Gaussian 09 GINC-KIMIK2024 CBGUSER 000290048 EM64L-G09RevD.01 12-Apr-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 191.55739999999992 0 1 AuxInfo=1/0/N:12,13,11,8,10,9,1,7,5,4,2,6,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2,13.2/rA:18ClN2N2N2N2N2NC3C3C3C3CC3HHHHH/rB:;;;;s3;;s2;s3s4s8;s5s7s8;s2s6;s1s11;s4s5;s12;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2882.inp" -scrdir="/scratch/" chk=000290048.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 000290048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 11 12 12 13 12 8 11 6 9 9 13 10 13 11 10 17 18 9 10 12 14 15 16 1.7856 1.3839 1.3324 1.2534 1.4313 1.3705 1.3552 1.3726 1.3716 1.4332 1.3639 1.0113 1.0109 1.4317 1.4588 1.4948 1.1136 1.1112 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 9 10 3 10 10 17 2 2 9 3 3 4 5 5 7 2 2 6 1 1 1 11 11 14 4 4 5 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 11 9 13 13 11 17 18 18 9 10 10 4 8 8 7 8 8 6 12 12 11 14 15 14 15 15 5 16 16 116.2021 120.0563 116.0811 118.2237 121.8393 120.7707 120.6131 118.5344 121.7821 121.6335 116.5837 119.8939 117.2552 122.8498 118.3893 119.6233 121.9869 122.8513 120.8018 116.3469 108.6568 107.936 108.0347 111.5995 111.6969 108.7833 126.6383 117.3469 116.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 9 6 6 13 13 9 9 13 13 10 10 3 3 17 17 18 18 2 2 10 10 2 2 9 9 2 2 2 6 6 6 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 11 11 6 9 9 9 9 13 13 10 10 13 13 11 11 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 10 6 12 11 4 8 3 8 5 16 7 8 4 16 2 12 5 8 5 8 3 4 3 4 5 7 5 7 1 14 15 1 14 15 0.4277 -179.2427 -1.1937 178.7234 0.187 179.4971 -0.8912 179.6357 0.0467 0.047 179.9791 -179.7749 -0.0413 -0.0488 -179.9817 0.9364 -178.9841 -178.1407 2.1323 -1.4779 178.7951 0.5874 -179.8134 -179.7264 -0.1272 179.8087 -0.4676 0.122 179.8457 -80.337 160.7644 38.7424 99.5853 -19.3133 -141.3353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3915 LenP2D= 13611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.58D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00807 0.01456 0.01583 0.01616 0.01735 0.01828 0.01925 0.01980 0.02150 0.02165 0.02171 0.02215 0.03988 0.06853 0.07634 0.12339 0.15474 0.16001 0.16055 0.16156 0.17140 0.21714 0.23054 0.24024 0.24998 0.24999 0.25016 0.25113 0.25365 0.26417 0.29755 0.32301 0.32508 0.32971 0.33751 0.36547 0.37853 0.40133 0.45523 0.45769 0.46157 0.48015 0.49121 0.51247 0.52040 0.53376 0.56394 0.61731 RFO step: Lambda=-4.43762319D-06. 1 2 3 0.00127303 0.00000400 0.00000000 0.00000504 0.00000312 0.00000312 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.59596 2.59010 2.55742 2.55198 2.65888 2.61000 2.55926 2.57196 2.60694 2.65985 2.56904 1.92885 1.92492 2.71202 2.75580 2.82547 2.07246 2.07391 2.06823 2.00890 2.05735 1.99979 2.04055 2.09290 2.07797 2.08486 2.12016 2.13352 2.10720 2.04246 2.05498 2.08756 2.14051 2.10243 2.09747 2.08328 2.18550 2.08882 2.00886 1.90830 1.83831 1.83294 1.94295 1.95953 1.97336 2.24559 2.02912 2.00845 0.00619 -3.13297 -0.03054 3.10713 0.00669 3.12976 -0.02876 3.11942 -0.00470 0.00402 3.13730 3.13470 -0.00109 -0.00116 -3.13453 0.02498 -3.11285 -3.12558 0.01026 -0.00452 3.13132 0.02298 -3.13640 -3.12096 0.00285 3.13953 0.00367 0.00024 -3.13561 -1.44625 2.81309 0.58072 1.69181 -0.33204 -2.56440 -0.00055 0.00001 0.00034 -0.00065 0.00014 -0.00033 -0.00011 -0.00011 0.00015 0.00007 -0.00010 0.00006 0.00015 0.00010 -0.00001 0.00020 -0.00006 -0.00001 -0.00011 -0.00014 0.00006 -0.00003 -0.00014 0.00012 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00004 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00005 -0.00002 -0.00015 0.00018 0.00024 0.00005 0.00008 -0.00010 -0.00017 -0.00005 0.00011 -0.00001 -0.00010 0.00005 0.00001 -0.00006 0.00006 -0.00003 -0.00005 0.00002 0.00011 0.00003 -0.00019 0.00029 -0.00009 -0.00007 0.00021 -0.00026 0.00006 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00008 -0.00002 -0.00001 -0.00006 -0.00004 -0.00006 -0.00020 0.00009 0.00005 -0.00009 0.00020 0.00045 0.00032 -0.00048 0.00020 0.00043 -0.00010 0.00029 0.00012 -0.00019 0.00066 0.00001 0.00004 0.00000 -0.00035 -0.00017 -0.00002 -0.00007 -0.00003 -0.00003 0.00005 -0.00009 -0.00024 -0.00004 -0.00014 -0.00031 -0.00009 0.00041 0.00006 -0.00014 0.00008 -0.00023 0.00006 0.00019 -0.00002 -0.00007 0.00009 0.00004 0.00052 -0.00057 0.00016 -0.00014 -0.00026 -0.00029 0.00015 0.00037 0.00008 -0.00022 0.00014 0.00061 0.00054 -0.00107 0.00267 -0.00039 -0.00075 -0.00001 0.00083 0.00007 -0.00129 0.00200 -0.00124 -0.00050 0.00152 -0.00174 0.00101 -0.00258 0.00033 -0.00042 0.00072 -0.00002 -0.00010 0.00068 -0.00003 0.00074 -0.00044 0.00030 -0.00051 0.00023 -0.00159 -0.00134 -0.00172 0.00179 0.00203 0.00165 -0.00390 -0.00022 0.00091 -0.00231 0.00002 -0.00060 -0.00059 -0.00018 0.00040 -0.00040 -0.00015 -0.00005 0.00021 0.00069 0.00019 0.00055 0.00016 0.00019 -0.00011 -0.00016 0.00044 0.00034 -0.00020 0.00065 0.00093 0.00017 -0.00112 -0.00006 0.00039 -0.00032 0.00051 -0.00043 -0.00006 -0.00022 0.00022 0.00000 -0.00041 -0.00116 0.00157 0.00111 0.00160 0.00201 -0.00032 -0.00147 -0.00242 0.00003 0.00055 -0.00052 0.00098 -0.00055 -0.00036 -0.00266 -0.00042 -0.00056 0.00100 0.00209 0.00049 -0.00362 0.00505 0.00015 -0.00119 0.00403 -0.00455 0.00011 0.00231 0.00013 0.00145 -0.00140 -0.00008 -0.00135 0.00030 0.00012 0.00177 0.00007 -0.00125 -0.00137 -0.00269 0.00149 -0.00095 0.00379 -0.00058 -0.00302 0.00172 -0.00345 0.00011 0.00043 -0.00211 0.00045 -0.00070 -0.00030 -0.00006 0.00021 0.00026 -0.00014 -0.00001 0.00020 0.00034 0.00002 0.00053 0.00009 0.00016 -0.00014 -0.00012 0.00034 0.00010 -0.00023 0.00051 0.00062 0.00007 -0.00072 0.00000 0.00025 -0.00025 0.00028 -0.00037 0.00012 -0.00024 0.00015 0.00009 -0.00037 -0.00063 0.00100 0.00127 0.00146 0.00174 -0.00062 -0.00132 -0.00206 0.00010 0.00032 -0.00039 0.00158 -0.00001 -0.00144 0.00001 -0.00082 -0.00131 0.00099 0.00293 0.00056 -0.00491 0.00705 -0.00109 -0.00168 0.00556 -0.00629 0.00112 -0.00027 0.00045 0.00104 -0.00068 -0.00010 -0.00145 0.00097 0.00009 0.00251 -0.00037 -0.00095 -0.00188 -0.00246 -0.00010 -0.00229 0.00207 0.00121 -0.00098 0.00337 3.59251 2.59021 2.55785 2.54987 2.65933 2.60930 2.55896 2.57190 2.60715 2.66010 2.56890 1.92885 1.92512 2.71236 2.75582 2.82600 2.07255 2.07407 2.06810 2.00878 2.05769 1.99989 2.04032 2.09341 2.07859 2.08494 2.11945 2.13352 2.10745 2.04221 2.05526 2.08719 2.14063 2.10219 2.09762 2.08337 2.18512 2.08820 2.00986 1.90957 1.83977 1.83469 1.94234 1.95820 1.97131 2.24568 2.02944 2.00805 0.00778 -3.13298 -0.03198 3.10714 0.00587 3.12845 -0.02776 3.12235 -0.00415 -0.00089 -3.13883 3.13361 -0.00278 0.00439 -3.14082 0.02610 -3.11312 -3.12513 0.01130 -0.00520 3.13122 0.02153 -3.13542 -3.12087 0.00536 3.13916 0.00272 -0.00164 -3.13808 -1.44635 2.81080 0.58279 1.69301 -0.33302 -2.56103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000651 0.000146 0.006054 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.103631e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 11 12 12 13 12 8 11 6 9 9 13 10 13 11 10 17 18 9 10 12 14 15 16 1.9029 1.3706 1.3533 1.3504 1.407 1.3812 1.3543 1.361 1.3795 1.4075 1.3595 1.0207 1.0186 1.4351 1.4583 1.4952 1.0967 1.0975 1.0945 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 8 6 9 10 3 10 10 17 2 2 9 3 3 4 5 5 7 2 2 6 1 1 1 11 11 14 4 4 5 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 11 9 13 13 11 17 18 18 9 10 10 4 8 8 7 8 8 6 12 12 11 14 15 14 15 15 5 16 16 115.1014 117.8775 114.5796 116.9147 119.9146 119.0589 119.4539 121.4764 122.2419 120.7337 117.0242 117.7419 119.6084 122.6422 120.4603 120.176 119.3629 125.2196 119.6808 115.0992 109.3375 105.3275 105.0198 111.3229 112.2725 113.0654 128.6627 116.2602 115.0755 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 8 8 9 6 6 13 13 9 9 13 13 10 10 3 3 17 17 18 18 2 2 10 10 2 2 9 9 2 2 2 6 6 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 8 8 11 11 6 9 9 9 9 13 13 10 10 13 13 11 11 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 9 10 6 12 11 4 8 3 8 5 16 7 8 4 16 2 12 5 8 5 8 3 4 3 4 5 7 5 7 1 14 15 1 14 0.3548 -179.5061 -1.7501 178.0255 0.3834 179.3218 -1.6476 178.7296 -0.2695 0.2302 -180.2457 179.6052 -0.0626 -0.0666 -179.5953 1.4313 -178.3534 -179.0826 0.5878 -0.2589 179.4116 1.3166 -179.7023 -178.8176 0.1635 179.8819 0.2105 0.014 -179.6575 -82.8642 161.1779 33.273 96.9334 -19.0245 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55739999999992 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22404 0.97393 1.01189 1.08676 0.92016 1.80038 1.80203 1.78583 0.22778 0.22743 0.22855 0.89016 0.91403 0.71032 0.92455 0.93138 0.58174 1.15975 0.83027 0.88931 0.74948 0.93905 1.16655 0.82165 -0.09906 0.28418 0.26032 1.16003 0.82986 0.92114 0.81001 0.88456 1.18054 0.78098 -0.08079 0.27902 0.22830 1.15977 0.83028 0.89284 0.73878 0.91241 1.15462 0.85795 -0.10717 0.25441 0.27497 1.15974 0.83036 0.88678 0.73508 1.05087 1.00757 0.87413 0.16285 0.03420 0.30120 1.15998 0.82994 0.91519 0.78835 1.04942 1.01471 0.80202 0.07736 0.12336 0.24582 1.15905 0.83133 0.82499 0.73200 1.02365 0.96491 1.17034 0.20579 0.17614 0.49619 1.17426 0.81406 0.76178 0.35000 0.87265 0.92275 0.81942 -0.04214 0.09287 0.22990 1.17435 0.81404 0.77594 0.32697 0.88786 0.89330 0.78707 -0.03299 0.24128 0.20922 1.17444 0.81402 0.77952 0.27770 0.90722 0.86659 0.76284 0.10152 0.00434 0.17210 1.17446 0.81408 0.78570 0.34312 0.91840 0.84434 0.76951 -0.09302 0.14026 0.22928 1.17427 0.81413 0.72213 0.87543 0.88455 0.98043 0.80059 0.13410 0.26750 0.08359 1.17451 0.81423 0.78699 0.48836 0.95663 0.85388 0.73146 0.15857 0.18684 0.19790 0.49881 0.20617 0.50184 0.22065 0.50758 0.23881 0.48706 0.15878 0.48784 0.16526 0.6497 5.6944 -1.5395 5.9345 -82.9030 -83.1786 -80.4488 2.8743 5.9531 -1.4027 -0.7262 -1.0018 1.7280 2.8743 5.9531 -1.4027 92.7074 56.3079 -20.9917 47.1980 -11.6880 -28.1554 22.6053 -11.2024 -6.7661 3.8442 -2812.5365 -773.5766 -194.1910 35.5693 154.4955 153.2994 -34.5345 58.6268 -29.8491 -604.4578 -492.5145 -181.0768 -27.2932 24.5394 13.4304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55739999999992 AuxInfo=1/0/N:12,13,11,8,10,9,1,7,5,4,2,6,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2,13.2/rA:18ClN2N2N2N2N2NC3C3C3C3CC3HHHHH/rB:;;;;s3;;s2;s3s4s8;s5s7s8;s2s6;s1s11;s4s5;s12;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.449090 0.000000 4.709490 2.862368 0.000000 6.442390 3.724091 2.386724 0.000000 6.848568 3.691428 4.203199 2.464068 0.000000 3.579431 2.451477 1.350447 3.609322 4.985882 0.000000 5.766449 2.825376 4.886489 4.205417 2.361465 5.054656 0.000000 4.587972 1.370622 2.456548 2.470931 2.444253 2.748276 2.432910 0.000000 5.136890 2.457036 1.407017 1.381152 2.796370 2.362270 3.712048 1.435138 0.000000 5.669344 2.459312 3.763246 2.845982 1.361022 4.204562 1.359476 1.458305 2.467415 0.000000 2.782232 1.353328 2.387621 4.091478 4.742367 1.407530 4.174456 2.298670 2.710408 3.658067 0.000000 1.902898 2.463929 3.707346 5.582697 6.114257 2.449915 5.150754 3.688762 4.202454 4.921798 1.495173 0.000000 7.092935 4.089306 3.590428 1.354302 1.379532 4.663912 3.594868 2.718688 2.301696 2.335660 4.822792 6.299434 0.000000 2.434556 3.357768 3.876816 6.022500 6.881399 2.532077 6.125465 4.440389 4.676161 5.772203 2.151930 1.096700 6.899499 0.000000 2.430610 2.660831 4.495404 6.139731 6.312131 3.334159 5.000885 3.998121 4.773756 5.029854 2.164213 1.097466 6.691492 1.830376 0.000000 8.141791 5.183553 4.464946 2.084132 2.093022 5.634831 4.450126 3.812967 3.290774 3.303108 5.892561 7.376365 1.094463 7.944118 7.782437 0.000000 5.078136 2.452802 4.984365 4.781326 3.277748 4.874362 1.020706 2.598083 4.017014 2.058635 3.775005 4.506616 4.393514 5.532078 4.219803 5.330782 0.000000 6.696354 3.843978 5.783086 4.792807 2.566328 6.042141 1.018623 3.359959 4.525707 2.060980 5.192619 6.150005 3.932320 7.134746 5.949651 4.600492 1.779101 0.000000 1.4031783 0.4351366 0.3551143 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3915 LenP2D= 13612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.64D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1019.23356554082 -1019.20242657778 0.031138963046 -1019.11981146128 0.082615116498 -1019.25955930499 -0.139747843709 -1019.32164599741 -0.062086692420 -1019.34385877206 -0.022212774656 -1019.35076170627 -0.006902934209 -1019.35142232985 -0.000660623577 -1019.35151299428 -0.000090664429 -1019.35154019000 -0.000027195717 -1019.35154239480 -0.000002204805 -1019.35161138534 -0.000068990540 -1019.35161144520 -0.000000059860 -1019.35161139301 0.000000052195 -1019.35161154771 -0.000000154708 -1019.35161157108 -0.000000023368 -1019.35161157138 -0.000000000300 -1019.35161157148 -0.000000000094 -1019.35161157150 -0.000000000021 -1019.35161157 19 1.015982472515e+03 -4.044104219602e+03 1.185013990298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55601030e-01 2.24033220e+00 -6.05678854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.017606110 0.011136349 0.035178985 0.006027675 0.010524821 -0.000237065 0.083328194 -0.036331661 0.010971010 -0.001194330 -0.011806494 0.000054113 -0.000229641 0.005463028 -0.000153099 -0.084475750 0.029011594 -0.010792634 -0.004532121 -0.005939736 0.000507957 0.002869744 0.001748654 0.001286569 -0.000841328 0.010644023 0.000047405 0.006800609 -0.001918912 -0.000107211 0.006641595 -0.006828676 -0.005323306 0.002911087 -0.009492945 -0.038782598 -0.002653256 0.001743096 -0.000306235 0.008195466 0.004334858 0.004148074 0.003108210 -0.004771116 0.005111922 -0.008001705 0.002576312 -0.001096798 -0.008975749 -0.000373407 -0.001414955 0.008627410 0.000280211 0.000907865 0.084475750 0.019637567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.36489326793 -1019.36498539288 -0.000092124950 -1019.36493980225 0.000045590637 -1019.36499286870 -0.000053066449 -1019.36499483959 -0.000001970892 -1019.36498512010 0.000009719491 -1019.36498514871 -0.000000028616 -1019.36498510975 0.000000038965 -1019.36498527471 -0.000000164963 -1019.36498529198 -0.000000017273 -1019.36498529340 -0.000000001416 -1019.36498529352 -0.000000000118 -1019.36498529352 0.000000000002 -1019.36498529353 -0.000000000018 -1019.36498529 14 1.015713658832e+03 -4.033791743421e+03 1.180010226618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.703476 -14.080255 -14.077826 -14.069276 -14.063877 -14.034575 -14.028436 -10.035324 -10.017784 -10.012153 -10.004027 -9.996015 -9.980365 -9.181804 -7.008198 -6.993798 -6.993413 -0.998413 -0.947091 -0.911877 -0.889611 -0.837827 -0.801152 -0.764061 -0.698270 -0.681626 -0.626014 -0.618950 -0.558109 -0.545738 -0.543615 -0.490884 -0.478833 -0.457631 -0.432615 -0.417841 -0.414743 -0.410320 -0.383644 -0.360142 -0.330055 -0.315556 -0.302189 -0.301686 -0.274684 -0.268267 -0.265578 -0.244190 -0.239747 -0.206499 -0.157057 -0.122700 -0.070127 -0.053936 -0.005406 0.035679 0.069832 0.080203 0.090957 0.102068 0.117830 0.126742 0.130685 0.143431 0.173672 0.175758 0.181531 0.204091 0.217718 0.218528 0.240694 0.248911 0.251042 0.264204 0.274548 0.276091 0.284200 0.297996 0.306897 0.320447 0.333265 0.349858 0.366653 0.385505 0.390755 0.400140 0.407522 0.418477 0.422278 0.446557 0.458644 0.468367 0.486185 0.519238 0.529697 0.548744 0.560469 0.567347 0.579033 0.600359 0.616540 0.635642 0.656242 0.660323 0.665099 0.671457 0.702530 0.710743 0.726918 0.736608 0.778354 0.800562 0.814848 0.848574 0.906341 0.926373 0.932990 0.980581 1.018404 1.033215 1.049875 1.086767 1.105472 1.151040 1.199219 1.274325 1.299511 1.368011 1.398372 1.452615 1.499364 5.889162 5.891973 5.908497 8.650547 22.297411 22.397494 22.438889 22.530863 22.572062 22.625831 31.381431 31.413292 31.477525 31.485995 31.505824 31.531734 217.522657 137.017159 22.046290 22.046172 22.045045 22.045409 22.045802 22.045404 15.955362 15.954873 15.953171 15.952113 15.956178 15.956331 21.398756 20.479461 20.498014 20.498597 1.880804 1.860219 2.021231 2.055223 2.081775 2.050652 2.458215 1.935879 2.106347 1.871065 1.849845 1.626087 1.476754 1.771000 1.816118 1.526539 1.180065 1.429737 1.424875 1.287715 1.452267 1.618374 1.560150 1.607327 2.043257 1.649042 1.751162 2.049329 2.286750 2.339089 1.778566 2.020795 2.096440 1.974650 1.930246 1.956034 2.253171 2.210827 1.501088 2.256181 1.384872 1.710927 2.231020 1.926964 1.549193 1.720456 1.741941 1.904900 2.044496 2.284049 1.153997 1.768409 1.470751 1.281150 1.451285 1.434231 1.829167 1.765758 1.494696 1.900049 1.996027 1.404152 1.889041 2.491015 2.438449 1.479800 2.506519 2.017818 2.702484 2.049764 2.410301 1.820156 3.014713 2.572609 1.999372 2.657836 2.110227 2.831784 3.287517 1.999294 2.108901 2.835918 2.546766 2.017002 2.414372 2.375862 2.124901 2.309338 2.327399 2.609475 2.697979 2.430851 2.409994 2.463601 2.758266 2.598994 2.484262 2.507866 2.905937 3.115718 2.409085 3.117546 2.880506 3.148685 2.534337 2.726635 2.768236 2.680084 3.763760 3.583828 4.060500 3.967355 4.086029 4.133463 16.518451 16.518295 16.571057 34.756918 57.413132 57.412547 57.399219 57.404930 57.385066 57.389008 80.092470 80.072612 80.067653 80.056805 80.070180 80.058628 561.715487 1.015713658832D+03 PT616.900S 2018-04-12T19:39:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N N C C C C C C H H H H H 0.015224 -0.001507 0.006348 0.031139 -0.042777 -0.006126 -0.584394 0.004448 -0.077057 0.139694 0.073884 -0.736732 -0.349353 0.295030 0.277513 0.253608 0.354160 0.346899 0.00000 -14.03457 -14.02844 -10.03532 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1.29951 1.36801 1.39837 1.45262 1.49936 5.88916 5.89197 5.90850 8.65055 22.29741 22.39749 22.43889 22.53086 22.57206 22.62583 31.38143 31.41329 31.47753 31.48600 31.50582 31.53173 217.52266 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 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 -100.70348 -14.08025 -14.07783 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0.14890 0.11801 -0.28016 -0.01181 -0.02701 -0.03303 -0.47098 -0.22709 -0.11729 0.00850 -0.00941 -0.07286 -0.00930 -0.02379 -0.12582 -0.00467 -0.02525 0.16269 0.29892 0.34341 0.38166 -0.22863 0.22253 -0.01721 0.17756 -0.05150 -0.36240 0.56336 -1.73237 -0.95298 -0.03425 0.26123 -1.09457 0.01906 1.17059 1.05594 -0.11709 -0.03695 0.84992 0.22387 0.48480 -0.31954 0.15375 -0.21288 0.30004 -0.47457 0.07826 0.04864 -0.52475 -0.33772 0.00356 0.00430 0.00569 -0.01674 -0.01533 -0.01681 -0.04237 0.05840 0.00740 -0.03359 0.00046 -0.01536 -0.00629 0.00290 -0.00739 0.00818 -0.00348 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22401 0.97427 1.01207 1.08662 0.92860 1.79959 1.80217 1.78512 0.22822 0.22776 0.22918 0.87569 0.91183 0.69389 0.93549 0.95720 0.62651 1.15979 0.83023 0.89148 0.76248 0.93934 1.15636 0.82097 -0.08259 0.28393 0.26173 1.16020 0.82973 0.93008 0.83871 0.85558 1.15560 0.77009 -0.04976 0.27852 0.24021 1.15983 0.83020 0.89776 0.75106 0.90891 1.13961 0.86061 -0.09789 0.24635 0.27506 1.15975 0.83034 0.88823 0.73807 1.05396 0.99813 0.87851 0.15793 0.03050 0.29826 1.16014 0.82983 0.92326 0.81778 1.00776 1.00183 0.79417 0.11491 0.12628 0.26086 1.15907 0.83132 0.82478 0.73986 1.02196 0.96574 1.16504 0.21152 0.17620 0.49049 1.17427 0.81402 0.76500 0.34445 0.88061 0.92469 0.80894 -0.04846 0.09314 0.22160 1.17435 0.81401 0.77918 0.31163 0.88943 0.89616 0.78632 -0.04595 0.23396 0.21000 1.17442 0.81400 0.78062 0.26477 0.91097 0.87160 0.76517 0.10601 0.00585 0.17239 1.17446 0.81410 0.78802 0.32127 0.91456 0.84815 0.77245 -0.08228 0.11333 0.22833 1.17439 0.81407 0.72840 0.87305 0.87917 0.98541 0.75057 0.13099 0.25336 0.10866 1.17451 0.81420 0.78861 0.48274 0.96230 0.85427 0.72749 0.16422 0.19054 0.19983 0.50434 0.19880 0.50639 0.21354 0.51323 0.22910 0.48031 0.15793 0.48377 0.16760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N N C C C C C C H H H H H -0.042067 -0.023700 -0.008972 0.028500 -0.033674 -0.036806 -0.585983 0.021758 -0.049083 0.134205 0.107604 -0.698057 -0.358729 0.296863 0.280073 0.257670 0.361759 0.348637 0.00000 3.77934121e-01 2.27397864e+00 -6.99185591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9606 5.7799 -1.7772 6.1227 -84.9348 -83.5673 -80.7819 2.7957 6.4140 -1.8295 -1.8401 -0.4726 2.3127 2.7957 6.4140 -1.8295 98.9638 56.2264 -22.6170 46.3259 -11.5420 -30.7507 23.6704 -10.6121 -8.3510 4.1278 -2871.9170 -784.4671 -211.3774 43.1568 171.8650 155.2538 -38.5031 69.6020 -30.5602 -609.6469 -499.0711 -184.9073 -29.6351 27.8265 15.2093 0 -1019.3649853 3.38E-9 2.982E-4 -1.3680986,-0.3513718,1.7194704,2.0785156,4.7686648,-1.3602254 C01[X(C6H5Cl1N6)] 0.3779341 2.2739786 -0.6991856 @ 0.000164516 -0.000120903 -0.000514477 0.000197795 0.000341369 -0.000144478 -0.000729005 0.000146978 -0.000015298 -0.000183546 0.000103797 -0.000184366 0.000080533 0.000256817 -0.000222432 0.000745052 -0.000282118 -0.000030605 -0.000103338 -0.000247104 -0.000008722 -0.000099892 0.000111770 0.000105165 0.000525229 -0.000098329 -0.000222463 0.000142513 -0.000049330 -0.000051912 -0.000168361 -0.000429651 0.000184018 -0.000510374 0.000341806 0.000923096 -0.000269280 -0.000243759 0.000796988 0.000111733 0.000072453 -0.000161890 0.000070502 -0.000116173 -0.000176444 -0.000043153 0.000071866 -0.000301926 -0.000052992 0.000048990 0.000013049 0.000122068 0.000091520 0.000012698 191.55739999999992 AuxInfo=1/0/N:12,13,11,8,10,9,1,7,5,4,2,6,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2,13.2/rA:18ClN2N2N2N2N2NC3C3C3C3CC3HHHHH/rB:;;;;s3;;s2;s3s4s8;s5s7s8;s2s6;s1s11;s4s5;s12;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290048 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5ClN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55739999999992 0 1 AuxInfo=1/0/N:12,13,11,8,10,9,1,7,5,4,2,6,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2,13.2/rA:18ClN2N2N2N2N2NC3C3C3C3CC3HHHHH/rB:;;;;s3;;s2;s3s4s8;s5s7s8;s2s6;s1s11;s4s5;s12;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3292.inp" -scrdir="/scratch/" chk=000290048-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 000290048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 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 (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| 0.000931 0.000300 0.008135 0.002432 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.398106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.7029227070 148 344 148 50 50 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55739999999992 AuxInfo=1/0/N:12,13,11,8,10,9,1,7,5,4,2,6,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2,13.2/rA:18ClN2N2N2N2N2NC3C3C3C3CC3HHHHH/rB:;;;;s3;;s2;s3s4s8;s5s7s8;s2s6;s1s11;s4s5;s12;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.449091 0.000000 4.709490 2.862368 0.000000 6.442390 3.724090 2.386723 0.000000 6.848568 3.691428 4.203198 2.464068 0.000000 3.579431 2.451477 1.350448 3.609321 4.985881 0.000000 5.766449 2.825375 4.886488 4.205416 2.361465 5.054656 0.000000 4.587973 1.370623 2.456548 2.470930 2.444252 2.748276 2.432910 0.000000 5.136891 2.457036 1.407017 1.381151 2.796369 2.362270 3.712047 1.435137 0.000000 5.669344 2.459312 3.763245 2.845981 1.361022 4.204561 1.359476 1.458305 2.467414 0.000000 2.782233 1.353328 2.387621 4.091477 4.742367 1.407530 4.174455 2.298670 2.710408 3.658066 0.000000 1.902898 2.463928 3.707347 5.582696 6.114257 2.449915 5.150753 3.688762 4.202454 4.921798 1.495173 0.000000 7.092935 4.089306 3.590427 1.354302 1.379532 4.663911 3.594868 2.718687 2.301696 2.335659 4.822792 6.299433 0.000000 2.434557 3.357768 3.876816 6.022500 6.881399 2.532077 6.125465 4.440389 4.676161 5.772203 2.151931 1.096701 6.899499 0.000000 2.430610 2.660831 4.495404 6.139730 6.312130 3.334159 5.000885 3.998122 4.773756 5.029855 2.164214 1.097466 6.691492 1.830376 0.000000 8.141791 5.183553 4.464946 2.084133 2.093022 5.634831 4.450126 3.812967 3.290774 3.303108 5.892560 7.376365 1.094463 7.944118 7.782437 0.000000 5.078137 2.452802 4.984365 4.781326 3.277748 4.874363 1.020706 2.598084 4.017014 2.058636 3.775005 4.506616 4.393514 5.532079 4.219803 5.330782 0.000000 6.696354 3.843979 5.783086 4.792807 2.566328 6.042141 1.018624 3.359959 4.525706 2.060981 5.192619 6.150005 3.932320 7.134746 5.949651 4.600492 1.779101 0.000000 C6H5ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55739999999992 AuxInfo=1/0/N:12,13,11,8,10,9,1,7,5,4,2,6,3/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.2,12.2,13.2/rA:18ClN2N2N2N2N2NC3C3C3C3CC3HHHHH/rB:;;;;s3;;s2;s3s4s8;s5s7s8;s2s6;s1s11;s4s5;s12;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 1.4031787 0.4351367 0.3551143 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= 4278 NPrTT= 22023 LenC2= 3915 LenP2D= 13612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.64D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1019.24950640852 -1018.93678504017 0.312721368350 -1019.20278642037 -0.266001380197 -1019.32176195624 -0.118975535877 -1019.35040150231 -0.028639546066 -1019.35922561438 -0.008824112072 -1019.36377029552 -0.004544681135 -1019.36478245339 -0.001012157877 -1019.36493080479 -0.000148351393 -1019.36496519630 -0.000034391512 -1019.36496766333 -0.000002467031 -1019.36500702550 -0.000039362176 -1019.36500683688 0.000000188620 -1019.36500711054 -0.000000273657 -1019.36500719408 -0.000000083541 -1019.36500721262 -0.000000018537 -1019.36500721521 -0.000000002586 -1019.36500721528 -0.000000000069 -1019.36500721528 -0.000000000001 -1019.36500721529 -0.000000000011 -1019.36500722 20 1.015713520481e+03 -4.033791476821e+03 1.180010026418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451371. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.60D-15 1.75D-09 XBig12= 4.88D+02 1.62D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.60D-15 1.75D-09 XBig12= 2.14D+02 3.13D+00. 54 vectors produced by pass 2 Test12= 8.60D-15 1.75D-09 XBig12= 9.71D-01 1.44D-01. 54 vectors produced by pass 3 Test12= 8.60D-15 1.75D-09 XBig12= 2.03D-03 6.13D-03. 50 vectors produced by pass 4 Test12= 8.60D-15 1.75D-09 XBig12= 4.66D-07 9.57D-05. 14 vectors produced by pass 5 Test12= 8.60D-15 1.75D-09 XBig12= 6.11D-11 9.02D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.75D-09 XBig12= 9.29D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.521 -1.937 122.859 7.236 2.488 63.664 351.555 -6.802 325.251 23.678 13.778 114.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT635S 2018-04-12T19:42:04.000+02:00 -100.70349 -14.08026 -14.07783 -14.06928 -14.06388 -14.03458 -14.02843 -10.03533 -10.01779 -10.01215 -10.00403 -9.99602 -9.98037 -9.18181 -7.00821 -6.99381 -6.99342 -0.99841 -0.94709 -0.91188 -0.88961 -0.83783 -0.80115 -0.76406 -0.69827 -0.68163 -0.62602 -0.61895 -0.55811 -0.54574 -0.54362 -0.49089 -0.47883 -0.45763 -0.43262 -0.41784 -0.41474 -0.41032 -0.38365 -0.36014 -0.33006 -0.31556 -0.30219 -0.30169 -0.27469 -0.26827 -0.26559 -0.24419 -0.23975 -0.20650 -0.15706 -0.12270 -0.07013 -0.05394 -0.00541 0.03568 0.06983 0.08020 0.09095 0.10206 0.11781 0.12673 0.13068 0.14343 0.17366 0.17575 0.18154 0.20408 0.21769 0.21848 0.24068 0.24889 0.25102 0.26417 0.27454 0.27601 0.28418 0.29799 0.30689 0.32044 0.33326 0.34985 0.36664 0.38551 0.39076 0.40012 0.40751 0.41842 0.42229 0.44655 0.45865 0.46838 0.48617 0.51923 0.52968 0.54874 0.56047 0.56735 0.57903 0.60035 0.61653 0.63563 0.65625 0.66030 0.66508 0.67144 0.70252 0.71076 0.72691 0.73663 0.77836 0.80058 0.81483 0.84856 0.90633 0.92638 0.93299 0.98055 1.01837 1.03324 1.04990 1.08678 1.10547 1.15102 1.19922 1.27429 1.29950 1.36799 1.39833 1.45259 1.49936 5.88915 5.89197 5.90849 8.65054 22.29741 22.39749 22.43889 22.53086 22.57206 22.62583 31.38142 31.41329 31.47752 31.48599 31.50582 31.53173 217.52265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N N N C C C C C C H H H H H -0.042034 -0.023707 -0.008982 0.028505 -0.033601 -0.036788 -0.585937 0.021841 -0.049035 0.134038 0.107537 -0.698085 -0.358760 0.296866 0.280070 0.257667 0.361764 0.348640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N N N C C C C C C -0.042034 -0.023707 -0.008982 0.028505 -0.033601 -0.036788 0.124467 0.021841 -0.049035 0.134038 0.107537 -0.121149 -0.101093 0.00000 -2.82595441e-01 2.22978977e+00 8.66573028e-01 1.73521469e+02 -1.93682314e+00 1.22858621e+02 7.23554440e+00 2.48764830e+00 6.36641476e+01 -3.9906 0.0022 0.0028 0.0030 4.6935 7.6770 38.2736 53.3438 117.5970 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 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 38.2282 53.3403 117.5952 169.4201 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