Gaussian 09 GINC-KIMIK2021 CBGUSER 000248029 EM64L-G09RevD.01 28-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 199.57609999999994 0 1 AuxInfo=1/0/N:7,8,10,11,9,14,6,12,13,1,2,4,5,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:21ClN2NN2N2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;;s6;s6;s2s6;s7;s8;s1s10s11;s2s3s4;s4s5;s7;s8;s9;s10;s11;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22756.inp" -scrdir="/scratch/" chk=000248029.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 000248029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 14 12 9 13 5 13 20 13 14 14 7 8 9 10 15 11 16 17 12 18 12 19 21 1.7235 1.3039 1.4088 1.3579 1.4151 1.0117 1.3693 1.3968 1.3697 1.4086 1.4064 1.4761 1.3948 1.0914 1.3967 1.0943 1.1078 1.3985 1.0904 1.3964 1.0905 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 9 5 5 13 13 3 7 7 8 6 6 10 6 6 11 2 2 6 7 7 12 8 8 12 1 1 10 2 2 3 4 4 5 2 3 3 3 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 13 13 20 20 14 14 8 9 9 10 15 15 11 16 16 6 17 17 12 18 18 12 19 19 10 11 11 3 4 4 5 21 21 120.2889 109.42 121.7919 128.7881 104.6515 105.2803 119.7479 118.3756 121.8766 120.3509 120.239 119.4102 120.3323 119.7151 119.9526 119.614 124.9031 115.4829 118.735 120.7022 120.5628 118.765 120.5881 120.6469 118.8956 119.0354 122.069 119.621 132.0336 108.3454 112.3028 123.2226 124.4746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 13 20 5 5 20 20 14 14 13 13 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 16 16 7 7 18 18 8 8 19 19 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 13 13 5 5 13 13 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 17 3 4 14 14 2 4 2 4 2 3 5 21 4 21 10 15 10 15 11 16 11 16 2 17 2 17 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 10 -179.9955 -0.0024 179.9973 0.0036 -0.0028 179.9977 -179.9986 -0.0035 0.0008 179.9959 -179.9977 0.0081 -0.0103 -179.9977 0.0082 179.9954 0.0 179.9997 179.9997 -0.0005 0.0003 -179.9998 -179.9995 0.0005 179.9875 -0.0063 -0.0128 179.9935 -0.0001 -180.0 -179.9999 0.0002 -0.0004 179.9998 179.9997 -0.0001 -179.9997 0.0001 0.0002 179.9999 179.9999 0.0002 -0.0002 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4558 LenP2D= 15460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01082 0.01576 0.01589 0.01704 0.01714 0.01735 0.01739 0.01917 0.02007 0.02038 0.02060 0.02074 0.02107 0.02121 0.02128 0.02135 0.02138 0.02963 0.12945 0.15280 0.16000 0.16000 0.16001 0.16006 0.16118 0.19055 0.21955 0.22085 0.23346 0.24048 0.24700 0.24911 0.25000 0.25277 0.26800 0.32832 0.33136 0.34328 0.34675 0.34756 0.34810 0.35735 0.36008 0.39907 0.41430 0.41727 0.42959 0.44426 0.44897 0.45665 0.46073 0.46537 0.47910 0.50515 0.51149 0.56899 0.65941 RFO step: Lambda=-8.88412464D-07. 1 2 3 0.00113817 0.00000165 0.00000000 0.00000180 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A33 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 3.43826 2.49328 2.62165 2.62430 2.61867 1.92466 2.58921 2.61101 2.59320 2.68940 2.69333 2.76667 2.66380 2.07202 2.65668 2.06759 2.09074 2.66327 2.06636 2.67066 2.06679 2.05370 2.08517 1.94396 2.10519 2.23404 1.80818 1.76733 2.07797 2.08329 2.12193 2.10985 2.08898 2.08436 2.10592 2.06742 2.10984 2.12293 2.11182 2.04844 2.06852 2.11249 2.10218 2.07308 2.11199 2.09812 2.07718 2.07497 2.13103 2.10131 2.28858 1.89329 2.01201 2.16029 2.11089 -3.14158 0.00000 3.14132 0.00031 -0.00073 3.14116 -3.14124 -0.00011 0.00002 3.14115 -3.14122 0.00091 -0.00149 -3.14156 0.00139 3.14150 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00001 -0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00016 -0.00018 0.00011 -0.00003 -0.00014 0.00003 0.00013 -0.00015 0.00009 -0.00004 -0.00007 0.00014 0.00008 0.00002 0.00007 0.00003 -0.00002 0.00007 -0.00002 0.00005 -0.00001 0.00001 -0.00007 -0.00002 -0.00010 0.00012 0.00001 0.00004 0.00013 -0.00008 -0.00005 -0.00006 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00008 0.00014 -0.00006 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00004 0.00013 -0.00015 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00005 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00006 0.00010 0.00000 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00012 0.00016 -0.00006 -0.00007 0.00026 -0.00015 0.00015 -0.00009 -0.00008 0.00028 0.00012 -0.00005 0.00008 -0.00002 -0.00003 -0.00024 -0.00011 -0.00018 -0.00012 0.00000 -0.00019 0.00002 -0.00026 0.00024 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00005 -0.00011 0.00006 0.00002 -0.00015 0.00013 -0.00005 0.00006 -0.00001 -0.00022 0.00012 0.00010 -0.00019 0.00014 0.00004 -0.00015 -0.00018 0.00033 0.00031 -0.00026 -0.00005 0.00002 0.00014 -0.00016 0.00000 0.00000 -0.00005 0.00005 -0.00012 -0.00007 0.00006 -0.00002 0.00000 -0.00008 0.00006 0.00015 -0.00025 0.00000 0.00023 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00028 0.00031 0.00002 -0.00040 0.00005 0.00032 -0.00041 0.00023 -0.00015 -0.00020 0.00043 0.00021 0.00006 0.00015 0.00009 -0.00008 0.00008 -0.00008 0.00005 -0.00006 0.00002 -0.00033 -0.00002 -0.00082 0.00084 -0.00001 0.00001 0.00057 -0.00035 -0.00022 -0.00027 0.00009 0.00017 -0.00026 0.00004 0.00022 -0.00044 0.00087 -0.00043 -0.00022 -0.00008 0.00029 -0.00018 0.00001 0.00017 -0.00013 -0.00023 0.00036 0.00070 -0.00075 0.00006 -0.00004 0.00024 -0.00019 -0.00003 -0.00002 0.00101 -0.00116 0.00294 0.00169 -0.00141 0.00031 -0.00005 0.00167 -0.00144 -0.00341 0.00574 -0.00019 -0.00542 0.00033 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00039 -0.00033 0.00044 0.00018 -0.00045 -0.00002 0.00059 -0.00056 0.00038 -0.00024 -0.00028 0.00071 0.00032 0.00001 0.00023 0.00007 -0.00011 -0.00016 -0.00019 -0.00013 -0.00018 0.00001 -0.00052 0.00000 -0.00109 0.00108 0.00003 -0.00002 0.00057 -0.00036 -0.00021 -0.00022 -0.00001 0.00024 -0.00024 -0.00011 0.00035 -0.00049 0.00093 -0.00044 -0.00043 0.00005 0.00039 -0.00037 0.00016 0.00021 -0.00028 -0.00041 0.00069 0.00101 -0.00101 0.00000 -0.00002 0.00037 -0.00036 -0.00002 -0.00002 0.00096 -0.00110 0.00281 0.00162 -0.00135 0.00029 -0.00004 0.00160 -0.00138 -0.00326 0.00548 -0.00019 -0.00518 0.00031 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 3.43786 2.49295 2.62208 2.62448 2.61821 1.92464 2.58980 2.61045 2.59358 2.68915 2.69305 2.76739 2.66412 2.07204 2.65691 2.06766 2.09063 2.66311 2.06617 2.67053 2.06661 2.05372 2.08465 1.94396 2.10410 2.23512 1.80821 1.76731 2.07854 2.08293 2.12172 2.10962 2.08897 2.08459 2.10568 2.06731 2.11020 2.12244 2.11275 2.04800 2.06809 2.11253 2.10256 2.07271 2.11214 2.09833 2.07691 2.07456 2.13172 2.10232 2.28757 1.89330 2.01199 2.16066 2.11053 3.14158 -0.00002 -3.14091 -0.00080 0.00208 -3.14041 3.14059 0.00018 -0.00003 -3.14044 3.14059 -0.00235 0.00399 3.14144 -0.00379 -3.14137 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00001 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000060 0.004434 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571747e-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 R22 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 14 12 9 13 5 13 20 13 14 14 7 8 9 10 15 11 16 17 12 18 12 19 21 1.8194 1.3194 1.3873 1.3887 1.3857 1.0185 1.3702 1.3817 1.3723 1.4232 1.4252 1.4641 1.4096 1.0965 1.4059 1.0941 1.1064 1.4093 1.0935 1.4133 1.0937 1.0868 -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 = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 9 5 5 13 13 3 7 7 8 6 6 10 6 6 11 2 2 6 7 7 12 8 8 12 1 1 10 2 2 3 4 4 5 2 3 3 3 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 13 13 20 20 14 14 8 9 9 10 15 15 11 16 16 6 17 17 12 18 18 12 19 19 10 11 11 3 4 4 5 21 21 119.4716 111.3806 120.6185 128.0009 103.6013 101.2608 119.0589 119.3637 121.5774 120.8852 119.6898 119.425 120.6604 118.4545 120.8851 121.6349 120.9982 117.3668 118.5174 121.0366 120.446 118.7788 121.0079 120.2133 119.0138 118.8869 122.0993 120.3963 131.126 108.4776 115.2796 123.7752 120.9451 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 13 13 9 9 13 20 5 5 20 20 14 14 13 13 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 16 16 7 7 18 18 8 8 19 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 9 9 13 13 5 5 13 13 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 17 3 4 14 14 2 4 2 4 2 3 5 21 4 21 10 15 10 15 11 16 11 16 2 17 2 17 12 18 12 18 12 19 12 19 1 11 1 11 1 10 1 180.0008 0.0001 -180.0159 0.0175 -0.0421 -180.0246 180.02 -0.0065 0.001 -180.0255 180.0216 0.052 -0.0856 180.0021 0.0797 -180.0052 0.0001 180.0001 180.0002 0.0002 -0.0001 -180.0001 -180.0003 -0.0002 179.9996 0.0003 -0.0003 -179.9996 0.0 -180.0 180.0 0.0 0.0001 180.0 180.0001 0.0 180.0 0.0 0.0001 -180.0 -180.0001 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 0 199.57609999999994 AuxInfo=1/0/N:7,8,10,11,9,14,6,12,13,1,2,4,5,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:21ClN2NN2N2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;;s6;s6;s2s6;s7;s8;s1s10s11;s2s3s4;s4s5;s7;s8;s9;s10;s11;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.742068 0.000000 9.073622 2.440846 0.000000 8.962676 2.538287 2.257695 0.000000 10.313993 3.583988 1.357914 2.297631 0.000000 4.502443 2.404467 4.843857 4.460235 5.959875 0.000000 3.985556 3.662618 6.083579 5.310709 7.092466 1.408634 0.000000 3.987311 2.863849 5.098578 5.305644 6.370147 1.406447 2.434829 0.000000 5.978039 1.303930 3.633317 2.985254 4.615681 1.476131 2.477824 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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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22404 0.97438 1.00992 1.08843 0.92494 1.78375 1.80318 1.80200 0.22818 0.22683 0.22759 0.68925 0.93409 0.91159 0.53027 0.93609 0.95644 1.15967 0.83040 0.88152 0.72273 0.92784 1.15588 0.86649 -0.03637 0.26693 0.29284 1.15926 0.83098 0.84417 0.72809 0.93498 1.01733 1.12506 0.09393 0.22819 0.42711 1.15985 0.83028 0.89327 0.75615 0.93063 1.09483 0.87231 -0.00864 0.29014 0.31149 1.16001 0.83014 0.90743 0.79798 0.95744 0.99033 0.88964 0.11125 0.07603 0.29565 1.17434 0.81394 0.75837 0.40933 0.91086 0.92581 0.78450 -0.13511 -0.31083 0.21642 1.17438 0.81401 0.75594 0.54230 0.92810 0.94555 0.74668 0.06367 0.14857 0.23924 1.17438 0.81398 0.75624 0.55401 0.93743 0.94377 0.73595 0.08823 0.13561 0.21353 1.17445 0.81401 0.77268 0.55371 0.91333 0.94328 0.71012 0.01622 0.22959 0.19848 1.17435 0.81406 0.75215 0.51320 0.93873 0.91933 0.77581 0.06560 0.03665 0.22365 1.17435 0.81405 0.75278 0.51051 0.92205 0.93805 0.77174 -0.02631 0.11888 0.22805 1.17440 0.81396 0.75966 0.59472 0.80240 0.96620 0.82243 -0.05626 0.01986 0.24958 1.17439 0.81434 0.78188 0.26700 0.86691 0.82029 0.85312 -0.05153 0.14021 0.20734 1.17444 0.81424 0.78812 0.45794 0.89291 0.86308 0.81262 0.12855 0.12574 0.23252 0.51601 0.24137 0.51054 0.21221 0.50956 0.23224 0.51316 0.22659 0.51307 0.22713 0.48713 0.16833 0.51114 0.21971 1.4579 -0.4181 0.0000 1.5166 -99.5013 -76.9374 -90.6475 2.9849 -0.0003 -0.0002 -10.4726 12.0914 -1.6188 2.9849 -0.0003 -0.0002 -93.0116 -7.5186 -0.0063 -27.8056 32.3155 0.0014 -39.8655 1.6710 -0.0034 -0.0019 -6955.4940 -448.0944 -94.5746 -119.0271 -0.1134 114.8148 -0.0003 -0.0765 -0.0021 -1075.3841 -1137.9736 -111.4514 -0.0123 -0.0158 19.3828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57609999999994 AuxInfo=1/0/N:7,8,10,11,9,14,6,12,13,1,2,4,5,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:21ClN2NN2N2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;;s6;s6;s2s6;s7;s8;s1s10s11;s2s3s4;s4s5;s7;s8;s9;s10;s11;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.895357 0.000000 9.218906 2.406317 0.000000 9.036128 2.510457 2.236314 0.000000 10.486502 3.595497 1.388718 2.326269 0.000000 4.632514 2.431170 4.837485 4.403988 5.984010 0.000000 4.098450 3.705653 6.079940 5.251769 7.113815 1.423169 0.000000 4.098443 2.903840 5.137740 5.290229 6.441340 1.425249 2.455022 0.000000 6.096364 1.319386 3.603942 2.939929 4.626698 1.464061 2.492445 2.521935 0.000000 2.789989 4.892744 7.298291 6.636236 8.409821 2.464145 1.409621 2.839240 3.792753 0.000000 2.791418 4.308635 6.524776 6.662425 7.841248 2.459944 2.833619 1.405855 3.807379 2.469883 0.000000 1.819449 5.107003 7.462833 7.216740 8.702481 2.813069 2.422854 2.426263 4.276928 1.409342 1.413254 0.000000 8.256118 1.387316 1.385738 1.370154 2.291710 3.700764 4.829278 4.291136 2.338058 6.118178 5.695700 6.454342 0.000000 10.307112 3.535760 2.134458 1.381689 1.372264 5.683995 6.610931 6.428504 4.230842 7.982852 7.827115 8.490302 2.162586 0.000000 4.959700 4.020105 6.252107 5.037193 7.119468 2.184824 1.096468 3.449706 2.703576 2.169777 3.930087 3.417796 4.908103 6.418860 0.000000 4.971329 2.574711 4.488643 5.083814 5.853516 2.171272 3.438647 1.094123 2.728173 3.933149 2.180065 3.428332 3.898029 6.057861 4.343268 0.000000 6.664285 2.113859 3.967307 2.624470 4.716208 2.203799 2.682911 3.495514 1.106373 4.090289 4.662637 4.873677 2.584781 4.004709 2.423547 3.822051 0.000000 2.918836 5.856383 8.248851 7.395444 9.298333 3.459693 2.184520 3.932615 4.675449 1.093468 3.456473 2.178008 7.013156 8.766434 2.512140 5.026583 4.783654 0.000000 2.915478 4.987053 7.019558 7.441073 8.382266 3.456765 3.927187 2.181009 4.699738 3.454454 1.093699 2.179241 6.359887 8.520027 5.023648 2.530915 5.634182 4.350129 0.000000 9.189809 2.743196 1.018485 3.225954 2.099190 5.082531 6.426969 5.097936 4.051146 7.531396 6.423049 7.505262 2.166899 3.109857 6.754086 4.276720 4.625475 8.541841 6.766233 0.000000 11.217780 4.559887 3.180060 2.181675 2.144277 6.585511 7.394905 7.425171 5.121485 8.791671 8.812989 9.398374 3.212912 1.086772 7.076824 7.109314 4.724703 9.505892 9.545157 4.114776 0.000000 3.1756745 0.1900639 0.1793310 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4549 LenP2D= 15403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.81D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1025.17924326678 -1025.19150150274 -0.012258235959 -1025.32124407556 -0.129742572823 -1025.31266080382 0.008583271741 -1025.35637919769 -0.043718393872 -1025.36019744517 -0.003818247472 -1025.36057458661 -0.000377141442 -1025.36058781546 -0.000013228849 -1025.36059397361 -0.000006158155 -1025.36062299500 -0.000029021385 -1025.36062298532 0.000000009677 -1025.36062298849 -0.000000003171 -1025.36062318334 -0.000000194850 -1025.36062319563 -0.000000012285 -1025.36062319574 -0.000000000109 -1025.36062319581 -0.000000000073 -1025.36062319580 0.000000000012 -1025.36062320 17 1.021797646892e+03 -4.079957903922e+03 1.197336904980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73573952e-01 -1.64494560e-01 7.25776979e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044344357 -0.007842706 -0.000000981 -0.029352698 -0.003662743 0.000000979 0.020086585 0.030636055 0.000007044 0.000778765 -0.001501592 0.000022423 -0.034560092 -0.003113546 0.000009532 -0.018958046 0.008440748 0.000004404 -0.000734866 0.006486436 0.000001095 -0.002528083 -0.012801259 0.000000614 0.019622459 0.004965383 -0.000009183 0.002744987 0.008084455 -0.000001095 -0.005810008 -0.008894140 0.000000086 -0.019534083 0.006705678 0.000000489 0.003963298 -0.009733968 -0.000013194 0.027832008 -0.012136659 -0.000025497 -0.001903300 0.002802196 0.000000269 -0.001533720 0.001781064 -0.000000050 -0.004948390 -0.002484958 0.000001714 0.002165990 0.001186413 -0.000000337 0.001601108 -0.001823225 0.000000204 0.000534810 -0.005591576 -0.000000236 -0.003811078 -0.001502055 0.000001719 0.044344357 0.011448857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.36935558479 -1025.36937508970 -0.000019504910 -1025.36937133897 0.000003750721 -1025.36937603818 -0.000004699203 -1025.36937613499 -0.000000096813 -1025.36937614443 -0.000000009444 -1025.36937614600 -0.000000001563 -1025.36937614605 -0.000000000051 -1025.36937614606 -0.000000000014 -1025.36937614607 -0.000000000005 -1025.36937615 10 1.021485671549e+03 -4.066812371353e+03 1.190912871655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -100.718143 -14.089867 -14.046007 -14.028493 -14.010734 -10.008254 -9.988121 -9.969452 -9.958563 -9.942744 -9.940049 -9.939166 -9.938465 -9.934389 -9.197137 -7.022866 -7.009329 -7.008694 -1.006608 -0.886968 -0.832804 -0.827232 -0.784241 -0.762522 -0.709434 -0.702356 -0.625541 -0.587384 -0.582209 -0.573450 -0.539657 -0.504141 -0.474589 -0.461006 -0.435545 -0.429399 -0.424342 -0.408431 -0.405523 -0.399751 -0.375667 -0.347986 -0.345511 -0.335181 -0.304738 -0.286299 -0.282570 -0.276546 -0.257878 -0.256215 -0.240106 -0.235708 -0.219129 -0.120338 -0.066817 -0.041583 -0.027272 -0.025300 0.024130 0.052435 0.081482 0.089383 0.095184 0.107714 0.120472 0.132326 0.139007 0.146613 0.156514 0.173620 0.176807 0.197978 0.200267 0.217816 0.236263 0.244326 0.261582 0.263083 0.282518 0.290403 0.294184 0.308969 0.309211 0.313786 0.328375 0.333612 0.333940 0.339413 0.359171 0.363063 0.369529 0.377142 0.388573 0.393043 0.398937 0.409509 0.416006 0.429190 0.444869 0.467955 0.473490 0.476924 0.497278 0.501797 0.511195 0.528797 0.541693 0.558987 0.574871 0.590892 0.595152 0.617019 0.621563 0.635518 0.654937 0.667656 0.674742 0.696012 0.704340 0.739892 0.765067 0.775901 0.816208 0.825449 0.850553 0.898904 0.915225 0.938209 0.950269 0.977115 1.024923 1.033090 1.064853 1.085108 1.149127 1.159180 1.202154 1.223011 1.271577 1.330419 1.337469 1.428548 1.455859 1.503950 5.859788 5.891854 5.894622 8.792847 22.259730 22.427387 22.460390 22.472897 22.542809 22.562401 22.647421 22.677821 22.748919 31.387823 31.457592 31.500040 31.519804 217.694539 137.016879 22.044059 22.049056 22.045679 22.046878 15.955650 15.956679 15.954561 15.954413 15.954080 15.954694 15.954719 15.954655 15.954459 21.398115 20.479111 20.497396 20.497775 1.864593 1.985486 2.090203 1.924037 2.181978 2.151277 1.634143 2.021744 1.936482 1.553503 1.536578 1.746321 1.572018 1.485446 1.445364 1.665482 1.577670 1.256073 1.458993 1.508484 1.244532 1.541113 1.054396 1.795790 1.381261 1.395248 1.707855 2.024467 2.382311 1.643840 1.164412 1.662392 1.850294 1.943804 1.686387 1.699221 1.392429 1.850982 2.674228 1.811834 2.094183 1.572182 1.716994 1.234368 1.721517 1.718672 1.681679 1.305605 1.344102 1.389894 1.498664 1.542776 1.681884 1.375268 1.113822 1.490101 1.314716 1.746340 1.286717 1.480892 1.526068 1.366347 1.802801 1.315393 1.585328 2.528208 1.359099 1.733167 1.359700 1.802460 2.114289 1.530605 2.150867 1.611415 1.513898 1.904968 2.305442 2.377787 1.590882 2.426267 2.376550 3.150101 1.550638 2.931141 2.680043 1.894086 2.023238 2.609050 2.509251 1.983463 2.036084 1.997561 3.036565 2.126149 2.468402 2.943511 2.069624 2.274913 3.219654 2.519500 2.472947 2.520688 2.715078 2.821803 2.754648 2.525104 2.642228 2.783482 2.538743 2.814373 2.985057 3.000467 2.933220 2.837210 3.021734 3.195627 2.730049 3.008267 2.760906 2.855772 3.678743 2.774335 3.927068 2.975397 3.692194 3.955184 16.518697 16.514602 16.580465 34.860441 57.409446 57.399676 57.402412 57.408822 57.407033 57.401314 57.391146 57.397253 57.381296 80.095017 80.051456 80.067605 80.070679 561.920720 1.021485671549D+03 PT563.700S 2018-01-28T02:14:20.000+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 21 Cl N N N N C C C C C C C C C H H H H H H H 0.005216 -0.067935 -0.389114 -0.130305 -0.015900 0.452382 -0.358433 -0.353134 -0.325856 -0.213511 -0.204150 -0.146947 0.126040 -0.290160 0.242619 0.277243 0.258202 0.260254 0.259793 0.344542 0.269153 0.00000 -10.00825 -9.98812 -9.96945 -9.95856 -9.94274 -9.94005 -9.93917 -9.93847 -9.93439 -9.19714 -7.02287 -7.00933 -7.00869 -1.00661 -0.88697 -0.83280 -0.82723 -0.78424 -0.76252 -0.70943 -0.70236 -0.62554 -0.58738 -0.58221 -0.57345 -0.53966 -0.50414 -0.47459 -0.46101 -0.43554 -0.42940 -0.42434 -0.40843 -0.40552 -0.39975 -0.37567 -0.34799 -0.34551 -0.33518 -0.30474 -0.28630 -0.28257 -0.27655 -0.25788 -0.25621 -0.24011 -0.23571 -0.21913 -0.12034 -0.06682 -0.04158 -0.02727 -0.02530 0.02413 0.05244 0.08148 0.08938 0.09518 0.10771 0.12047 0.13233 0.13901 0.14661 0.15651 0.17362 0.17681 0.19798 0.20027 0.21782 0.23626 0.24433 0.26158 0.26308 0.28252 0.29040 0.29418 0.30897 0.30921 0.31379 0.32837 0.33361 0.33394 0.33941 0.35917 0.36306 0.36953 0.37714 0.38857 0.39304 0.39894 0.40951 0.41601 0.42919 0.44487 0.46795 0.47349 0.47692 0.49728 0.50180 0.51119 0.52880 0.54169 0.55899 0.57487 0.59089 0.59515 0.61702 0.62156 0.63552 0.65494 0.66766 0.67474 0.69601 0.70434 0.73989 0.76507 0.77590 0.81621 0.82545 0.85055 0.89890 0.91522 0.93821 0.95027 0.97712 1.02492 1.03309 1.06485 1.08511 1.14913 1.15918 1.20215 1.22301 1.27158 1.33042 1.33747 1.42855 1.45586 1.50395 5.85979 5.89185 5.89462 8.79285 22.25973 22.42739 22.46039 22.47290 22.54281 22.56240 22.64742 22.67782 22.74892 31.38782 31.45759 31.50004 31.51980 217.69454 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 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 -100.71814 -14.08987 -14.04601 -14.02849 -14.01073 -10.00825 -9.98812 -9.96945 -9.95856 -9.94274 -9.94005 -9.93917 -9.93847 -9.93439 -9.19714 -7.02287 -7.00933 -7.00869 -1.00661 -0.88697 -0.83280 -0.82723 -0.78424 -0.76252 -0.70943 -0.70236 -0.62554 -0.58738 -0.58221 -0.57345 -0.53966 -0.50414 -0.47459 -0.46101 -0.43554 -0.42940 -0.42434 -0.40843 -0.40552 -0.39975 -0.37567 -0.34799 -0.34551 -0.33518 -0.30474 -0.28630 -0.28257 -0.27655 -0.25788 -0.25621 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0.56845 -0.18847 1.15318 0.14522 0.34045 -0.22766 1.72294 -1.14744 0.00000 -0.00642 0.01555 -0.04304 -0.09796 -0.11618 0.00110 0.00641 0.00062 -0.00492 0.00778 -0.00659 -0.00393 -0.02905 -0.04738 -0.06183 -0.05975 -0.00851 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97467 1.01028 1.08972 0.92823 1.78231 1.80295 1.80218 0.22882 0.22718 0.22786 0.66405 0.92721 0.91052 0.56736 0.95495 0.97294 1.15965 0.83043 0.87952 0.71992 0.93070 1.15964 0.86455 -0.03865 0.27220 0.29279 1.15927 0.83097 0.84332 0.73423 0.93510 1.01696 1.12326 0.09674 0.23283 0.42790 1.15984 0.83028 0.89354 0.75061 0.93719 1.08701 0.88150 -0.00526 0.27792 0.31175 1.16014 0.83000 0.91744 0.81962 0.93285 0.96996 0.89710 0.11441 0.07227 0.30165 1.17436 0.81395 0.75769 0.42244 0.90967 0.91941 0.78141 -0.13725 -0.30988 0.21799 1.17441 0.81403 0.75578 0.55692 0.91862 0.94106 0.74297 0.06358 0.14593 0.24114 1.17440 0.81400 0.75678 0.56350 0.93122 0.93911 0.73241 0.08748 0.13943 0.21674 1.17445 0.81401 0.77195 0.55674 0.91517 0.94004 0.70903 0.01032 0.23251 0.20172 1.17437 0.81409 0.75309 0.52684 0.93059 0.91795 0.77084 0.05866 0.03928 0.22726 1.17438 0.81407 0.75373 0.52466 0.91452 0.93567 0.76696 -0.02648 0.11352 0.23112 1.17454 0.81397 0.75591 0.63552 0.75853 0.95314 0.81019 -0.03942 -0.00845 0.24860 1.17434 0.81433 0.78309 0.24585 0.87488 0.83576 0.85348 -0.06400 0.14724 0.20117 1.17444 0.81421 0.78949 0.45235 0.89670 0.87333 0.80349 0.13901 0.12383 0.22950 0.51320 0.24468 0.51001 0.21154 0.50970 0.22687 0.51078 0.22795 0.51075 0.22922 0.48486 0.17084 0.51125 0.22274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N C C C C C C C C C H H H H H H H -0.039073 -0.070764 -0.400574 -0.124376 -0.015432 0.450211 -0.354444 -0.355086 -0.325947 -0.212972 -0.202150 -0.102534 0.133869 -0.296341 0.242119 0.278453 0.263425 0.261268 0.260033 0.344300 0.266016 0.00000 4.84643735e-01 -1.41631715e-01 1.79623366e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2318 -0.3600 0.0005 1.2834 -102.2199 -76.9429 -90.9304 3.3274 -0.0038 0.0007 -12.1888 13.0882 -0.8994 3.3274 -0.0038 0.0007 -105.6551 -7.1944 -0.0083 -29.3000 30.7354 0.0183 -42.2984 1.6015 -0.0028 -0.0045 -7205.3400 -447.1515 -95.1111 -99.7422 -0.2431 114.2590 0.0052 -0.1097 0.0013 -1086.3038 -1162.7115 -111.5736 -0.0035 -0.0320 19.4330 0 -1025.3693761 4.125E-9 1.258E-4 -9.062108,9.7307535,-0.6686454,2.4738355,-0.0028241,0.0005082 C01 [X(C9H7Cl1N4)] 0.4846437 -0.1416317 0.0001796 @ -0.000155101 0.000019929 -0.000000131 0.000332073 0.000106398 0.000004123 0.000189514 0.000162157 -0.000036424 -0.000139782 0.000066818 0.000166658 0.000041890 -0.000112226 0.000146741 0.000358194 -0.000114846 -0.000000048 -0.000181946 0.000049474 -0.000000130 -0.000162024 0.000043287 -0.000000278 -0.000438719 -0.000019195 -0.000000235 0.000131599 0.000041632 0.000000021 0.000093833 -0.000058473 0.000000570 0.000128888 -0.000034022 0.000000145 -0.000223713 -0.000285523 -0.000076474 0.000131844 0.000171535 -0.000206575 -0.000011965 0.000021421 -0.000000092 -0.000023191 -0.000016838 -0.000000260 0.000097877 0.000008239 -0.000000261 -0.000030718 0.000003708 0.000000035 -0.000015970 0.000005580 -0.000000027 -0.000105425 -0.000049831 -0.000002635 -0.000017160 -0.000009223 0.000005276 199.57609999999994 AuxInfo=1/0/N:7,8,10,11,9,14,6,12,13,1,2,4,5,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:21ClN2NN2N2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;;s6;s6;s2s6;s7;s8;s1s10s11;s2s3s4;s4s5;s7;s8;s9;s10;s11;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000248029 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57609999999994 0 1 AuxInfo=1/0/N:7,8,10,11,9,14,6,12,13,1,2,4,5,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:21ClN2NN2N2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;;s6;s6;s2s6;s7;s8;s1s10s11;s2s3s4;s4s5;s7;s8;s9;s10;s11;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23151.inp" -scrdir="/scratch/" chk=000248029-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 000248029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000452 0.000125 0.006396 0.002012 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.104102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.0444248551 162 376 162 53 53 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 21 21 21 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 0 199.57609999999994 AuxInfo=1/0/N:7,8,10,11,9,14,6,12,13,1,2,4,5,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:21ClN2NN2N2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;;s6;s6;s2s6;s7;s8;s1s10s11;s2s3s4;s4s5;s7;s8;s9;s10;s11;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.895357 0.000000 9.218906 2.406317 0.000000 9.036128 2.510457 2.236314 0.000000 10.486502 3.595497 1.388718 2.326268 0.000000 4.632514 2.431170 4.837485 4.403989 5.984010 0.000000 4.098450 3.705653 6.079940 5.251769 7.113815 1.423169 0.000000 4.098443 2.903840 5.137739 5.290230 6.441340 1.425249 2.455023 0.000000 6.096364 1.319386 3.603943 2.939930 4.626698 1.464061 2.492445 2.521936 0.000000 2.789989 4.892744 7.298291 6.636236 8.409821 2.464146 1.409622 2.839241 3.792753 0.000000 2.791419 4.308634 6.524775 6.662425 7.841248 2.459943 2.833620 1.405855 3.807379 2.469883 0.000000 1.819448 5.107003 7.462833 7.216740 8.702481 2.813069 2.422854 2.426263 4.276928 1.409342 1.413254 0.000000 8.256119 1.387316 1.385738 1.370154 2.291709 3.700765 4.829278 4.291136 2.338058 6.118178 5.695700 6.454343 0.000000 10.307113 3.535761 2.134459 1.381688 1.372264 5.683995 6.610931 6.428504 4.230842 7.982852 7.827115 8.490302 2.162586 0.000000 4.959700 4.020105 6.252107 5.037194 7.119468 2.184824 1.096467 3.449706 2.703576 2.169777 3.930087 3.417796 4.908103 6.418860 0.000000 4.971328 2.574712 4.488643 5.083814 5.853516 2.171272 3.438647 1.094123 2.728174 3.933149 2.180064 3.428332 3.898030 6.057862 4.343269 0.000000 6.664285 2.113858 3.967307 2.624470 4.716208 2.203799 2.682911 3.495514 1.106372 4.090290 4.662637 4.873677 2.584781 4.004708 2.423547 3.822052 0.000000 2.918837 5.856383 8.248851 7.395444 9.298333 3.459693 2.184520 3.932615 4.675448 1.093468 3.456473 2.178007 7.013156 8.766433 2.512139 5.026583 4.783654 0.000000 2.915477 4.987053 7.019557 7.441074 8.382266 3.456765 3.927187 2.181008 4.699738 3.454454 1.093699 2.179241 6.359887 8.520027 5.023648 2.530915 5.634182 4.350129 0.000000 9.189809 2.743196 1.018484 3.225953 2.099189 5.082531 6.426969 5.097936 4.051146 7.531396 6.423049 7.505262 2.166898 3.109857 6.754086 4.276721 4.625475 8.541840 6.766233 0.000000 11.217780 4.559887 3.180061 2.181675 2.144278 6.585511 7.394905 7.425171 5.121485 8.791671 8.812989 9.398375 3.212912 1.086772 7.076824 7.109314 4.724703 9.505892 9.545157 4.114776 0.000000 C9H7ClN4 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 0 199.57609999999994 AuxInfo=1/0/N:7,8,10,11,9,14,6,12,13,1,2,4,5,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:21ClN2NN2N2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;;s6;s6;s2s6;s7;s8;s1s10s11;s2s3s4;s4s5;s7;s8;s9;s10;s11;s3;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1756735 0.1900639 0.1793310 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= 5253 NPrTT= 26879 LenC2= 4549 LenP2D= 15403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.81D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1025.20313270979 -1025.21169267811 -0.008559968320 -1025.33516266304 -0.123469984934 -1025.32671664116 0.008446021877 -1025.36497326697 -0.038256625809 -1025.36897002024 -0.003996753272 -1025.36933672905 -0.000366708803 -1025.36934573764 -0.000009008591 -1025.36934797397 -0.000002236336 -1025.36937922362 -0.000031249648 -1025.36937917401 0.000000049616 -1025.36937925470 -0.000000080693 -1025.36937946362 -0.000000208922 -1025.36937947265 -0.000000009032 -1025.36937947323 -0.000000000577 -1025.36937947330 -0.000000000069 -1025.36937947333 -0.000000000029 -1025.36937947 17 1.021485687897e+03 -4.066812409044e+03 1.190912916819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337991. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.75D-15 1.52D-09 XBig12= 1.19D+03 3.18D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.75D-15 1.52D-09 XBig12= 2.23D+02 4.53D+00. 63 vectors produced by pass 2 Test12= 8.75D-15 1.52D-09 XBig12= 1.55D+00 2.10D-01. 63 vectors produced by pass 3 Test12= 8.75D-15 1.52D-09 XBig12= 3.11D-03 6.67D-03. 58 vectors produced by pass 4 Test12= 8.75D-15 1.52D-09 XBig12= 5.72D-07 1.03D-04. 17 vectors produced by pass 5 Test12= 8.75D-15 1.52D-09 XBig12= 6.34D-11 8.90D-07. 2 vectors produced by pass 6 Test12= 8.75D-15 1.52D-09 XBig12= 6.06D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.504 3.725 121.182 0.006 0.002 50.763 627.252 38.304 271.834 0.023 0.011 74.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766.600S 2018-01-28T02:17:40.000+01:00 -100.71814 -14.08987 -14.04601 -14.02849 -14.01073 -10.00825 -9.98812 -9.96945 -9.95856 -9.94274 -9.94005 -9.93916 -9.93846 -9.93439 -9.19714 -7.02286 -7.00933 -7.00869 -1.00661 -0.88697 -0.83280 -0.82723 -0.78424 -0.76252 -0.70943 -0.70236 -0.62554 -0.58738 -0.58221 -0.57345 -0.53966 -0.50414 -0.47459 -0.46101 -0.43554 -0.42940 -0.42434 -0.40843 -0.40552 -0.39975 -0.37566 -0.34799 -0.34551 -0.33518 -0.30474 -0.28630 -0.28257 -0.27655 -0.25788 -0.25621 -0.24010 -0.23571 -0.21913 -0.12034 -0.06682 -0.04158 -0.02727 -0.02530 0.02413 0.05244 0.08148 0.08938 0.09519 0.10772 0.12047 0.13233 0.13901 0.14661 0.15652 0.17362 0.17681 0.19798 0.20027 0.21782 0.23628 0.24433 0.26160 0.26310 0.28252 0.29041 0.29419 0.30897 0.30921 0.31379 0.32838 0.33362 0.33394 0.33942 0.35917 0.36307 0.36953 0.37714 0.38858 0.39306 0.39893 0.40951 0.41601 0.42919 0.44487 0.46795 0.47349 0.47692 0.49728 0.50180 0.51119 0.52880 0.54169 0.55899 0.57487 0.59088 0.59515 0.61701 0.62156 0.63552 0.65494 0.66765 0.67474 0.69601 0.70433 0.73989 0.76507 0.77591 0.81621 0.82545 0.85055 0.89891 0.91523 0.93822 0.95027 0.97712 1.02492 1.03309 1.06486 1.08511 1.14913 1.15918 1.20216 1.22301 1.27157 1.33042 1.33747 1.42855 1.45586 1.50395 5.85979 5.89186 5.89462 8.79285 22.25973 22.42739 22.46039 22.47290 22.54281 22.56240 22.64742 22.67782 22.74892 31.38782 31.45759 31.50004 31.51981 217.69454 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 21 Cl N N N N C C C C C C C C C H H H H H H H -0.039064 -0.070783 -0.400590 -0.124381 -0.015431 0.450229 -0.354422 -0.355128 -0.325952 -0.212970 -0.202129 -0.102569 0.133912 -0.296333 0.242119 0.278453 0.263426 0.261270 0.260028 0.344299 0.266015 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 Cl N N N N C C C C C C C C C -0.039064 -0.070783 -0.056291 -0.124381 -0.015431 0.450229 -0.112303 -0.076675 -0.062526 0.048299 0.057900 -0.102569 0.133912 -0.030318 0.00000 4.87032132e-01 -1.33263323e-01 1.79321934e-04 3.19504250e+02 3.72458183e+00 1.21182445e+02 5.59222157e-03 2.28213457e-03 5.07634158e+01 -4.6904 -0.0016 -0.0011 0.0020 1.9540 3.6741 41.5081 46.4837 62.1178 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 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|A|A|A 41.4953 46.4574 62.1135 119.3598 170.7653 185.6634 239.5712 312.2418 313.4210 376.0704 413.2567 426.1367 503.3311 505.5592 623.5327 646.6865 647.5610 704.4137 714.0573 732.6170 774.3604 828.4137 844.5253 852.0243 853.3483 921.7734 957.5396 987.1577 989.7114 998.3516 1006.3564 1068.9118 1074.3979 1107.6557 1176.1791 1183.2630 1213.2018 1227.5679 1260.1378 1291.9472 1303.5870 1336.2244 1375.5436 1398.8664 1402.5212 1468.8257 1498.7548 1564.2796 1588.9995 1603.4688 3018.4233 3135.6074 3157.8784 3173.2389 3177.4533 3252.4196 3610.7647 5.8005 6.5792 7.5520 9.2310 8.9869 4.2596 9.3620 5.4047 3.6383 7.1799 2.9133 9.0386 5.9045 2.8732 7.1725 4.9896 7.0857 2.3217 1.4996 5.2583 8.6302 1.3259 1.3885 4.6668 1.3508 8.4667 1.3497 1.3553 4.0964 3.8843 1.5946 2.8675 4.3887 1.3539 1.2004 2.0989 3.3700 4.4004 2.4320 1.3423 2.4634 1.9651 4.6507 2.2796 3.7220 2.3544 3.8834 8.0481 6.0462 6.6676 1.0888 1.0900 1.0884 1.0957 1.0977 1.0990 1.0831 0.0059 0.0084 0.0172 0.0775 0.1544 0.0865 0.3166 0.3105 0.2106 0.5983 0.2931 0.9671 0.8813 0.4327 1.6430 1.2294 1.7506 0.6787 0.4505 1.6628 3.0490 0.5361 0.5835 1.9960 0.5796 4.2385 0.7291 0.7781 2.3641 2.2810 0.9515 1.9304 2.9848 0.9787 0.9784 1.7314 2.9224 3.9069 2.2754 1.3201 2.4664 2.0672 5.1847 2.6282 4.3136 2.9928 5.1395 11.6030 8.9946 10.1005 5.8445 6.3140 6.3949 6.5008 6.5295 6.8495 8.3197 2.5944 0.2694 0.2623 1.3975 1.0834 5.4840 1.7140 8.9442 7.6473 1.9505 0.0677 19.1043 12.9451 32.5757 0.7993 3.1692 3.6306 17.1476 113.9268 1.4795 14.7167 24.6862 41.1516 17.7786 27.8822 28.5086 1.2713 0.1223 31.9604 42.9034 23.3914 78.6762 27.9236 11.3922 10.6017 9.8034 49.1869 3.9086 38.1351 7.9714 16.2921 0.6947 16.1588 9.9423 14.2040 4.5839 136.8389 113.0657 128.9566 11.2919 18.3323 6.0000 0.2341 4.3999 3.2540 4.9317 79.4433 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.29 0.00 0.00 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