Gaussian 09 GINC-KIMIK2023 CBGUSER 000094983 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.53269999999998 0 1 AuxInfo=1/0/N:10,7,8,9,11,1,3,5,4,6,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.1/rA:14ClO1NNN2N2C3C3C3C3C3HHH/rB:;;;;;s3;s4s5s7;s2s6s7;s3s5;s1s4s6;s3;s4;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6567.inp" -scrdir="/scratch/" chk=000094983.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000094983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 14 14 14 12 12 12 12 12 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 10 11 9 7 10 12 8 11 13 8 10 9 11 8 9 14 1.7212 1.2254 1.3657 1.3738 1.0114 1.3446 1.383 1.0143 1.3619 1.3186 1.3949 1.3043 1.3738 1.4411 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 8 11 8 9 3 3 8 4 4 5 2 2 6 3 3 5 1 1 4 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 12 12 11 13 13 10 11 8 9 9 5 7 7 6 7 7 5 14 14 4 6 6 106.9566 126.7378 126.3056 114.3853 124.3865 121.2282 103.7588 119.4656 104.4389 130.9112 124.6499 127.6349 119.8546 112.5105 123.612 123.6632 112.7248 112.3352 121.7117 125.9531 114.2081 116.8721 128.9198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 7 7 12 12 11 11 13 13 8 8 13 13 10 10 8 8 11 11 9 9 3 3 9 9 3 3 8 8 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 10 10 9 9 11 11 8 8 8 8 9 9 9 9 8 9 8 9 5 14 5 14 5 7 5 7 1 6 1 6 4 7 3 14 2 7 1 4 4 5 4 5 2 6 2 6 0.0183 -179.9521 179.9947 0.0244 -0.0342 179.9887 179.9892 0.0121 -179.9352 0.0401 0.0005 179.9758 179.9686 -0.0507 0.0307 -179.9886 179.955 -0.0218 0.0339 -179.9901 179.9918 0.0209 179.9985 0.0183 -179.9769 0.002 -0.0041 179.9747 -0.0337 179.9371 -179.9988 -0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2724 LenP2D= 9904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01624 0.01856 0.01969 0.02089 0.02132 0.02231 0.02251 0.02279 0.02296 0.02428 0.02509 0.12647 0.15562 0.16017 0.16413 0.23917 0.24231 0.24480 0.25041 0.25791 0.26905 0.31722 0.35980 0.38813 0.41931 0.44149 0.45370 0.45685 0.46561 0.48169 0.51513 0.54239 0.55135 0.59085 0.67693 0.85204 RFO step: Lambda=-3.91126469D-06. 1 2 3 0.00087793 0.00000148 0.00000000 0.00000166 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.47157 2.38287 2.64158 2.61979 1.92860 2.63112 2.62543 1.93181 2.62089 2.56803 2.73581 2.44674 2.66086 2.75503 2.05374 1.87565 2.17438 2.23316 2.01545 2.12517 2.14256 1.80673 2.13427 1.81635 2.30172 2.16511 2.23223 2.08644 1.96451 2.14798 2.19069 1.94451 1.96154 2.15229 2.16936 1.95363 2.10897 2.22058 -0.00013 3.14152 3.14159 0.00005 0.00000 -3.14150 3.14146 -0.00004 -3.14145 0.00017 0.00000 -3.14156 3.14148 -0.00014 0.00003 3.14159 3.14140 -0.00022 0.00013 -3.14156 3.14073 0.00048 3.14135 -0.00021 -3.14140 0.00022 0.00015 -3.14142 0.00087 3.14108 -3.14066 -0.00045 0.00026 -0.00120 0.00003 0.00002 -0.00007 -0.00030 0.00015 -0.00004 -0.00008 -0.00040 0.00030 0.00019 -0.00009 0.00018 0.00003 0.00010 0.00005 -0.00015 0.00007 0.00021 -0.00028 0.00031 -0.00009 -0.00005 -0.00017 0.00022 0.00019 -0.00004 -0.00015 0.00009 0.00010 -0.00019 -0.00021 0.00006 0.00016 0.00004 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00208 -0.00069 -0.00016 -0.00070 -0.00009 -0.00025 -0.00011 -0.00026 -0.00057 -0.00017 0.00050 -0.00030 -0.00010 -0.00043 -0.00010 -0.00023 0.00018 0.00004 -0.00036 0.00059 -0.00023 -0.00020 0.00015 0.00002 -0.00051 0.00049 -0.00011 0.00007 0.00004 0.00027 0.00035 -0.00062 0.00037 -0.00005 -0.00032 -0.00033 0.00006 0.00026 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00005 0.00006 0.00000 0.00001 -0.00006 -0.00007 0.00000 -0.00001 -0.00007 -0.00007 0.00005 0.00002 -0.00026 0.00017 -0.00007 -0.00006 0.00006 0.00007 0.00007 0.00008 0.00028 -0.00016 0.00027 -0.00018 0.00048 -0.00118 0.00015 0.00034 -0.00012 -0.00059 0.00034 0.00006 0.00003 -0.00063 0.00066 0.00016 -0.00019 0.00065 0.00014 0.00078 0.00018 -0.00096 0.00025 0.00130 -0.00154 0.00115 -0.00034 -0.00030 -0.00051 0.00081 0.00091 -0.00048 -0.00043 0.00009 0.00047 -0.00055 -0.00119 0.00032 0.00088 0.00003 -0.00034 0.00031 0.00055 0.00045 0.00014 0.00004 -0.00010 -0.00037 0.00034 0.00006 -0.00067 -0.00074 0.00000 -0.00007 0.00062 0.00072 -0.00006 0.00004 0.00072 0.00079 -0.00041 -0.00013 0.00327 -0.00206 0.00092 0.00082 -0.00079 -0.00086 -0.00070 -0.00077 -0.00335 0.00214 -0.00347 0.00202 0.00256 -0.00188 -0.00001 -0.00036 -0.00021 -0.00084 0.00023 -0.00020 -0.00054 -0.00080 0.00115 -0.00015 -0.00029 0.00022 0.00004 0.00055 0.00036 -0.00092 -0.00011 0.00189 -0.00177 0.00095 -0.00018 -0.00029 -0.00102 0.00131 0.00080 -0.00041 -0.00039 0.00036 0.00081 -0.00118 -0.00083 0.00027 0.00056 -0.00030 -0.00028 0.00058 0.00052 0.00041 0.00012 0.00001 -0.00011 -0.00035 0.00031 0.00006 -0.00062 -0.00069 0.00000 -0.00006 0.00057 0.00066 -0.00006 0.00003 0.00065 0.00072 -0.00036 -0.00011 0.00301 -0.00189 0.00086 0.00076 -0.00073 -0.00079 -0.00063 -0.00069 -0.00307 0.00197 -0.00320 0.00184 3.47413 2.38100 2.64157 2.61943 1.92839 2.63028 2.62565 1.93160 2.62035 2.56722 2.73696 2.44659 2.66057 2.75526 2.05379 1.87620 2.17475 2.23224 2.01534 2.12706 2.14079 1.80767 2.13409 1.81606 2.30070 2.16642 2.23303 2.08603 1.96413 2.14834 2.19151 1.94333 1.96071 2.15255 2.16992 1.95334 2.10869 2.22116 0.00040 -3.14125 -3.14147 0.00006 -0.00011 3.14133 -3.14141 0.00003 3.14112 -0.00052 0.00000 3.14156 -3.14114 0.00051 -0.00003 -3.14157 -3.14113 0.00050 -0.00023 3.14152 -3.13945 -0.00141 -3.14098 0.00055 3.14106 -0.00057 -0.00048 3.14107 -0.00220 -3.14013 3.13933 0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001196 0.000189 0.003526 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.705206e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 4 5 5 6 6 7 7 10 11 9 7 10 12 8 11 13 8 10 9 11 8 9 14 1.8371 1.261 1.3979 1.3863 1.0206 1.3923 1.3893 1.0223 1.3869 1.3589 1.4477 1.2948 1.4081 1.4579 1.0868 -DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 7 7 10 8 8 11 8 9 3 3 8 4 4 5 2 2 6 3 3 5 1 1 4 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 12 12 11 13 13 10 11 8 9 9 5 7 7 6 7 7 5 14 14 4 6 6 107.4667 124.5829 127.9504 115.477 121.7633 122.7598 103.5179 122.2847 104.0691 131.879 124.0519 127.8972 119.5444 112.5584 123.0704 125.5175 111.412 112.3878 123.317 124.2952 111.9349 120.8351 127.23 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 12 12 7 7 12 12 11 11 13 13 8 8 13 13 10 10 8 8 11 11 9 9 3 3 9 9 3 3 8 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 10 10 9 9 11 11 8 8 8 8 9 9 9 8 9 8 9 5 14 5 14 5 7 5 7 1 6 1 6 4 7 3 14 2 7 1 4 4 5 4 5 2 6 2 -0.0073 -180.0042 -180.0003 0.0028 -0.0001 180.0052 -180.0073 -0.002 180.008 0.0096 0.0 180.0017 -180.0064 -0.0082 0.0016 -180.0002 -180.0109 -0.0125 0.0075 180.0021 -180.0496 0.0273 -180.014 -0.0121 180.0111 0.0125 0.0084 180.0098 0.0498 -180.0293 180.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53269999999998 AuxInfo=1/0/N:10,7,8,9,11,1,3,5,4,6,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.1/rA:14ClO1NNN2N2C3C3C3C3C3HHH/rB:;;;;;s3;s4s5s7;s2s6s7;s3s5;s1s4s6;s3;s4;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.897056 0.000000 5.653310 3.014748 0.000000 2.612915 4.087718 3.446131 0.000000 5.040710 4.625020 2.236708 2.428832 0.000000 2.587092 2.310766 3.692984 2.424882 4.116409 0.000000 4.321132 2.352875 1.365711 2.352541 2.274847 2.361249 0.000000 3.847000 3.611250 2.165232 1.344598 1.361932 2.765471 1.373824 0.000000 3.901972 1.225385 2.553371 2.862579 3.652467 1.394879 1.441092 2.493074 0.000000 5.952577 4.304891 1.373784 3.425607 1.318618 4.489541 2.201549 2.108993 3.622128 0.000000 1.721208 3.466789 3.939712 1.382970 3.607503 1.304260 2.600368 2.292608 2.331651 4.345348 0.000000 6.438860 2.971758 1.011405 4.389775 3.203058 4.242538 2.130856 3.151948 2.927721 2.134383 4.718518 0.000000 2.707348 5.099497 4.257222 1.014293 2.759661 3.314413 3.298778 2.092181 3.874112 3.965631 2.096637 5.241384 0.000000 7.011359 5.163042 2.148546 4.451374 2.140156 5.553578 3.229625 3.164668 4.612561 1.080771 5.421934 2.542874 4.895645 0.000000 1.8744729 0.7625651 0.5420505 -14.01974 -10.05487 -10.01475 -9.99967 -9.99491 -9.96626 -9.21928 -7.04483 -7.03126 -7.03017 -1.01296 -0.97906 -0.96569 -0.88045 -0.85025 -0.82845 -0.73442 -0.64242 -0.62684 -0.61588 -0.58440 -0.54409 -0.50149 -0.46996 -0.46539 -0.44728 -0.42847 -0.41529 -0.37791 -0.36588 -0.33250 -0.30919 -0.28530 -0.26958 -0.26794 -0.25151 -0.22579 -0.21433 -0.08578 -0.06409 -0.01860 -0.01143 0.03171 0.04399 0.08547 0.08784 0.12775 0.14037 0.15632 0.17053 0.19862 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22400 0.97478 1.00936 1.09978 0.89790 1.78552 1.80106 1.80189 0.22791 0.22675 0.22733 0.71263 0.90975 0.91295 0.57048 0.86890 0.94274 1.13246 0.85921 0.97298 0.84663 1.31905 1.07200 1.00804 0.43060 0.20670 0.35803 1.15913 0.83107 0.83809 0.70455 0.99660 1.02164 1.12219 0.10539 0.12940 0.43293 1.15904 0.83117 0.83342 0.67652 0.99103 1.00907 1.16535 0.01995 0.15068 0.42678 1.15970 0.83037 0.88638 0.71838 0.90553 1.14749 0.90052 -0.06604 0.26442 0.29241 1.15969 0.83034 0.88884 0.69526 1.09052 0.97706 0.89430 0.16056 -0.10205 0.28884 1.17414 0.81406 0.75609 0.32048 0.84013 0.93848 0.89434 -0.01065 0.01731 0.22030 1.17413 0.81408 0.76842 0.22223 0.86243 0.92370 0.87557 -0.10952 0.15685 0.20599 1.17436 0.81404 0.79247 0.17880 0.88620 0.89738 0.78329 0.21110 0.07300 0.17010 1.17433 0.81418 0.77788 0.42458 0.97453 0.80156 0.82323 0.13543 0.11328 0.19891 1.17430 0.81433 0.77589 0.44179 0.83540 0.90672 0.84085 0.05865 0.16864 0.21313 0.48569 0.16972 0.48247 0.15779 0.51357 0.21404 3.8290 3.6026 0.0012 5.2574 -61.4906 -78.6472 -68.9012 -13.1318 0.0103 -0.0006 8.1890 -8.9675 0.7785 -13.1318 0.0103 -0.0006 121.6446 13.3142 -0.0171 17.1574 -15.2119 0.0177 18.5646 -10.2095 -0.0059 -0.0019 -1463.1985 -814.4409 -67.6252 30.9061 0.1354 7.6354 -0.0329 0.0316 -0.0148 -391.3652 -291.1920 -133.1654 0.0051 0.0287 25.6102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53269999999998 AuxInfo=1/0/N:10,7,8,9,11,1,3,5,4,6,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.1/rA:14ClO1NNN2N2C3C3C3C3C3HHH/rB:;;;;;s3;s4s5s7;s2s6s7;s3s5;s1s4s6;s3;s4;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.116804 0.000000 5.872108 3.123650 0.000000 2.685492 4.171615 3.537949 0.000000 5.182220 4.742541 2.281170 2.496874 0.000000 2.736714 2.382900 3.772180 2.404836 4.159210 0.000000 4.518608 2.418988 1.397863 2.419642 2.324763 2.400514 0.000000 3.990043 3.699050 2.212154 1.392329 1.386914 2.780775 1.408069 0.000000 4.111615 1.260963 2.607757 2.910968 3.713733 1.447728 1.457902 2.531219 0.000000 6.145626 4.421426 1.386335 3.522637 1.358940 4.559099 2.244833 2.156701 3.683278 0.000000 1.837075 3.552743 4.051455 1.389316 3.686767 1.294758 2.684415 2.352217 2.403062 4.454120 0.000000 6.657569 3.055308 1.020570 4.477595 3.264598 4.314611 2.148272 3.201014 2.960548 2.168800 4.820552 0.000000 2.761024 5.193028 4.328844 1.022268 2.791473 3.317295 3.357813 2.117104 3.932702 4.034126 2.124213 5.315240 0.000000 7.198680 5.304972 2.181323 4.545121 2.166140 5.635546 3.286088 3.211749 4.690951 1.086793 5.533107 2.612954 4.953817 0.000000 1.7863200 0.7129228 0.5095577 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2707 LenP2D= 9800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -945.699613716706 -944.684210809308 1.015402907398 -945.503446389649 -0.819235580341 -945.908936127712 -0.405489738063 -945.909977360086 -0.001041232374 -945.922073236724 -0.012095876637 -945.922576568883 -0.000503332159 -945.922838875275 -0.000262306392 -945.922895146079 -0.000056270805 -945.922899084644 -0.000003938565 -945.922899748581 -0.000000663937 -945.922868717462 0.000031031120 -945.922868865015 -0.000000147554 -945.922868803598 0.000000061417 -945.922868885770 -0.000000082171 -945.922868891953 -0.000000006184 -945.922868892404 -0.000000000451 -945.922868892424 -0.000000000020 -945.922868892429 -0.000000000005 -945.922868892 19 9.436356233542e+02 -3.557479028961e+03 1.003155710326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50645454e+00 1.41735362e+00 4.60593675e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 7 7 7 7 6 6 6 6 6 1 1 1 -0.042386015 0.024013526 0.000020061 0.007622301 -0.059659604 -0.000010255 0.020186476 -0.008314515 0.000054582 -0.035796104 0.005132155 0.000025370 -0.003913192 0.036247388 0.000045892 -0.012696032 0.011550138 0.000000653 -0.006854292 -0.017808802 -0.000029513 0.014571894 0.010283812 -0.000025883 0.010605876 0.024614920 0.000030304 0.034181775 -0.014473061 -0.000053168 0.008117212 -0.012952867 -0.000056893 0.000558112 -0.008135087 0.000005745 0.001501158 0.006738395 -0.000004752 0.004300830 0.002763601 -0.000002144 0.059659604 0.017286891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.939672691004 -945.939683969843 -0.000011278838 -945.939677666064 0.000006303778 -945.939686928258 -0.000009262193 -945.939687693049 -0.000000764791 -945.939687719908 -0.000000026859 -945.939687730108 -0.000000010200 -945.939687731468 -0.000000001359 -945.939687731454 0.000000000014 -945.939687731490 -0.000000000036 -945.939687731505 -0.000000000015 -945.939687732 11 9.426348954688e+02 -3.521996288221e+03 9.860699568335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 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 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 -100.730392 -18.757255 -14.101706 -14.100483 -14.038831 -14.028538 -10.060591 -10.030971 -10.012347 -10.006542 -9.981470 -9.209181 -7.035215 -7.021295 -7.020627 -0.997128 -0.965633 -0.952257 -0.869366 -0.843278 -0.799069 -0.733391 -0.635646 -0.630251 -0.610785 -0.580426 -0.539596 -0.496631 -0.467153 -0.459042 -0.440510 -0.422641 -0.407955 -0.371824 -0.370372 -0.322251 -0.299937 -0.284662 -0.273193 -0.272364 -0.254844 -0.231391 -0.223677 -0.097165 -0.069686 -0.055269 -0.035207 0.024311 0.036698 0.063845 0.075186 0.110932 0.121578 0.152639 0.156895 0.170815 0.201467 0.206663 0.215820 0.243843 0.251821 0.258367 0.270118 0.285164 0.314329 0.322478 0.328220 0.336019 0.342702 0.362042 0.392944 0.397490 0.405602 0.438610 0.455373 0.485897 0.498341 0.506890 0.532850 0.543433 0.568893 0.570497 0.594279 0.639888 0.650979 0.682119 0.683694 0.693966 0.707525 0.746121 0.776394 0.779754 0.788745 0.795138 0.800528 0.845524 0.872001 0.887553 0.975211 1.018951 1.026322 1.074114 1.129674 1.141871 1.327540 1.355202 1.362304 1.440562 1.694462 5.849898 5.872520 5.881807 8.774209 22.293967 22.369037 22.447678 22.522487 22.625783 31.410862 31.422272 31.481237 31.504091 41.546657 217.674464 137.016836 29.117286 22.044394 22.044608 22.047296 22.044935 15.958639 15.957420 15.953504 15.955862 15.952873 21.398325 20.478921 20.497784 20.498185 1.827303 2.198029 2.269628 2.173973 2.152900 2.647998 2.116157 1.807674 1.974390 1.747585 1.566992 1.654436 1.904831 1.705309 1.165012 1.725824 2.007991 1.361830 2.444234 1.518701 1.847854 2.393542 1.919567 1.962112 1.918105 2.099720 1.855201 2.383683 2.046308 1.963682 2.904898 2.059989 1.453360 1.509648 2.377249 1.577404 1.651252 2.108837 1.895979 2.079824 1.797242 1.633443 2.034267 1.211805 1.417823 1.362826 1.271830 2.557375 1.651773 1.362619 2.459865 2.090700 1.505423 1.390339 2.656315 2.639964 2.651298 1.479399 3.118871 2.179543 2.534293 2.058690 3.484383 2.032667 3.591163 2.188069 2.823897 2.227950 2.264406 2.442737 2.585600 2.835488 2.937636 2.557595 2.677620 2.832613 2.562578 2.558416 3.008218 2.666283 2.547538 2.660422 2.611699 2.622345 2.893801 3.024057 2.963928 3.101535 2.733157 3.903969 3.843325 3.846621 4.145722 5.187488 16.516341 16.516048 16.577157 34.854509 57.404360 57.405669 57.396786 57.399560 57.391664 80.073851 80.073388 80.070530 80.069129 105.843113 561.911780 9.426348954688D+02 PT335.100S 2017-06-21T01:17:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N N N C C C C C H H H 0.062428 -0.205715 -0.340979 -0.263015 -0.039169 0.116647 0.035322 0.106118 0.019253 -0.237914 -0.229697 0.344589 0.359740 0.272391 0.00000 -14.02854 -10.06059 -10.03097 -10.01235 -10.00654 -9.98147 -9.20918 -7.03522 -7.02130 -7.02063 -0.99713 -0.96563 -0.95226 -0.86937 -0.84328 -0.79907 -0.73339 -0.63565 -0.63025 -0.61079 -0.58043 -0.53960 -0.49663 -0.46715 -0.45904 -0.44051 -0.42264 -0.40795 -0.37182 -0.37037 -0.32225 -0.29994 -0.28466 -0.27319 -0.27236 -0.25484 -0.23139 -0.22368 -0.09717 -0.06969 -0.05527 -0.03521 0.02431 0.03670 0.06384 0.07519 0.11093 0.12158 0.15264 0.15690 0.17082 0.20147 0.20666 0.21582 0.24384 0.25182 0.25837 0.27012 0.28516 0.31433 0.32248 0.32822 0.33602 0.34270 0.36204 0.39294 0.39749 0.40560 0.43861 0.45537 0.48590 0.49834 0.50689 0.53285 0.54343 0.56889 0.57050 0.59428 0.63989 0.65098 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22397 0.97511 1.00981 1.09897 0.90875 1.78526 1.79945 1.80210 0.22864 0.22740 0.22771 0.70016 0.88292 0.91114 0.63280 0.87978 0.96670 1.13255 0.85913 0.97830 0.86337 1.31049 1.04400 1.00919 0.43493 0.21479 0.36663 1.15918 0.83108 0.83596 0.72450 0.98343 1.01232 1.11842 0.12502 0.14126 0.43602 1.15911 0.83117 0.83114 0.70227 0.96841 1.00438 1.16136 0.03374 0.15960 0.43539 1.15983 0.83028 0.89213 0.75623 0.88510 1.12587 0.89373 -0.04873 0.27214 0.30229 1.15968 0.83042 0.88257 0.70723 1.06346 0.99271 0.89469 0.16959 -0.09830 0.29562 1.17423 0.81413 0.75472 0.34433 0.81945 0.92166 0.88752 -0.02600 -0.01710 0.23278 1.17425 0.81414 0.76612 0.28219 0.84223 0.90396 0.85612 -0.10273 0.14184 0.21163 1.17449 0.81410 0.78871 0.23616 0.85665 0.88028 0.76968 0.20095 0.06094 0.17671 1.17441 0.81423 0.77971 0.43303 0.96446 0.78808 0.81078 0.12443 0.10257 0.20540 1.17440 0.81441 0.76641 0.49536 0.80837 0.89284 0.82284 0.04620 0.16446 0.20556 0.48098 0.17113 0.47922 0.16317 0.50898 0.21622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N N N C C C C C H H H -0.004541 -0.213378 -0.367185 -0.286566 -0.068877 0.102338 0.094291 0.110237 0.041331 -0.197091 -0.190852 0.347883 0.357609 0.274801 0.00000 1.80887702e+00 1.27359386e+00 -1.43881740e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5977 3.2372 -0.0004 5.6230 -62.2310 -78.9678 -69.6365 -12.4225 0.0034 0.0016 8.0475 -8.6894 0.6419 -12.4225 0.0034 0.0016 137.1337 11.2193 -0.0060 20.3403 -17.6379 0.0127 20.2703 -11.1825 -0.0098 -0.0021 -1567.7342 -864.9221 -68.9631 58.2644 -0.0444 25.1322 0.0221 -0.0979 0.0126 -414.6703 -310.9172 -141.4317 0.0012 -0.0250 32.6696 0 -945.9396877 2.826E-9 3.919E-4 5.9830872,-6.4603307,0.4772435,-9.2358013,0.0025401,0.0011782 C01 [X(C5H3Cl1N4O1)] 1.808877 1.2735939 -0.0001439 @ -0.000245927 0.000079972 0.000004739 -0.000141628 0.001187460 -0.000067881 -0.000228131 -0.000077156 -0.000014548 0.000727345 -0.000062639 0.000001402 0.000141035 -0.000724375 0.000026638 -0.000283325 0.000002695 -0.000046537 -0.000126815 0.000419565 -0.000030106 -0.000257623 0.000311942 -0.000026668 0.000411198 -0.001690315 0.000174920 0.000067585 0.000452751 -0.000011044 0.000080708 0.000111923 -0.000015504 0.000061612 0.000111588 0.000002571 -0.000246907 -0.000082312 0.000000681 0.000040873 -0.000041099 0.000001339 167.53269999999998 AuxInfo=1/0/N:10,7,8,9,11,1,3,5,4,6,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.1/rA:14ClO1NNN2N2C3C3C3C3C3HHH/rB:;;;;;s3;s4s5s7;s2s6s7;s3s5;s1s4s6;s3;s4;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000094983 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H3ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.53269999999998 0 1 AuxInfo=1/0/N:10,7,8,9,11,1,3,5,4,6,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.1/rA:14ClO1NNN2N2C3C3C3C3C3HHH/rB:;;;;;s3;s4s5s7;s2s6s7;s3s5;s1s4s6;s3;s4;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3681.inp" -scrdir="/scratch/" chk=000094983-Freq.chk nprocshared=8 mem=31GB #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 000094983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 14 14 14 12 12 12 12 12 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 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 (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| 0.001688 0.000387 0.003854 0.001036 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -4.280504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.3517786818 124 288 124 43 43 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53269999999998 AuxInfo=1/0/N:10,7,8,9,11,1,3,5,4,6,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.1/rA:14ClO1NNN2N2C3C3C3C3C3HHH/rB:;;;;;s3;s4s5s7;s2s6s7;s3s5;s1s4s6;s3;s4;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.116804 0.000000 5.872109 3.123651 0.000000 2.685492 4.171615 3.537949 0.000000 5.182220 4.742540 2.281169 2.496874 0.000000 2.736714 2.382900 3.772180 2.404836 4.159210 0.000000 4.518608 2.418987 1.397863 2.419642 2.324763 2.400514 0.000000 3.990043 3.699049 2.212154 1.392329 1.386914 2.780774 1.408068 0.000000 4.111615 1.260963 2.607758 2.910967 3.713732 1.447727 1.457902 2.531218 0.000000 6.145626 4.421426 1.386334 3.522637 1.358940 4.559099 2.244833 2.156701 3.683277 0.000000 1.837075 3.552742 4.051455 1.389316 3.686767 1.294758 2.684415 2.352216 2.403062 4.454119 0.000000 6.657569 3.055308 1.020570 4.477595 3.264598 4.314611 2.148272 3.201015 2.960548 2.168800 4.820552 0.000000 2.761025 5.193028 4.328843 1.022269 2.791473 3.317296 3.357812 2.117104 3.932702 4.034126 2.124214 5.315240 0.000000 7.198680 5.304972 2.181322 4.545121 2.166139 5.635545 3.286087 3.211748 4.690951 1.086793 5.533106 2.612954 4.953816 0.000000 C5H3ClN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53269999999998 AuxInfo=1/0/N:10,7,8,9,11,1,3,5,4,6,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.1/rA:14ClO1NNN2N2C3C3C3C3C3HHH/rB:;;;;;s3;s4s5s7;s2s6s7;s3s5;s1s4s6;s3;s4;s10;/rC:;;;;;;;;;;;;;; 1.7863206 0.7129228 0.5095577 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= 2926 NPrTT= 15117 LenC2= 2707 LenP2D= 9800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -945.727718336584 -944.744008286434 0.983710050150 -945.513756733181 -0.769748446747 -945.924716862891 -0.410960129710 -945.926365316783 -0.001648453892 -945.938556233322 -0.012190916539 -945.939377995789 -0.000821762467 -945.939687680523 -0.000309684734 -945.939731721373 -0.000044040850 -945.939737824349 -0.000006102977 -945.939738770104 -0.000000945755 -945.939693719086 0.000045051018 -945.939693875654 -0.000000156569 -945.939693778263 0.000000097391 -945.939693895425 -0.000000117162 -945.939693903213 -0.000000007788 -945.939693903762 -0.000000000550 -945.939693903804 -0.000000000042 -945.939693903818 -0.000000000014 -945.939693903818 0.000000000000 -945.939693904 20 9.426347024749e+02 -3.521995896006e+03 9.860697209459e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078267. IVT= 66642 IEndB= 66642 NGot= 4160749568 MDV= 4130647802 LenX= 4130647802 LenY= 4130631985 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31050042. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.74D-15 2.22D-09 XBig12= 3.73D+02 1.59D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.74D-15 2.22D-09 XBig12= 1.29D+02 2.22D+00. 42 vectors produced by pass 2 Test12= 7.74D-15 2.22D-09 XBig12= 7.81D-01 1.29D-01. 42 vectors produced by pass 3 Test12= 7.74D-15 2.22D-09 XBig12= 1.27D-03 4.24D-03. 40 vectors produced by pass 4 Test12= 7.74D-15 2.22D-09 XBig12= 4.52D-07 8.56D-05. 13 vectors produced by pass 5 Test12= 7.74D-15 2.22D-09 XBig12= 5.06D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 7.74D-15 2.22D-09 XBig12= 2.08D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 223 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.950 -3.738 105.787 -0.014 0.001 35.694 242.753 -29.488 291.436 -0.033 0.019 51.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT263.600S 2017-06-21T01:17:55.000+02:00 -100.73041 -18.75726 -14.10170 -14.10048 -14.03883 -14.02854 -10.06060 -10.03098 -10.01235 -10.00654 -9.98148 -9.20920 -7.03523 -7.02131 -7.02064 -0.99713 -0.96563 -0.95226 -0.86937 -0.84328 -0.79907 -0.73339 -0.63565 -0.63025 -0.61079 -0.58043 -0.53960 -0.49663 -0.46716 -0.45904 -0.44051 -0.42264 -0.40795 -0.37183 -0.37037 -0.32225 -0.29994 -0.28466 -0.27319 -0.27237 -0.25485 -0.23139 -0.22368 -0.09717 -0.06969 -0.05527 -0.03521 0.02431 0.03670 0.06384 0.07519 0.11093 0.12157 0.15263 0.15689 0.17081 0.20149 0.20666 0.21581 0.24382 0.25184 0.25840 0.27012 0.28514 0.31430 0.32246 0.32821 0.33607 0.34270 0.36204 0.39295 0.39747 0.40560 0.43862 0.45536 0.48588 0.49834 0.50689 0.53285 0.54342 0.56890 0.57052 0.59429 0.63994 0.65098 0.68223 0.68367 0.69404 0.70754 0.74612 0.77641 0.77977 0.78873 0.79516 0.80051 0.84553 0.87200 0.88751 0.97527 1.01894 1.02635 1.07407 1.12964 1.14188 1.32747 1.35519 1.36232 1.44054 1.69451 5.84984 5.87258 5.88178 8.77418 22.29396 22.36904 22.44769 22.52249 22.62578 31.41087 31.42228 31.48124 31.50409 41.54665 217.67445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N N N C C C C C H H H -0.004571 -0.213373 -0.367177 -0.286492 -0.068896 0.102326 0.094246 0.110215 0.041392 -0.197061 -0.190904 0.347886 0.357609 0.274800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N N N N C C C C C -0.004571 -0.213373 -0.019291 0.071117 -0.068896 0.102326 0.094246 0.110215 0.041392 0.077739 -0.190904 0.00000 -1.49288406e+00 -1.63256063e+00 -1.43928583e-04 1.32950233e+02 -3.73829318e+00 1.05786563e+02 -1.40880360e-02 1.18959226e-03 3.56936011e+01 -3.0458 -0.0018 -0.0009 0.0011 1.4842 11.9538 97.6553 152.9283 211.0094 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 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 97.6416 152.9275 211.0085 219.8029 289.9117 329.6317 337.5346 476.9810 539.0928 604.5237 607.7787 633.1080 644.2239 672.9058 702.8342 744.3368 771.0518 821.9351 876.5060 917.9247 974.8052 1081.8635 1123.3084 1169.0761 1245.2551 1308.5210 1334.4567 1385.2822 1417.0142 1520.0279 1524.7753 1599.1682 1630.4400 3253.3769 3549.7755 3583.2062 6.8172 10.6295 8.8427 12.3701 8.5918 5.7900 16.2787 10.6454 8.3150 1.6896 4.4587 2.8731 9.6264 5.2943 1.2171 8.3788 8.0731 1.4738 10.4932 8.3675 5.7319 1.7519 3.3396 2.6365 2.6752 4.1516 3.4565 3.1079 2.4997 3.3842 11.4156 10.6503 11.3646 1.0996 1.0797 1.0827 0.0383 0.1465 0.2320 0.3521 0.4255 0.3707 1.0927 1.4270 1.4238 0.3638 0.9704 0.6785 2.3539 1.4124 0.3542 2.7351 2.8278 0.5866 4.7497 4.1539 3.2091 1.2081 2.4828 2.1231 2.4441 4.1882 3.6266 3.5140 2.9573 4.6069 15.6373 16.0472 17.7998 6.8575 8.0163 8.1906 1.3296 0.9580 2.6824 1.1310 10.9224 21.4513 27.8581 3.2025 9.9290 74.1277 23.8160 7.1370 1.2038 28.8057 135.4700 14.5360 0.0365 16.4480 84.6766 3.4648 2.7008 15.4133 80.9232 127.4214 22.4824 29.4353 31.9269 44.4700 143.6956 169.0826 76.8758 346.3947 411.7782 1.8216 100.9023 97.6732 17 8 7 7 7 7 6 6 6 6 6 1 1 1 0.00 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