Gaussian 09 GINC-KIMIK2029 CBGUSER 000243422 EM64L-G09RevD.01 20-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 254.47939999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,15,1,2,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s6;s6;s1s7;s8;s9;s11s12;s2s5s10;s3s4s5;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12023.inp" -scrdir="/scratch/" chk=000243422.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 000243422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 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 R21 1 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 10 14 15 7 15 14 15 7 8 9 10 11 16 12 17 14 13 18 13 19 20 1.6915 1.7045 1.7069 1.3603 1.368 1.3579 1.3684 1.4827 1.4021 1.4021 1.4168 1.3975 1.0894 1.3975 1.0894 1.4091 1.3989 1.0895 1.3989 1.0895 1.0895 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 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 7 14 7 7 8 4 4 6 6 6 11 6 6 12 1 1 7 8 8 13 9 9 13 11 11 12 2 2 5 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 8 9 9 6 10 10 11 16 16 12 17 17 7 14 14 13 18 18 13 19 19 12 20 20 5 10 10 4 5 5 117.3513 116.3838 119.6555 119.6562 120.6882 117.8752 120.7587 121.366 119.407 120.2818 120.3108 119.4071 120.2822 120.3103 120.9556 121.2194 117.8249 120.1764 119.7919 120.0314 120.1764 119.7916 120.0318 120.143 119.9283 119.9285 117.6782 120.2967 122.0251 117.3143 117.0295 125.6562 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 D37 D38 D39 D40 D41 D42 D43 D44 15 15 7 7 15 15 14 14 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 16 16 6 6 17 17 1 1 7 7 8 8 18 18 9 9 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 15 15 14 14 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 6 10 3 5 2 10 3 4 4 10 4 10 11 16 11 16 12 17 12 17 1 14 1 14 13 18 13 18 13 19 13 19 2 5 2 5 12 20 12 20 11 20 11 20 -179.9966 0.0046 179.9993 -0.0014 179.9904 0.0069 179.995 -0.0043 -89.9245 90.0742 89.9467 -90.0546 -179.661 0.5595 0.4691 -179.3103 179.6613 -0.5585 -0.4689 179.3114 -179.998 -0.0022 0.0032 179.9991 -0.18 179.9943 179.5994 -0.2263 0.1795 -179.9939 -179.6007 0.2259 0.0089 179.992 -179.987 -0.0039 -0.1048 -179.9393 179.7206 -0.114 0.105 179.9396 -179.7212 0.1134 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|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-06 107 120 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= 6328 NPrTT= 31203 LenC2= 5484 LenP2D= 17817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.05D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00995 0.01620 0.01736 0.01915 0.01953 0.02050 0.02068 0.02088 0.02102 0.02104 0.02105 0.02112 0.02113 0.02114 0.02132 0.02143 0.02152 0.15997 0.16000 0.16000 0.16000 0.16002 0.17229 0.22000 0.22004 0.23489 0.24961 0.24997 0.25000 0.25000 0.25000 0.25399 0.25607 0.28082 0.33989 0.34829 0.34868 0.34872 0.34881 0.34892 0.35220 0.36398 0.41576 0.41701 0.41717 0.43832 0.45409 0.45728 0.45853 0.47421 0.48589 0.49976 0.51654 0.54328 RFO step: Lambda=-3.88036911D-06. 1 2 0.00067174 0.00000067 0.00000037 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D37 D38 D39 D40 D41 D42 D43 D44 3.39381 3.40812 3.40388 2.59362 2.55015 2.53947 2.55480 2.82857 2.67653 2.67653 2.69284 2.66906 2.07040 2.66906 2.07040 2.67935 2.67186 2.06981 2.67186 2.06981 2.07013 2.03961 2.03090 2.09538 2.09539 2.09232 2.05372 2.09513 2.13433 2.09362 2.09426 2.09530 2.09363 2.09426 2.09529 2.10744 2.12485 2.05089 2.09782 2.08861 2.09675 2.09782 2.08861 2.09675 2.09116 2.09601 2.09601 2.04166 2.11199 2.12953 2.03480 2.02808 2.22030 3.14158 0.00001 3.14148 0.00005 3.14158 0.00008 -3.14152 -0.00010 -1.56261 1.57896 1.56395 -1.57766 3.12859 -0.00884 0.00200 -3.13543 -3.12858 0.00885 -0.00199 3.13544 3.14158 -0.00002 0.00002 -3.14159 -0.00041 -3.13993 3.13701 -0.00251 0.00038 3.13992 -3.13705 0.00249 0.00006 3.14156 -3.14152 -0.00002 -0.00120 -3.14134 3.13832 -0.00183 0.00121 3.14136 -3.13832 0.00183 -0.00052 -0.00023 0.00029 0.00071 -0.00067 -0.00022 0.00045 -0.00035 -0.00004 -0.00004 -0.00015 -0.00001 -0.00007 -0.00001 -0.00007 -0.00013 -0.00009 -0.00002 -0.00009 -0.00002 -0.00003 -0.00006 -0.00017 -0.00003 -0.00002 0.00005 -0.00015 -0.00024 0.00038 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00010 -0.00010 0.00020 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00013 -0.00018 0.00005 0.00001 -0.00022 0.00022 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00057 0.00097 0.00138 0.00055 -0.00030 -0.00024 0.00003 -0.00052 -0.00020 -0.00020 -0.00037 -0.00019 -0.00011 -0.00019 -0.00011 -0.00013 -0.00022 -0.00011 -0.00022 -0.00011 -0.00011 0.00015 -0.00012 -0.00007 -0.00007 0.00014 0.00019 -0.00050 0.00030 -0.00011 0.00010 0.00002 -0.00011 0.00010 0.00002 -0.00056 0.00016 0.00039 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00006 -0.00002 0.00007 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00010 0.00010 0.00047 -0.00007 0.00034 -0.00020 -0.00047 0.00007 -0.00034 0.00020 0.00000 0.00000 0.00001 0.00000 -0.00035 -0.00026 0.00019 0.00028 0.00035 0.00026 -0.00019 -0.00028 0.00001 -0.00001 0.00002 -0.00001 0.00037 0.00022 0.00027 0.00013 -0.00036 -0.00022 -0.00027 -0.00013 -0.00150 -0.00091 0.00045 0.00123 -0.00130 -0.00036 0.00089 -0.00076 0.00009 0.00009 -0.00011 0.00014 -0.00013 0.00014 -0.00013 -0.00019 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00023 -0.00077 -0.00007 -0.00006 0.00014 -0.00081 -0.00070 0.00151 -0.00012 0.00001 0.00010 -0.00012 0.00001 0.00010 -0.00014 -0.00048 0.00062 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00010 -0.00005 -0.00005 0.00054 -0.00067 0.00013 0.00005 -0.00099 0.00094 0.00004 0.00004 0.00037 -0.00019 0.00007 -0.00018 -0.00030 0.00025 0.00001 0.00001 0.00082 0.00081 -0.00018 0.00158 -0.00098 0.00078 0.00019 -0.00158 0.00099 -0.00077 -0.00009 0.00002 -0.00009 0.00002 0.00129 0.00089 -0.00048 -0.00088 -0.00131 -0.00090 0.00046 0.00086 -0.00010 0.00016 -0.00020 0.00005 -0.00160 -0.00021 -0.00120 0.00019 0.00161 0.00022 0.00120 -0.00018 -0.00093 0.00005 0.00183 0.00178 -0.00160 -0.00060 0.00092 -0.00128 -0.00011 -0.00011 -0.00047 -0.00005 -0.00025 -0.00005 -0.00025 -0.00032 -0.00026 -0.00009 -0.00026 -0.00009 -0.00013 -0.00008 -0.00089 -0.00014 -0.00013 0.00028 -0.00062 -0.00119 0.00181 -0.00023 0.00011 0.00012 -0.00023 0.00011 0.00012 -0.00069 -0.00032 0.00101 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00010 0.00012 -0.00006 -0.00006 0.00056 -0.00069 0.00013 -0.00001 -0.00101 0.00102 0.00004 0.00004 0.00035 -0.00018 0.00007 -0.00016 -0.00029 0.00024 -0.00002 -0.00003 0.00092 0.00091 0.00029 0.00151 -0.00064 0.00058 -0.00028 -0.00150 0.00065 -0.00057 -0.00009 0.00001 -0.00008 0.00002 0.00094 0.00063 -0.00029 -0.00059 -0.00096 -0.00064 0.00027 0.00058 -0.00009 0.00015 -0.00019 0.00005 -0.00124 0.00001 -0.00093 0.00032 0.00125 0.00000 0.00093 -0.00031 3.39288 3.40818 3.40571 2.59541 2.54855 2.53888 2.55571 2.82729 2.67642 2.67642 2.69237 2.66902 2.07015 2.66901 2.07015 2.67903 2.67161 2.06972 2.67161 2.06972 2.07000 2.03953 2.03002 2.09524 2.09526 2.09260 2.05310 2.09394 2.13614 2.09339 2.09436 2.09542 2.09340 2.09437 2.09541 2.10675 2.12453 2.05191 2.09785 2.08868 2.09665 2.09785 2.08868 2.09665 2.09127 2.09595 2.09595 2.04223 2.11130 2.12966 2.03479 2.02708 2.22132 -3.14157 0.00005 -3.14136 -0.00013 -3.14154 -0.00008 3.14138 0.00014 -1.56263 1.57893 1.56487 -1.57675 3.12888 -0.00732 0.00136 -3.13485 -3.12886 0.00735 -0.00133 3.13488 3.14150 -0.00001 -0.00006 -3.14157 0.00052 -3.13930 3.13673 -0.00310 -0.00058 3.13927 -3.13678 0.00307 -0.00003 -3.14148 3.14148 0.00002 -0.00243 -3.14133 3.13739 -0.00151 0.00246 3.14136 -3.13739 0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000706 0.000153 0.002835 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.545585e-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 R21 1 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 10 14 15 7 15 14 15 7 8 9 10 11 16 12 17 14 13 18 13 19 20 1.7959 1.8035 1.8013 1.3725 1.3495 1.3438 1.3519 1.4968 1.4164 1.4164 1.425 1.4124 1.0956 1.4124 1.0956 1.4178 1.4139 1.0953 1.4139 1.0953 1.0955 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A28 A29 A30 A31 A32 7 14 7 7 8 4 4 6 6 6 11 6 6 12 1 1 7 8 8 13 9 9 13 11 11 12 2 2 5 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 8 9 9 6 10 10 11 16 16 12 17 17 7 14 14 13 18 18 13 19 19 12 20 20 5 10 10 4 5 5 116.861 116.3622 120.0563 120.057 119.8812 117.6697 120.0423 122.288 119.9558 119.9921 120.0516 119.9559 119.9922 120.0515 120.7474 121.745 117.5076 120.1963 119.6688 120.1349 120.1962 119.6688 120.1349 119.8145 120.0927 120.0927 116.9787 121.0082 122.0131 116.5856 116.2006 127.2138 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 D37 D38 D39 D40 D41 D42 D43 15 15 7 7 15 15 14 14 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 16 16 6 6 17 17 1 1 7 7 8 8 18 18 9 9 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 15 15 14 14 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 6 10 3 5 2 10 3 4 4 10 4 10 11 16 11 16 12 17 12 17 1 14 1 14 13 18 13 18 13 19 13 19 2 5 2 5 12 20 12 20 11 20 11 -180.0009 0.0005 -180.0066 0.0031 -180.0008 0.0044 180.0041 -0.0055 -89.531 90.4677 89.6079 -90.3935 179.2551 -0.5063 0.1148 -179.6466 -179.2542 0.5073 -0.1139 179.6477 179.9995 -0.0012 0.0009 -179.9998 -0.0235 -179.905 179.7377 -0.1437 0.0218 179.9041 -179.7397 0.1427 0.0034 -180.0021 180.0041 -0.0013 -0.0686 -179.9856 179.8123 -0.1048 0.0695 179.9865 -179.8123 -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 = 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22401 0.97485 1.00886 1.09661 0.91634 1.80005 1.78676 1.80190 0.22666 0.22780 0.22709 0.89940 0.72971 0.91580 0.82728 0.57282 0.92505 0.74384 1.22400 0.97492 1.00902 1.10062 0.90104 1.79707 1.79003 1.80130 0.22701 0.22747 0.22727 0.86027 0.77114 0.90658 0.78058 0.62999 0.92547 0.74384 1.22400 0.97484 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0.22495 1.17433 0.81427 0.77607 0.50757 0.88418 0.86015 0.82651 0.25948 0.07376 0.22463 0.51731 0.23496 0.51731 0.23496 0.51806 0.24520 0.51806 0.24520 0.51811 0.24424 -3.0881 1.4650 -0.0009 3.4180 -104.8163 -112.2293 -98.2766 1.0458 -0.0012 0.0072 0.2911 -7.1219 6.8308 1.0458 -0.0012 0.0072 -216.7555 -26.2101 -0.0088 -27.6923 -8.2656 -0.0107 -55.1230 -13.5407 -0.0052 -0.0138 -3939.2384 -1779.5896 -324.8348 43.5590 -0.2152 7.9880 0.2038 -0.1929 0.2593 -985.9984 -682.7088 -370.7767 0.1214 -0.0569 8.0805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.47939999999988 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,15,1,2,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s6;s6;s1s7;s8;s9;s11s12;s2s5s10;s3s4s5;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.291903 0.000000 6.292943 5.361159 0.000000 4.079720 4.570633 2.690972 0.000000 4.070368 2.693970 2.687494 2.419840 0.000000 3.155006 5.369457 5.139263 2.456043 4.287241 0.000000 2.805838 4.113979 3.967757 1.372486 2.791162 1.496814 0.000000 3.750275 6.131311 5.872013 3.322906 5.144419 1.416360 2.523917 0.000000 3.749077 6.130619 5.872738 3.323518 5.144456 1.416360 2.523926 2.451738 0.000000 1.795926 2.810256 4.497026 2.423344 2.415840 2.559254 1.424990 3.432719 3.432171 0.000000 4.714257 7.417194 7.110908 4.585192 6.523825 2.449239 3.819790 1.412406 2.827260 4.710899 0.000000 4.713317 7.416630 7.111497 4.585630 6.523853 2.449240 3.819796 2.827261 1.412406 4.710506 2.446635 0.000000 5.130473 7.985106 7.658793 5.103792 7.116872 2.830780 4.327530 2.450061 2.450060 5.236799 1.413889 1.413889 0.000000 2.813383 1.803501 3.934859 2.767840 1.343831 3.828336 2.430478 4.678906 4.678551 1.417850 6.023985 6.023713 6.597089 0.000000 4.491714 3.946498 1.801258 1.349481 1.351940 3.683258 2.319164 4.526665 4.527122 2.695789 5.855339 5.855687 6.420520 2.290652 0.000000 3.903015 5.930612 5.702514 3.385310 4.952625 2.181249 2.735782 1.095610 3.444749 3.473279 2.178328 3.922863 3.442546 4.541670 4.408304 0.000000 3.900961 5.929338 5.703847 3.386382 4.952694 2.181250 2.735798 3.444750 1.095610 3.472314 3.922862 2.178327 3.442545 4.541018 4.409142 4.350358 0.000000 5.447954 8.126232 7.812636 5.399661 7.283782 3.439850 4.696014 2.173950 3.922550 5.523091 1.095298 3.440616 2.180297 6.792265 6.624593 2.503225 5.018149 0.000000 5.446508 8.125316 7.813589 5.400321 7.283826 3.439850 4.696022 3.922552 2.173949 5.522494 3.440616 1.095298 2.180298 6.791835 6.625139 5.018150 2.503223 4.348078 0.000000 6.079235 9.032214 8.685406 6.172175 8.212106 3.926247 5.422990 3.442461 3.442460 6.308982 2.179986 2.179986 1.095467 7.680704 7.498450 4.347089 4.347088 2.513037 2.513039 0.000000 0.5557235 0.3006934 0.2098726 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= 175 175 175 175 175 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= 6328 NPrTT= 31203 LenC2= 5455 LenP2D= 17684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.14D-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= 175 175 175 175 175 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1872.58006699192 -1872.57352945096 0.006537540958 -1872.73687024791 -0.163340796946 -1872.73188239154 0.004987856368 -1872.79142223808 -0.059539846541 -1872.79528086294 -0.003858624852 -1872.79559281517 -0.000311952236 -1872.79570775077 -0.000114935595 -1872.79571331449 -0.000005563724 -1872.79590667501 -0.000193360517 -1872.79590655208 0.000000122926 -1872.79590670536 -0.000000153279 -1872.79590715116 -0.000000445797 -1872.79590717470 -0.000000023541 -1872.79590717538 -0.000000000678 -1872.79590717542 -0.000000000048 -1872.79590717549 -0.000000000065 -1872.79590717547 0.000000000019 -1872.79590718 18 1.867378175422e+03 -6.871663020621e+03 1.908093487495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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. -1.21496684e+00 5.76379312e-01 -3.38112877e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.025930454 0.048751110 -0.000020854 0.029559597 0.035828603 -0.000010871 0.018466256 -0.036556211 0.000015950 0.011224353 -0.008346991 0.000007552 -0.006438570 -0.003961364 -0.000008132 0.008210694 -0.001406081 -0.000001619 0.004850848 -0.001931135 -0.000004610 0.002950557 0.000187084 -0.005458797 0.002944366 0.000195090 0.005463318 0.015847058 -0.037135386 0.000012469 -0.005245630 -0.000234887 -0.009322576 -0.005241160 -0.000224368 0.009325903 -0.010994024 0.000462132 -0.000004776 -0.013688518 -0.042281047 0.000033539 -0.022727400 0.046524182 -0.000024843 0.002212834 0.000003475 -0.003281673 0.002212171 0.000006788 0.003280858 -0.002056696 -0.000029236 -0.003453986 -0.002057649 -0.000025816 0.003453600 -0.004098635 0.000174057 -0.000000450 0.048751110 0.015290099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1872.81046785313 -1872.81050626127 -0.000038408142 -1872.81049947833 0.000006782939 -1872.81051210969 -0.000012631360 -1872.81051239761 -0.000000287917 -1872.81051246025 -0.000000062640 -1872.81051246766 -0.000000007410 -1872.81051246869 -0.000000001031 -1872.81051246874 -0.000000000052 -1872.81051246880 -0.000000000060 -1872.81051246880 0.000000000002 -1872.81051247 11 1.866615521146e+03 -6.825245585966e+03 1.885321683330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743551 -100.737648 -100.726487 -14.062448 -14.053163 -10.053427 -10.048122 -10.018300 -10.011125 -9.944307 -9.929292 -9.929275 -9.925633 -9.925495 -9.925164 -9.222248 -9.216470 -9.205448 -7.048657 -7.042660 -7.034297 -7.033190 -7.031694 -7.028899 -7.027312 -7.017866 -7.016199 -0.976757 -0.884783 -0.850247 -0.805794 -0.798418 -0.792639 -0.730597 -0.701737 -0.695178 -0.634370 -0.618336 -0.567206 -0.558829 -0.536435 -0.498980 -0.468087 -0.450952 -0.444259 -0.430702 -0.421847 -0.416194 -0.398264 -0.393611 -0.368891 -0.346426 -0.343606 -0.330534 -0.322976 -0.314788 -0.304510 -0.303186 -0.293932 -0.291447 -0.289010 -0.258329 -0.248401 -0.245361 -0.240902 -0.117391 -0.104140 -0.068369 -0.060021 -0.055856 -0.041296 -0.003639 0.026263 0.076214 0.080412 0.110867 0.116141 0.127368 0.136827 0.147614 0.159123 0.182179 0.190844 0.194226 0.201777 0.213521 0.224167 0.246712 0.256145 0.268888 0.275140 0.280881 0.294964 0.303510 0.308455 0.312321 0.322790 0.339303 0.339629 0.354167 0.355573 0.364682 0.367057 0.377820 0.379074 0.386433 0.404340 0.412267 0.429343 0.431820 0.437553 0.453481 0.466518 0.490013 0.508345 0.512381 0.528259 0.544233 0.557656 0.582754 0.596323 0.596959 0.609348 0.625415 0.639703 0.659279 0.662753 0.670349 0.672484 0.688659 0.694430 0.707990 0.713014 0.731889 0.756775 0.781030 0.799046 0.829818 0.851758 0.891553 0.900430 0.917707 0.940809 0.960861 0.983982 1.016217 1.048421 1.100551 1.121733 1.143254 1.153687 1.193572 1.227828 1.294353 1.390272 1.406836 1.478697 5.833608 5.835678 5.854632 5.859592 5.867025 5.879042 5.883498 5.889510 5.929567 8.715925 8.839172 8.889965 22.248455 22.386604 22.408438 22.507949 22.532909 22.569052 22.629864 22.649246 22.655092 22.757516 31.460590 31.482646 217.612755 217.749573 217.805460 137.016821 137.016784 137.016776 22.044491 22.044646 15.956508 15.955919 15.954565 15.954172 15.953724 15.954069 15.955655 15.955979 15.955738 15.956358 21.398611 21.398362 21.398138 20.478692 20.478623 20.497966 20.498967 20.478259 20.497368 20.499005 20.497176 20.499002 1.848030 2.118196 2.266053 2.779569 1.884134 2.622673 2.270345 1.972748 1.611535 1.867309 2.230953 1.449408 1.672749 1.568101 1.381348 1.609091 1.199347 2.299876 1.600495 1.367008 2.183109 1.407242 1.187080 1.578907 1.650872 1.018066 1.477412 1.526335 2.287967 2.071256 2.157418 2.421978 2.300077 2.440523 2.151625 1.540784 1.145392 1.830377 1.909365 1.919231 2.524999 1.845354 1.404726 3.105956 2.975252 2.290422 1.709530 1.217317 1.040364 1.154626 1.151023 1.328770 1.823645 1.864377 1.588700 0.851429 1.252370 1.817592 1.739584 1.183935 1.357567 1.188673 1.562224 1.747172 1.308225 1.635605 1.973302 1.342464 1.830557 1.363902 1.910226 2.044563 2.151843 2.249338 1.522675 2.611538 1.821059 1.645703 1.791584 1.865722 2.072624 2.248452 2.408936 1.576054 2.330742 3.171812 2.018400 2.958121 2.070472 3.138486 2.092872 2.639866 2.280879 2.136852 2.545128 3.051835 3.022318 2.098915 2.807300 2.174293 2.904238 2.929075 2.757735 2.875067 2.768144 3.184146 2.759690 2.401420 2.691013 2.955463 2.694315 2.822848 2.973102 2.979536 2.919614 3.011466 2.734405 2.800827 3.075094 3.104640 2.832913 3.624631 2.529781 3.562468 3.808096 2.754485 2.668787 4.147150 4.086939 2.951841 16.519870 16.516137 16.515763 16.575459 16.512133 16.524491 16.578954 16.574677 16.506476 34.837081 34.892507 34.920463 57.407348 57.402320 57.402815 57.408312 57.406392 57.403138 57.398087 57.395125 57.384923 57.381961 80.070805 80.069619 561.851013 561.994621 562.066432 1.866615521146D+03 PT587S 2018-01-20T21:30:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl N N C C C C C C C C C C H H H H H 0.095170 0.102390 0.099637 0.083375 0.130791 0.356268 0.150931 -0.368402 -0.368403 -0.225783 -0.217503 -0.217503 -0.234187 -0.192418 -0.400951 0.247732 0.247730 0.236739 0.236739 0.237649 0.00000 -10.05343 -10.04812 -10.01830 -10.01112 -9.94431 -9.92929 -9.92928 -9.92563 -9.92550 -9.92516 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74355 -100.73765 -100.72649 -14.06245 -14.05316 -10.05343 -10.04812 -10.01830 -10.01112 -9.94431 -9.92929 -9.92928 -9.92563 -9.92550 -9.92516 -9.22225 -9.21647 -9.20545 -7.04866 -7.04266 -7.03430 -7.03319 -7.03169 -7.02890 -7.02731 -7.01787 -7.01620 -0.97676 -0.88478 -0.85025 -0.80579 -0.79842 -0.79264 -0.73060 -0.70174 -0.69518 -0.63437 -0.61834 -0.56721 -0.55883 -0.53644 -0.49898 -0.46809 -0.45095 -0.44426 -0.43070 -0.42185 -0.41619 -0.39826 -0.39361 -0.36889 -0.34643 -0.34361 -0.33053 -0.32298 -0.31479 -0.30451 -0.30319 -0.29393 -0.29145 -0.28901 -0.25833 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22397 0.97527 1.00915 1.09951 0.92094 1.79969 1.78495 1.80222 0.22705 0.22849 0.22737 0.89015 0.69935 0.91607 0.85613 0.60720 0.94519 0.74386 1.22397 0.97528 1.00930 1.10161 0.90751 1.79543 1.78982 1.80156 0.22758 0.22799 0.22757 0.83393 0.76194 0.90613 0.78984 0.68078 0.94523 0.74386 1.22397 0.97514 1.00946 1.10181 0.90422 1.79985 1.78550 1.80162 0.22705 0.22837 0.22759 0.89182 0.70645 0.90649 0.86392 0.61055 0.94851 1.15979 0.83022 0.89524 0.73535 0.98844 1.08543 0.84766 -0.07220 0.15982 0.26929 1.15971 0.83035 0.88931 0.70858 1.16213 0.91395 0.86956 0.22395 -0.19470 0.27181 1.17432 0.81390 0.75269 0.42260 0.87538 0.80637 0.92852 -0.14243 0.21157 -0.20186 1.17445 0.81380 0.77299 0.39776 0.94367 0.86054 0.74388 -0.08897 -0.00565 0.24608 1.17440 0.81402 0.75455 0.55122 0.92193 0.75846 0.92670 0.06557 0.23729 0.15615 1.17440 0.81402 0.75455 0.55122 0.92193 0.75847 0.92671 0.06552 0.23730 0.15618 1.17442 0.81389 0.74069 0.66325 0.89406 0.82049 0.84725 -0.06689 0.02002 0.25502 1.17442 0.81415 0.75696 0.51869 0.91611 0.75057 0.93626 0.01419 0.23921 0.09288 1.17442 0.81415 0.75696 0.51869 0.91611 0.75057 0.93625 0.01422 0.23921 0.09286 1.17443 0.81416 0.75713 0.53446 0.94314 0.74639 0.90958 0.14212 0.24013 -0.03126 1.17443 0.81404 0.75511 0.57351 0.87924 0.84715 0.80790 0.10525 -0.01021 0.22000 1.17437 0.81429 0.76872 0.54221 0.88087 0.84173 0.81847 0.25589 0.07471 0.21616 0.51440 0.24289 0.51440 0.24290 0.51506 0.25080 0.51506 0.25080 0.51510 0.24945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl N N C C C C C C C C C C H H H H H 0.043432 0.050672 0.043813 0.100961 0.165360 0.358967 0.141451 -0.360298 -0.360287 -0.162209 -0.213438 -0.213440 -0.230292 -0.166415 -0.387416 0.242706 0.242702 0.234143 0.234143 0.235446 0.00000 -1.36437445e+00 5.11593278e-01 -2.35931783e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4679 1.3003 -0.0006 3.7037 -104.9944 -114.4700 -98.4995 1.3827 -0.0008 0.0089 0.9936 -8.4820 7.4884 1.3827 -0.0008 0.0089 -229.7904 -27.3808 -0.0199 -34.6574 -8.7721 -0.0130 -58.6339 -14.5799 -0.0078 -0.0210 -4058.4565 -1880.1639 -327.9285 44.0373 -0.2006 0.7220 0.0028 -0.1843 0.0754 -1039.5029 -704.9177 -389.3288 0.0835 -0.0561 5.0781 0 -1872.8105125 2.828E-9 3.273E-4 0.7386939,-6.3061731,5.5674792,1.0279749,-0.0006004,0.0066064 C01 [X(C10H5Cl3N2)] -1.3643745 0.5115933 -0.0002359 @ 0.000225544 -0.000467722 -0.000001245 -0.000211798 -0.000124024 -0.000002114 0.000190054 -0.000224632 -0.000004102 0.000994341 -0.000736620 -0.000007532 0.000395739 0.000420616 -0.000007739 0.000213788 -0.000304911 0.000001612 -0.000872301 0.001165729 -0.000003973 0.000084103 0.000100338 -0.000080510 0.000082844 0.000107176 0.000079828 0.000101987 0.000119074 0.000003756 -0.000038561 -0.000063427 0.000072433 -0.000038016 -0.000063997 -0.000071749 0.000073622 0.000079041 -0.000000216 0.000146538 -0.000038047 0.000007451 -0.001313555 0.000134646 0.000013658 -0.000033005 -0.000036419 0.000062678 -0.000033264 -0.000036077 -0.000062242 -0.000000574 -0.000010999 0.000026071 -0.000000665 -0.000011511 -0.000026093 0.000033177 -0.000008235 0.000000026 254.47939999999988 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,15,1,2,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s6;s6;s1s7;s8;s9;s11s12;s2s5s10;s3s4s5;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000243422 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H5Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.47939999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,15,1,2,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s6;s6;s1s7;s8;s9;s11s12;s2s5s10;s3s4s5;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12400.inp" -scrdir="/scratch/" chk=000243422-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 000243422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.001337 0.000329 0.006407 0.001748 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.749315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.4978320703 184 416 184 65 65 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 0 254.47939999999988 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,15,1,2,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s6;s6;s1s7;s8;s9;s11s12;s2s5s10;s3s4s5;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.291903 0.000000 6.292943 5.361159 0.000000 4.079721 4.570633 2.690972 0.000000 4.070368 2.693969 2.687494 2.419840 0.000000 3.155005 5.369457 5.139264 2.456044 4.287241 0.000000 2.805837 4.113978 3.967757 1.372487 2.791162 1.496814 0.000000 3.750275 6.131311 5.872013 3.322907 5.144419 1.416360 2.523917 0.000000 3.749078 6.130620 5.872738 3.323519 5.144456 1.416361 2.523927 2.451739 0.000000 1.795926 2.810256 4.497026 2.423345 2.415839 2.559254 1.424990 3.432719 3.432172 0.000000 4.714256 7.417194 7.110908 4.585193 6.523825 2.449238 3.819790 1.412406 2.827260 4.710899 0.000000 4.713317 7.416630 7.111497 4.585630 6.523853 2.449240 3.819797 2.827261 1.412406 4.710506 2.446636 0.000000 5.130474 7.985106 7.658793 5.103793 7.116872 2.830780 4.327530 2.450061 2.450060 5.236800 1.413890 1.413889 0.000000 2.813383 1.803500 3.934860 2.767841 1.343831 3.828337 2.430479 4.678907 4.678552 1.417850 6.023985 6.023713 6.597090 0.000000 4.491714 3.946498 1.801258 1.349481 1.351941 3.683259 2.319164 4.526666 4.527122 2.695789 5.855339 5.855687 6.420521 2.290652 0.000000 3.903016 5.930613 5.702514 3.385310 4.952625 2.181249 2.735782 1.095610 3.444750 3.473279 2.178328 3.922863 3.442547 4.541671 4.408305 0.000000 3.900961 5.929338 5.703848 3.386383 4.952694 2.181251 2.735798 3.444751 1.095610 3.472314 3.922862 2.178326 3.442545 4.541018 4.409142 4.350358 0.000000 5.447953 8.126232 7.812635 5.399661 7.283782 3.439849 4.696014 2.173950 3.922550 5.523091 1.095297 3.440616 2.180297 6.792265 6.624593 2.503225 5.018149 0.000000 5.446508 8.125316 7.813589 5.400321 7.283827 3.439851 4.696023 3.922552 2.173949 5.522494 3.440617 1.095298 2.180298 6.791836 6.625139 5.018151 2.503223 4.348078 0.000000 6.079236 9.032214 8.685406 6.172176 8.212106 3.926247 5.422990 3.442461 3.442460 6.308982 2.179986 2.179987 1.095467 7.680705 7.498450 4.347089 4.347088 2.513037 2.513040 0.000000 C10H5Cl3N2 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 0 254.47939999999988 AuxInfo=1/0/N:13,11,12,8,9,6,10,7,14,15,1,2,3,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.2/rA:20ClClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s6;s6;s1s7;s8;s9;s11s12;s2s5s10;s3s4s5;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.5557235 0.3006934 0.2098726 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= 6328 NPrTT= 31203 LenC2= 5455 LenP2D= 17684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.14D-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= 175 175 175 175 175 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1872.61338318813 -1872.57635057628 0.037032611845 -1872.74215603421 -0.165805457927 -1872.73939803400 0.002758000212 -1872.80542902497 -0.066030990967 -1872.80983152882 -0.004402503853 -1872.81020205691 -0.000370528091 -1872.81031310554 -0.000111048631 -1872.81031944171 -0.000006336170 -1872.81052606893 -0.000206627223 -1872.81052530553 0.000000763407 -1872.81052649958 -0.000001194049 -1872.81052655838 -0.000000058805 -1872.81052662064 -0.000000062254 -1872.81052662253 -0.000000001897 -1872.81052662256 -0.000000000030 -1872.81052662256 0.000000000005 -1872.81052662259 -0.000000000028 -1872.81052662 18 1.866615457947e+03 -6.825245427201e+03 1.885321610561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137092. IVT= 122662 IEndB= 122662 NGot= 939524096 MDV= 794552725 LenX= 794552725 LenY= 794518428 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= 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148020739. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.23D-14 1.59D-09 XBig12= 3.72D+02 8.89D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.23D-14 1.59D-09 XBig12= 1.01D+02 1.64D+00. 60 vectors produced by pass 2 Test12= 1.23D-14 1.59D-09 XBig12= 7.33D-01 1.86D-01. 60 vectors produced by pass 3 Test12= 1.23D-14 1.59D-09 XBig12= 2.17D-03 7.28D-03. 56 vectors produced by pass 4 Test12= 1.23D-14 1.59D-09 XBig12= 9.72D-07 1.20D-04. 20 vectors produced by pass 5 Test12= 1.23D-14 1.59D-09 XBig12= 1.54D-10 2.43D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.59D-09 XBig12= 2.35D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 318 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.843 6.526 152.814 -0.012 0.017 96.725 349.994 16.426 308.686 -0.018 0.053 189.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT935.400S 2018-01-20T21:34:25.000+01:00 -100.74355 -100.73765 -100.72648 -14.06245 -14.05316 -10.05343 -10.04812 -10.01830 -10.01112 -9.94431 -9.92929 -9.92928 -9.92563 -9.92550 -9.92517 -9.22225 -9.21647 -9.20545 -7.04866 -7.04266 -7.03430 -7.03319 -7.03169 -7.02890 -7.02732 -7.01786 -7.01620 -0.97676 -0.88478 -0.85025 -0.80579 -0.79842 -0.79264 -0.73060 -0.70174 -0.69518 -0.63437 -0.61834 -0.56721 -0.55883 -0.53643 -0.49898 -0.46809 -0.45095 -0.44426 -0.43070 -0.42185 -0.41619 -0.39826 -0.39361 -0.36889 -0.34643 -0.34361 -0.33054 -0.32298 -0.31479 -0.30451 -0.30319 -0.29394 -0.29145 -0.28901 -0.25833 -0.24840 -0.24536 -0.24090 -0.11739 -0.10414 -0.06837 -0.06002 -0.05586 -0.04130 -0.00364 0.02626 0.07621 0.08041 0.11087 0.11614 0.12737 0.13683 0.14761 0.15912 0.18217 0.19085 0.19423 0.20178 0.21352 0.22417 0.24671 0.25615 0.26889 0.27514 0.28087 0.29497 0.30351 0.30845 0.31232 0.32278 0.33930 0.33963 0.35417 0.35557 0.36468 0.36706 0.37782 0.37907 0.38643 0.40433 0.41228 0.42934 0.43183 0.43756 0.45349 0.46652 0.49001 0.50835 0.51238 0.52825 0.54423 0.55766 0.58275 0.59632 0.59696 0.60935 0.62539 0.63970 0.65928 0.66276 0.67035 0.67248 0.68865 0.69443 0.70799 0.71301 0.73189 0.75678 0.78102 0.79903 0.82979 0.85174 0.89156 0.90043 0.91771 0.94083 0.96086 0.98399 1.01622 1.04842 1.10056 1.12174 1.14325 1.15371 1.19358 1.22783 1.29435 1.39025 1.40684 1.47870 5.83358 5.83566 5.85462 5.85959 5.86701 5.87903 5.88349 5.88951 5.92953 8.71592 8.83917 8.88996 22.24845 22.38660 22.40844 22.50795 22.53291 22.56905 22.62986 22.64924 22.65509 22.75751 31.46059 31.48265 217.61275 217.74957 217.80546 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 Cl Cl N N C C C C C C C C C C H H H H H 0.043449 0.050681 0.043799 0.100941 0.165346 0.358929 0.141478 -0.360301 -0.360289 -0.162183 -0.213434 -0.213436 -0.230290 -0.166421 -0.387419 0.242712 0.242708 0.234143 0.234143 0.235446 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl N N C C C C C C C C C C 0.043449 0.050681 0.043799 0.100941 0.165346 0.358929 0.141478 -0.117589 -0.117581 -0.162183 0.020709 0.020707 0.005155 -0.166421 -0.387419 0.00000 -1.38154866e+00 -4.63408589e-01 2.36006393e-04 1.96843121e+02 6.52613919e+00 1.52813723e+02 -1.15406243e-02 1.68218039e-02 9.67253822e+01 -48.4186 -7.4009 -0.0011 -0.0009 0.0011 2.0450 6.8092 43.5764 60.4963 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 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