021 -3.14146 0.00046 0.00069 -3.14057 0.00008 -0.00017 0.00010 -0.00009 0.00061 0.00036 0.00050 -0.00035 -0.00041 -0.00007 -0.00015 -0.00014 -0.00001 0.00001 -0.00001 0.00005 -0.00008 0.00005 0.00015 -0.00012 0.00003 0.00050 -0.00053 0.00017 0.00000 0.00022 0.00004 -0.00026 0.00042 -0.00023 -0.00019 -0.00006 -0.00003 0.00009 0.00004 -0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00018 0.00015 -0.00032 0.00040 -0.00008 0.00003 -0.00034 0.00031 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00004 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00059 -0.00001 -0.00002 0.00004 -0.00011 -0.00004 0.00007 -0.00025 -0.00001 -0.00004 -0.00005 0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00010 -0.00006 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00005 -0.00004 0.00009 -0.00005 0.00001 0.00005 0.00001 0.00001 0.00006 -0.00001 -0.00004 -0.00003 -0.00002 0.00010 -0.00003 -0.00004 0.00003 -0.00004 -0.00016 0.00013 0.00003 -0.00010 0.00001 0.00009 0.00001 -0.00019 0.00018 -0.00002 -0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00008 0.00009 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00122 -0.00039 0.00027 -0.00024 0.00117 0.00067 0.00111 -0.00095 -0.00094 -0.00014 -0.00030 -0.00025 -0.00003 0.00003 -0.00005 0.00016 -0.00025 0.00014 0.00024 -0.00035 0.00004 0.00194 -0.00198 0.00096 -0.00012 0.00130 0.00015 -0.00144 0.00159 -0.00093 -0.00065 -0.00034 -0.00014 0.00051 0.00020 -0.00017 -0.00006 0.00007 -0.00037 0.00004 0.00005 0.00012 0.00010 -0.00025 -0.00088 0.00112 -0.00113 0.00152 -0.00039 0.00026 -0.00145 0.00119 0.00017 0.00055 0.00026 0.00063 -0.00074 -0.00066 -0.00083 -0.00083 -0.00075 -0.00092 -0.00040 -0.00027 -0.00018 -0.00032 -0.00018 -0.00009 0.00063 0.00026 -0.00124 0.00224 0.00121 -0.00223 -0.00069 -0.00020 -0.00194 0.00118 -0.00111 0.00201 0.00018 0.00006 0.00057 0.00045 -0.00012 -0.00061 0.00000 -0.00049 0.00181 -0.00040 0.00024 -0.00020 0.00107 0.00063 0.00118 -0.00119 -0.00094 -0.00018 -0.00034 -0.00016 -0.00003 0.00003 -0.00004 0.00016 -0.00026 0.00015 0.00014 -0.00042 0.00003 0.00192 -0.00195 0.00100 -0.00012 0.00124 0.00011 -0.00135 0.00153 -0.00093 -0.00061 -0.00034 -0.00013 0.00057 0.00019 -0.00021 -0.00009 0.00004 -0.00027 0.00001 0.00001 0.00015 0.00006 -0.00041 -0.00075 0.00116 -0.00123 0.00152 -0.00030 0.00027 -0.00164 0.00137 0.00015 0.00052 0.00030 0.00067 -0.00076 -0.00068 -0.00085 -0.00091 -0.00083 -0.00101 -0.00047 -0.00034 -0.00025 -0.00032 -0.00019 -0.00010 0.00062 0.00026 -0.00122 0.00219 0.00119 -0.00218 -0.00067 -0.00020 -0.00196 0.00110 -0.00101 0.00205 0.00019 0.00007 0.00057 0.00045 -0.00013 -0.00061 -0.00001 -0.00049 3.46718 2.60735 2.77730 2.78960 2.59974 2.57870 2.60948 2.53327 2.59849 1.92027 1.91942 2.71966 2.09396 2.09377 2.07996 2.08735 2.08244 2.08723 2.64650 2.05609 2.09624 2.07909 2.10785 2.04061 1.99808 2.07492 2.08162 2.12664 2.03979 2.12855 2.11484 1.94973 1.94904 1.90619 1.88779 1.88456 1.88430 1.93777 1.89913 1.93746 1.90868 1.87167 1.90880 2.00925 2.15385 2.12009 2.20473 2.05130 2.02715 2.02997 2.05435 2.19887 3.14154 0.00006 -0.00229 3.13941 1.06316 -1.05363 -3.13645 -2.07616 2.09024 0.00742 -1.04119 3.14051 1.03907 2.09815 -0.00333 -2.10477 -3.14083 0.00065 -0.00076 -3.14028 0.00039 3.13994 3.14153 0.00009 3.14043 0.00070 -0.00081 -3.14054 3.14124 -0.00105 -0.00024 3.14066 -3.14159 -0.00015 0.00068 -3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000615 0.000175 0.009217 0.002655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.710040e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 11 6 7 8 6 10 10 11 10 19 20 9 12 13 14 15 16 17 11 18 1.8338 1.38 1.4696 1.4763 1.3752 1.3643 1.3803 1.3412 1.3756 1.0163 1.0159 1.4393 1.1081 1.108 1.1007 1.1045 1.1021 1.1044 1.4004 1.0883 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 6 7 6 10 10 10 19 2 2 3 2 2 2 12 12 13 2 2 2 15 15 16 6 6 11 3 3 4 1 1 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 10 11 19 20 20 3 9 9 12 13 14 13 14 14 15 16 17 16 17 17 11 18 18 4 5 5 4 9 9 120.1041 119.0127 120.8831 116.861 114.4883 118.8128 119.2622 121.925 116.7833 122.0103 121.2064 111.7305 111.6793 109.1842 108.1515 107.9893 107.9677 111.0233 108.8272 111.0074 109.3587 107.2305 109.363 115.1448 123.4496 121.4056 126.3919 117.4438 116.1642 116.2928 117.7996 125.9075 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 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 D31 D32 D33 D34 D35 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 6 6 11 11 10 10 19 19 20 20 2 2 3 3 6 6 18 2 2 2 2 2 2 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 9 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 10 10 10 10 11 11 10 10 10 10 9 9 9 9 11 11 11 3 9 3 9 12 13 14 12 13 14 15 16 17 15 16 17 2 9 4 5 3 5 1 9 3 4 3 4 11 18 11 18 1 4 1 179.9881 -0.0266 -0.1483 179.837 60.9581 -60.3293 -179.6562 -118.9029 119.8096 0.4828 -59.629 179.9577 59.5488 120.2335 -0.1798 -120.5887 -179.992 0.0226 0.0264 -180.0503 -0.0457 180.0302 180.0351 0.0165 180.0455 -0.0233 0.0117 -180.0571 179.969 -0.064 -0.0464 179.9206 -179.9926 0.0262 0.0397 -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|-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 0 0 0 163.54399999999998 AuxInfo=1/0/N:7,8,9,11,6,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:20ClNN2N2NC3CCC3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s2;s6;s3s4s5;s1s4s9;s7;s7;s7;s8;s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.150508 0.000000 4.502153 2.349631 0.000000 2.624434 4.191550 2.469794 0.000000 4.985318 4.708284 2.358728 2.362128 0.000000 4.002222 1.375583 1.388591 2.816725 3.609843 0.000000 5.412855 1.476908 3.727121 5.141997 6.059378 2.484990 0.000000 6.469822 1.480341 2.746874 5.077479 4.909549 2.481016 2.538476 0.000000 2.690920 2.459712 2.453322 2.434238 4.120434 1.429461 2.908726 3.813542 0.000000 3.907107 3.595837 1.378943 1.397418 1.377569 2.354523 4.839144 4.125726 2.742982 0.000000 1.730247 3.685026 2.772041 1.352641 3.567162 2.401357 4.296166 4.878490 1.390488 2.317957 0.000000 5.163471 2.138315 4.105513 5.201648 6.341927 2.817150 1.105892 3.269859 2.903881 5.075199 4.238757 0.000000 5.147320 2.137771 4.103932 5.192369 6.340202 2.812105 1.105917 3.279161 2.891002 5.070681 4.226093 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0.14369 -0.86135 -1.26819 -0.18852 0.12033 -1.52888 0.70943 -0.28330 -0.44362 -0.23134 0.00327 0.21045 0.00081 0.08986 0.21826 -0.17720 0.43014 -0.32356 0.58862 -0.12608 -0.44712 -0.14413 -0.00043 -0.01943 0.04140 -0.03551 -0.04116 0.04121 -0.00809 -0.02761 0.00885 0.01417 -0.01780 -0.01222 -0.01738 0.02813 -0.00635 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22403 0.97452 1.00968 1.09190 0.90903 1.79616 1.79078 1.80180 0.22735 0.22772 0.22762 0.84525 0.77698 0.90891 0.79931 0.67984 0.95802 1.15911 0.83116 0.81285 0.69900 0.94598 0.93860 1.20535 0.06147 0.05257 0.42633 1.15965 0.83044 0.87394 0.74436 0.96710 1.04623 0.93824 0.03750 0.19522 0.33824 1.15970 0.83041 0.87985 0.73051 1.11789 0.89628 0.92964 0.28010 -0.09726 0.31390 1.15904 0.83138 0.82270 0.71616 0.99880 0.96270 1.20365 0.17128 0.17854 0.53803 1.17443 0.81423 0.77862 0.23975 0.85907 0.90379 0.78418 -0.06401 0.00740 0.19482 1.17426 0.81440 0.73331 0.70850 0.91349 0.81589 0.95653 0.20069 0.11369 0.21357 1.17427 0.81438 0.73663 0.68956 0.88532 0.82936 0.96420 0.16782 0.11458 0.23738 1.17419 0.81422 0.74041 0.45272 0.88867 0.92568 0.86793 -0.09114 0.19663 0.29151 1.17448 0.81438 0.78389 0.25046 0.87299 0.85926 0.77901 0.25660 0.06314 0.19150 1.17438 0.81406 0.76295 0.55786 0.90979 0.84881 0.81077 0.14160 -0.06141 0.23477 0.51114 0.24770 0.51115 0.24765 0.51176 0.26203 0.50827 0.24124 0.51457 0.28214 0.50830 0.24127 0.51514 0.22531 0.49282 0.17506 0.49483 0.18008 -4.2805 1.4632 -0.0097 4.5237 -65.7004 -62.0624 -74.5392 10.3488 -0.0407 -0.0408 1.7336 5.3716 -7.1052 10.3488 -0.0407 -0.0408 -81.1964 83.4756 -0.0984 -0.5823 33.5691 -0.0546 -12.0873 14.6097 -0.1733 -0.0983 -1716.1016 -998.4371 -89.5102 172.7467 0.2004 188.1998 -1.1937 0.1323 -1.0814 -432.6173 -332.9510 -212.9756 -0.4192 -0.0884 31.1948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54399999999998 AuxInfo=1/0/N:7,8,9,11,6,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:20ClNN2N2NC3CCC3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s2;s6;s3s4s5;s1s4s9;s7;s7;s7;s8;s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.244269 0.000000 4.582029 2.346399 0.000000 2.709324 4.186008 2.449632 0.000000 5.045856 4.688009 2.341610 2.339157 0.000000 4.095920 1.379961 1.375157 2.806886 3.585044 0.000000 5.467686 1.469557 3.706002 5.114151 6.021665 2.469452 0.000000 6.545886 1.476301 2.716385 5.038407 4.852898 2.461685 2.562465 0.000000 2.778357 2.466042 2.452243 2.441899 4.112771 1.439266 2.880413 3.805353 0.000000 3.979935 3.581524 1.364252 1.380255 1.375562 2.334000 4.803335 4.080359 2.737316 0.000000 1.833796 3.686807 2.748326 1.341178 3.534576 2.396960 4.275890 4.852904 1.400391 2.288778 0.000000 5.210909 2.143192 4.092612 5.180628 6.313114 2.811885 1.108092 3.298840 2.877595 5.046933 4.223890 0.000000 5.200639 2.142459 4.088912 5.172753 6.308216 2.806852 1.107960 3.303637 2.868843 5.041411 4.214768 1.794544 0.000000 6.567322 2.105747 4.451884 6.117480 6.793423 3.369797 1.100688 2.599005 3.963845 5.666117 5.351068 1.786824 1.786473 0.000000 6.773773 2.137587 2.692258 5.042583 4.572593 2.778849 3.295941 1.104489 4.146949 3.974608 5.033426 3.765590 4.172412 3.373992 0.000000 7.351411 2.108147 3.802665 6.064221 5.953197 3.364302 2.595455 1.102118 4.573707 5.166363 5.750684 3.363053 3.369793 2.159068 1.800435 0.000000 6.774643 2.137349 2.688870 5.041015 4.568238 2.778038 3.297837 1.104436 4.147766 3.971802 5.033328 4.171067 3.774230 3.372678 1.778299 1.800441 0.000000 2.906622 2.782969 3.451848 3.412557 5.200369 2.232148 2.603247 4.248900 1.088258 3.825122 2.175702 2.400798 2.391406 3.691619 4.710388 4.808824 4.712748 0.000000 5.056881 5.590681 3.261203 2.498373 1.016257 4.396240 6.863063 5.849573 4.679932 2.066981 3.827076 7.090061 7.084191 7.692659 5.568719 6.951366 5.564618 5.744553 0.000000 5.970424 4.764684 2.521853 3.266515 1.015894 3.888393 6.190205 4.613519 4.701639 2.071317 4.353572 6.572318 6.568756 6.829871 4.233794 5.682679 4.228077 5.780048 1.776715 0.000000 1.2756271 0.6814948 0.4467154 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3662 LenP2D= 12611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.88D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -912.226609821203 -912.252413696052 -0.025803874849 -912.407970471630 -0.155556775577 -912.407897728157 0.000072743472 -912.433700671666 -0.025802943509 -912.434988590436 -0.001287918771 -912.435086337499 -0.000097747062 -912.435105860211 -0.000019522712 -912.435108594185 -0.000002733975 -912.435213019618 -0.000104425433 -912.435213169474 -0.000000149855 -912.435213134075 0.000000035398 -912.435213238113 -0.000000104037 -912.435213241000 -0.000000002888 -912.435213241315 -0.000000000314 -912.435213241345 -0.000000000030 -912.435213241361 -0.000000000016 -912.435213241 17 9.091443039997e+02 -3.508476875540e+03 1.006359627368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68406558e+00 5.75664828e-01 -3.83123539e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025121750 -0.032880034 -0.000063336 -0.016973154 -0.002388693 0.000163350 0.007009504 -0.003108579 0.000009561 -0.005888687 0.013165453 0.000054917 -0.001860028 -0.008312773 -0.000181938 0.004576376 0.013731338 -0.000128870 0.005994657 -0.000420167 -0.000126164 0.010181105 0.007246804 -0.000071032 -0.009718524 -0.000638975 0.000029645 -0.005001960 -0.013684041 0.000069721 -0.012472955 0.035979930 0.000047287 0.000062909 -0.001794708 0.000675988 0.000059895 -0.001728514 -0.000577074 0.002012727 0.002742647 0.000007505 -0.000387224 -0.000070580 -0.001284637 -0.000383615 -0.004516824 -0.000024691 -0.000418892 -0.000025149 0.001305991 -0.001840863 -0.005979747 0.000009741 0.008804129 -0.003136326 0.000038284 -0.008877150 0.005818938 0.000045750 0.035979930 0.008931671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.440714071241 -912.440776873595 -0.000062802354 -912.440764095169 0.000012778426 -912.440783509576 -0.000019414407 -912.440784352531 -0.000000842955 -912.440784403477 -0.000000050946 -912.440784421543 -0.000000018066 -912.440784422626 -0.000000001083 -912.440784422779 -0.000000000153 -912.440784422809 -0.000000000030 -912.440784422808 0.000000000001 -912.440784423 11 9.090480724204e+02 -3.502914765033e+03 1.003618256989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 V V V V V V V V -100.690180 -14.038880 -14.014469 -13.994059 -13.990148 -10.006979 -9.990912 -9.986321 -9.941765 -9.929955 -9.908985 -9.169226 -6.994870 -6.981619 -6.980765 -0.926817 -0.883885 -0.834070 -0.807334 -0.753976 -0.698080 -0.670191 -0.635077 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22.701122 31.454812 31.513269 31.540552 31.576966 217.734198 137.016840 22.046730 22.045970 22.045359 22.045411 15.958544 15.956823 15.957573 15.957861 15.957981 15.953985 21.398040 20.479050 20.497031 20.497807 1.824975 1.894142 1.997968 2.052647 2.676649 1.906540 1.527176 1.684432 1.833892 1.735084 1.470247 1.598225 1.541578 1.475622 1.028900 1.428451 1.680688 1.163581 1.538958 1.010209 1.825656 1.159059 1.521840 1.333596 2.224835 2.084883 2.168030 1.907286 1.788074 1.625806 1.877249 1.824466 2.817782 1.478860 1.406256 1.150982 2.156689 1.240241 1.304637 1.249273 0.666145 1.437147 1.239301 1.663561 1.391879 1.698716 1.575799 1.715790 1.272459 1.453935 1.796494 1.244719 1.884008 1.801289 1.031425 1.798487 1.647790 2.001308 2.027444 1.380951 1.610704 2.412928 1.485457 2.730326 2.802657 1.582871 2.482511 2.203725 2.904617 2.074985 2.015430 2.404181 2.143766 3.570474 2.934146 2.376811 2.332568 2.280183 2.136992 3.069030 2.372474 2.698208 2.771084 2.799197 2.557352 2.848598 2.698267 2.802444 3.048223 3.201342 2.622701 2.909107 2.637966 2.722189 2.515796 3.122129 2.550538 2.680315 2.689282 2.949721 2.992214 3.115041 3.480446 3.872163 3.944627 4.221749 16.519653 16.519069 16.580313 34.862775 57.404948 57.400330 57.400138 57.391468 57.393765 57.390919 80.071799 80.069550 80.073103 80.070982 561.933363 9.090480724204D+02 PT370.200S Thu Feb 8 17:55:32 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N C C C C C C H H H H H H H H H 0.007278 -0.132439 -0.130921 -0.041006 -0.582283 0.307712 -0.644317 -0.613495 -0.260819 -0.045697 -0.193579 0.241162 0.241203 0.226210 0.250495 0.203292 0.250431 0.259553 0.332125 0.325095 0.00000 -10.00698 -9.99091 -9.98632 -9.94176 -9.92996 -9.90898 -9.16923 -6.99487 -6.98162 -6.98077 -0.92682 -0.88388 -0.83407 -0.80733 -0.75398 -0.69808 -0.67019 -0.63508 -0.58560 -0.55208 -0.49887 -0.48755 -0.45144 -0.44701 -0.42750 -0.41492 -0.40612 -0.38874 -0.37649 -0.36858 -0.35807 -0.35070 -0.31476 -0.30182 -0.25956 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97477 1.01011 1.09081 0.91671 1.79544 1.79004 1.80190 0.22790 0.22833 0.22797 0.83000 0.76069 0.90597 0.82642 0.71842 0.97882 1.15911 0.83116 0.81343 0.69544 0.94619 0.94056 1.20462 0.07361 0.04416 0.42526 1.15961 0.83047 0.87286 0.73054 0.97488 1.05533 0.94050 0.02700 0.19006 0.33366 1.15965 0.83045 0.87866 0.71928 1.12140 0.90722 0.93419 0.26860 -0.10915 0.31034 1.15906 0.83136 0.82247 0.72357 0.99440 0.96006 1.20186 0.17947 0.18072 0.53625 1.17443 0.81422 0.77877 0.24389 0.86043 0.90340 0.78397 -0.06037 0.00797 0.19611 1.17425 0.81440 0.73328 0.70800 0.91608 0.81578 0.95578 0.20091 0.11048 0.21448 1.17427 0.81437 0.73742 0.68769 0.88625 0.82769 0.96550 0.17008 0.11000 0.23604 1.17422 0.81423 0.74104 0.46474 0.88046 0.92375 0.86391 -0.10578 0.19094 0.29241 1.17444 0.81436 0.78458 0.23514 0.88053 0.86439 0.78588 0.25650 0.06014 0.18835 1.17448 0.81406 0.75714 0.59948 0.88514 0.83134 0.79905 0.13511 -0.04468 0.22995 0.51025 0.24863 0.51029 0.24841 0.51259 0.26269 0.50929 0.24007 0.51378 0.28665 0.50927 0.23984 0.51063 0.22845 0.48786 0.17720 0.48928 0.18347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N C C C C C C H H H H H H H H H -0.052150 -0.133547 -0.114905 -0.020635 -0.589231 0.297172 -0.643438 -0.609313 -0.239920 -0.044303 -0.181084 0.241122 0.241293 0.224724 0.250640 0.199577 0.250887 0.260919 0.334943 0.327249 0.00000 -1.77405948e+00 7.33803978e-01 1.02502101e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5092 1.8651 0.0026 4.8797 -66.7147 -63.0941 -74.6064 11.0940 -0.0013 0.0074 1.4237 5.0443 -6.4680 11.0940 -0.0013 0.0074 -82.0361 86.3028 -0.1591 -5.1945 36.1687 -0.0490 -12.7175 15.5979 -0.0473 -0.0121 -1738.0363 -1028.5175 -89.5535 192.6451 0.3608 203.5951 -0.4571 0.1880 -0.5442 -447.4025 -334.8534 -217.0172 -0.0956 0.1310 36.8561 0 -912.4407844 4.631E-9 3.011E-4 1.0584794,3.7503273,-4.8088067,8.2481404,-0.0009496,0.0054844 C01 [X(C6H9Cl1N4)] -1.7740595 0.733804 0.001025 @ -0.000035185 -0.000124854 -0.000004077 0.000694314 0.000184064 0.000001426 0.000179073 0.000078548 0.000045075 0.000191659 -0.000802931 0.000038713 -0.000053696 -0.000697604 0.000039058 -0.000669219 -0.000537201 0.000040836 -0.000276562 0.000011693 -0.000001118 -0.000366173 -0.000300043 -0.000019947 -0.000013690 -0.000333264 -0.000016571 0.000030467 0.001289516 -0.000166940 0.000183406 0.000801467 0.000032409 0.000004773 0.000038628 0.000009411 0.000000401 0.000021367 -0.000022183 0.000003547 -0.000054264 0.000011818 0.000011273 0.000024077 0.000043411 0.000088191 -0.000011334 0.000001485 0.000016551 0.000021015 -0.000037539 -0.000104206 0.000173085 -0.000010831 -0.000093861 0.000243523 0.000007179 0.000208937 -0.000025488 0.000008385 163.54399999999998 AuxInfo=1/0/N:7,8,9,11,6,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:20ClNN2N2NC3CCC3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s2;s6;s3s4s5;s1s4s9;s7;s7;s7;s8;s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000251735 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.54399999999998 0 1 AuxInfo=1/0/N:7,8,9,11,6,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:20ClNN2N2NC3CCC3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s2;s6;s3s4s5;s1s4s9;s7;s7;s7;s8;s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4289.inp" -scrdir="/scratch/" chk=000251735-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 000251735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 1 1 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 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| 0.001320 0.000303 0.015053 0.004053 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.718556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.8076283625 136 312 136 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54399999999998 AuxInfo=1/0/N:7,8,9,11,6,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:20ClNN2N2NC3CCC3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s2;s6;s3s4s5;s1s4s9;s7;s7;s7;s8;s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.244270 0.000000 4.582029 2.346399 0.000000 2.709324 4.186007 2.449632 0.000000 5.045856 4.688009 2.341610 2.339157 0.000000 4.095920 1.379961 1.375157 2.806885 3.585044 0.000000 5.467686 1.469557 3.706002 5.114151 6.021665 2.469452 0.000000 6.545885 1.476300 2.716384 5.038407 4.852898 2.461685 2.562465 0.000000 2.778358 2.466041 2.452243 2.441900 4.112771 1.439265 2.880413 3.805352 0.000000 3.979935 3.581524 1.364253 1.380254 1.375562 2.334000 4.803335 4.080359 2.737317 0.000000 1.833797 3.686807 2.748326 1.341178 3.534576 2.396959 4.275889 4.852903 1.400392 2.288778 0.000000 5.210909 2.143192 4.092612 5.180628 6.313115 2.811885 1.108092 3.298840 2.877595 5.046935 4.223890 0.000000 5.200640 2.142458 4.088912 5.172753 6.308216 2.806851 1.107960 3.303636 2.868842 5.041411 4.214768 1.794544 0.000000 6.567322 2.105747 4.451884 6.117480 6.793424 3.369797 1.100688 2.599005 3.963845 5.666117 5.351067 1.786824 1.786473 0.000000 6.773773 2.137587 2.692258 5.042583 4.572594 2.778850 3.295941 1.104489 4.146949 3.974609 5.033426 3.765591 4.172412 3.373992 0.000000 7.351411 2.108146 3.802665 6.064221 5.953197 3.364302 2.595455 1.102118 4.573706 5.166363 5.750683 3.363053 3.369793 2.159068 1.800435 0.000000 6.774644 2.137349 2.688870 5.041015 4.568238 2.778039 3.297837 1.104436 4.147766 3.971802 5.033328 4.171067 3.774231 3.372679 1.778299 1.800441 0.000000 2.906623 2.782969 3.451848 3.412557 5.200370 2.232148 2.603246 4.248899 1.088258 3.825123 2.175702 2.400798 2.391405 3.691619 4.710388 4.808823 4.712748 0.000000 5.056881 5.590681 3.261203 2.498373 1.016257 4.396240 6.863063 5.849572 4.679932 2.066980 3.827075 7.090061 7.084191 7.692659 5.568720 6.951366 5.564618 5.744553 0.000000 5.970424 4.764684 2.521852 3.266515 1.015894 3.888393 6.190205 4.613519 4.701639 2.071317 4.353572 6.572319 6.568756 6.829871 4.233794 5.682679 4.228077 5.780048 1.776715 0.000000 C6H9ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.54399999999998 AuxInfo=1/0/N:7,8,9,11,6,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:20ClNN2N2NC3CCC3C3C3HHHHHHHHH/rB:;;;;s2s3;s2;s2;s6;s3s4s5;s1s4s9;s7;s7;s7;s8;s8;s8;s9;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.2756269 0.6814948 0.4467154 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= 3916 NPrTT= 19563 LenC2= 3662 LenP2D= 12611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.88D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -912.239996456274 -912.249487001219 -0.009490544945 -912.408824808790 -0.159337807571 -912.410172846238 -0.001348037448 -912.438886439383 -0.028713593145 -912.440511939400 -0.001625500016 -912.440689756986 -0.000177817587 -912.440709239207 -0.000019482221 -912.440714224217 -0.000004985010 -912.440788556976 -0.000074332759 -912.440788663390 -0.000000106414 -912.440788644107 0.000000019283 -912.440788743841 -0.000000099734 -912.440788748375 -0.000000004534 -912.440788748762 -0.000000000387 -912.440788748773 -0.000000000010 -912.440788748777 -0.000000000005 -912.440788749 17 9.090480746579e+02 -3.502914449477e+03 1.003617957708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.89D+02 1.04D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 1.03D+02 1.76D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 4.99D-01 1.10D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 6.43D-04 5.59D-03. 42 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 7.92D-08 3.28D-05. 9 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 7.42D-12 4.14D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 9.28D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.382 2.902 127.493 -0.016 -0.019 50.760 262.194 11.677 246.245 -0.010 -0.031 76.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594.300S Thu Feb 8 17:58:06 2018 -100.69018 -14.03889 -14.01446 -13.99407 -13.99015 -10.00698 -9.99092 -9.98633 -9.94176 -9.92996 -9.90900 -9.16923 -6.99487 -6.98162 -6.98076 -0.92682 -0.88389 -0.83407 -0.80734 -0.75398 -0.69808 -0.67019 -0.63508 -0.58560 -0.55208 -0.49887 -0.48755 -0.45145 -0.44701 -0.42750 -0.41493 -0.40612 -0.38875 -0.37650 -0.36858 -0.35807 -0.35070 -0.31476 -0.30182 -0.25956 -0.25412 -0.24365 -0.20551 -0.20546 -0.18679 -0.04713 -0.02925 -0.00638 0.06549 0.07046 0.07931 0.08997 0.09317 0.11489 0.12750 0.13468 0.13592 0.14747 0.17579 0.18205 0.18557 0.21255 0.21808 0.22872 0.24175 0.25723 0.26522 0.28658 0.29947 0.31793 0.31858 0.32770 0.33580 0.33844 0.34684 0.34827 0.36891 0.37574 0.41146 0.41537 0.41674 0.45534 0.46775 0.49548 0.50686 0.51841 0.52159 0.57193 0.57891 0.58977 0.64939 0.65869 0.67425 0.69297 0.71069 0.71185 0.72978 0.74346 0.79139 0.80883 0.82861 0.84838 0.88882 0.89901 0.93102 0.98703 0.99587 1.02171 1.03751 1.05192 1.08696 1.09760 1.12119 1.15399 1.20920 1.23598 1.30150 1.36460 1.43111 1.47080 1.55862 5.88798 5.91137 5.92447 8.83137 22.32449 22.44761 22.51802 22.52698 22.56297 22.70111 31.45482 31.51326 31.54055 31.57696 217.73420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N C C C C C C H H H H H H H H H -0.052180 -0.133286 -0.114997 -0.020649 -0.589253 0.297073 -0.643527 -0.609477 -0.239868 -0.044263 -0.181026 0.241123 0.241294 0.224733 0.250651 0.199622 0.250897 0.260960 0.334932 0.327241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N N C C C C C C -0.052180 -0.133286 -0.114997 -0.020649 0.072920 0.297073 0.063622 0.091693 0.021093 -0.044263 -0.181026 0.00000 -1.91238162e+00 1.67580977e-01 -4.55123805e-05 1.42382134e+02 2.90151593e+00 1.27492541e+02 -1.58899382e-02 -1.92665628e-02 5.07599136e+01 -48.3852 -7.0740 -7.0422 -0.0015 0.0018 0.0029 7.3246 72.8378 115.9156 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 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|A|A|A|A|A|A|A|A|A -48.2619 72.8294 115.9128 135.1413 164.4026 176.8036 217.4379 241.7280 271.4298 332.9109 366.8218 408.8198 454.7874 528.2017 530.2545 557.3667 589.1498 605.8389 670.7518 763.0604 791.8388 800.1156 888.8283 935.9183 971.6723 1054.9676 1072.5916 1107.2996 1116.8061 1156.9967 1198.3305 1271.6498 1317.5654 1356.4856 1419.3679 1431.1256 1450.4764 1457.4434 1464.1855 1475.1537 1489.1432 1498.8153 1544.0706 1575.3412 1608.6385 2956.5263 2988.1882 3025.3039 3068.4408 3102.7934 3112.8370 3219.7388 3561.9616 3722.6990 1.1273 2.7605 2.6419 1.3675 4.7578 7.4778 3.3128 4.1427 3.8624 5.8771 3.4323 4.9754 1.2077 3.9939 1.0628 3.7658 5.9946 7.5702 3.7338 4.3028 7.3291 1.9310 7.7314 5.3490 2.1730 1.5315 2.0719 1.2349 1.3305 1.5074 2.7783 4.2875 6.9143 2.9309 2.1569 1.1680 1.0419 2.2922 2.2534 1.0433 1.1594 1.2224 2.5811 6.7179 1.7232 1.0375 1.0339 1.1014 1.1013 1.1003 1.0970 1.0932 1.0440 1.1061 0.0015 0.0086 0.0209 0.0147 0.0758 0.1377 0.0923 0.1426 0.1677 0.3838 0.2721 0.4899 0.1472 0.6565 0.1761 0.6893 1.2259 1.6371 0.9897 1.4761 2.7076 0.7284 3.5987 2.7606 1.2088 1.0042 1.4044 0.8921 0.9777 1.1889 2.3506 4.0850 7.0720 3.1775 2.5602 1.4095 1.2914 2.8687 2.8463 1.3377 1.5149 1.6179 3.6257 9.8228 2.6273 5.3432 5.4393 5.9390 6.1091 6.2413 6.2626 6.6770 7.8040 9.0316 0.5959 0.0271 2.2121 5.7800 0.4607 2.9982 6.4621 1.4271 1.9160 15.4971 1.0685 2.6445 313.7864 0.4998 1.2531 4.6837 10.0524 5.3543 4.0805 2.5212 43.3336 55.4422 7.9053 75.9268 8.7153 25.9703 4.3479 0.0026 0.9886 28.6387 49.9753 13.3981 22.4430 32.1567 113.8905 3.6297 5.1037 189.9491 42.1613 17.3951 23.1562 104.0860 173.6922 936.2262 380.5595 66.0706 61.6724 34.9752 28.9115 7.6962 37.0437 0.4903 110.7208 47.4430 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.08 -0.14 -0.05 0.08 -0.14 0.00 0.00 -0.02 0.30 0.37 -0.30 0.00 0.00 0.54 -0.30 -0.37 -0.30 0.00 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