Gaussian 09 GINC-KIMIK2025 CBGUSER 000241181 EM64L-G09RevD.01 19-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 149.53730000000002 0 1 AuxInfo=1/0/N:7,9,8,5,6,10,1,2,4,3/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClNN2N2C3C3CC3CC3HHHHHHHH/rB:;;;;s2s3s5;s5;s4s5;s2;s1s3s4;s2;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12415.inp" -scrdir="/scratch/" chk=000241181.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 000241181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 5 7 7 7 8 9 9 9 10 6 9 11 6 10 8 10 6 7 8 12 13 14 15 16 17 18 1.7203 1.3824 1.4779 1.0138 1.3821 1.3627 1.3684 1.3609 1.4396 1.4883 1.3952 1.1005 1.1003 1.0993 1.0981 1.1099 1.1042 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 8 6 6 7 2 2 3 5 5 5 12 12 13 4 4 5 2 2 2 16 16 17 1 1 3 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 9 11 11 10 10 7 8 8 3 5 5 12 13 14 13 14 14 5 15 15 16 17 18 17 18 18 3 4 4 121.2322 118.9094 116.3792 116.5453 115.8578 121.8415 116.8383 121.3184 117.6702 121.5205 120.745 111.5291 112.0495 111.8053 106.3581 108.3884 106.4034 123.24 115.1241 121.6359 110.4717 112.1875 109.5612 106.7743 108.2105 109.5264 116.1447 117.0935 126.7605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 6 11 11 11 10 10 6 6 10 10 8 8 7 7 8 8 6 6 6 8 8 8 6 6 7 7 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 6 6 10 10 8 8 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 3 5 3 5 16 17 18 16 17 18 2 5 1 4 5 15 1 3 2 3 2 3 12 13 14 12 13 14 4 15 4 15 -8.1753 174.7194 -166.3717 16.523 44.6801 -74.3289 163.8012 -156.6002 84.3907 -37.4792 -175.7406 1.3883 179.4246 -1.0104 0.1543 -179.8055 179.7984 0.237 -3.5515 179.4315 175.9603 -1.0567 60.1957 179.3025 -61.3434 -119.2944 -0.1877 119.1665 0.2533 -179.7896 179.7678 -0.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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= 3240 NPrTT= 16164 LenC2= 3060 LenP2D= 10763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00736 0.00919 0.01456 0.01698 0.01810 0.02067 0.02135 0.02195 0.02595 0.06444 0.07163 0.07229 0.07335 0.07471 0.14627 0.15905 0.15984 0.16001 0.16023 0.16032 0.16110 0.16423 0.17166 0.22075 0.23598 0.24996 0.25020 0.25087 0.25366 0.28084 0.32727 0.33224 0.33590 0.33631 0.33729 0.33863 0.33924 0.35167 0.35651 0.39568 0.44425 0.45562 0.47520 0.48556 0.51068 0.51224 0.53066 RFO step: Lambda=-2.86944335D-07. 1 2 3 0.00149156 0.00000475 0.00000000 0.00000961 0.00000895 0.00000895 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.44684 2.59966 2.77668 1.92501 2.59846 2.54315 2.60566 2.54309 2.72778 2.85561 2.65095 2.09430 2.08432 2.09495 2.07135 2.08064 2.09156 2.08421 2.14882 2.05917 2.07229 2.02710 1.99021 2.12631 2.01637 2.14050 2.04795 2.12022 2.11500 1.94992 1.93379 1.95265 1.87303 1.87966 1.87087 2.16709 2.01454 2.10155 1.91077 1.95123 1.90651 1.87648 1.91281 1.90567 2.01123 2.02139 2.25056 -0.02126 3.12556 -3.07992 0.06690 0.66275 -1.41470 2.75736 -2.56237 1.64337 -0.46776 -3.12977 0.00661 3.13404 -0.01110 0.00057 3.14155 -3.13767 0.00749 -0.00293 -3.13909 3.13609 -0.00007 1.05202 3.13958 -1.05698 -2.08681 0.00074 2.08737 -0.00373 3.13850 3.13527 -0.00569 -0.00005 0.00001 0.00000 0.00004 -0.00005 0.00009 0.00001 0.00004 0.00000 0.00011 0.00008 0.00004 0.00001 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00003 0.00000 0.00001 -0.00008 0.00007 -0.00004 -0.00002 0.00006 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00005 0.00000 -0.00006 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00007 -0.00002 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 0.00004 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00092 -0.00017 0.00010 -0.00009 0.00016 0.00018 -0.00004 0.00013 -0.00010 -0.00020 -0.00015 -0.00001 0.00002 -0.00014 -0.00002 0.00009 -0.00006 0.00000 0.00008 0.00040 -0.00017 -0.00006 0.00008 -0.00012 0.00027 -0.00014 -0.00007 0.00017 -0.00010 0.00027 0.00020 -0.00006 -0.00049 0.00013 -0.00009 -0.00014 -0.00017 0.00031 0.00022 -0.00010 0.00016 -0.00008 -0.00020 -0.00001 -0.00002 0.00009 -0.00003 0.00008 0.00016 -0.00265 -0.00257 -0.00047 -0.00045 -0.00048 0.00232 0.00234 0.00231 0.00023 0.00015 0.00020 0.00027 0.00018 0.00017 -0.00036 -0.00043 -0.00068 -0.00060 -0.00043 -0.00035 0.00057 0.00027 0.00026 0.00030 0.00000 -0.00001 0.00018 0.00019 0.00043 0.00044 -0.00028 -0.00003 -0.00013 0.00010 -0.00009 0.00013 0.00009 0.00003 0.00001 0.00040 0.00018 0.00019 0.00007 0.00021 0.00000 -0.00013 0.00001 0.00001 0.00014 -0.00023 0.00036 0.00012 0.00001 0.00009 -0.00049 0.00040 -0.00017 -0.00015 0.00031 0.00016 -0.00026 -0.00008 0.00016 -0.00022 0.00026 0.00033 0.00014 -0.00046 0.00013 -0.00024 -0.00034 0.00015 0.00032 0.00001 0.00016 0.00011 -0.00027 0.00024 0.00151 -0.00359 -0.00231 0.00261 0.00249 0.00287 0.00643 0.00632 0.00669 0.00057 -0.00071 -0.00011 0.00050 0.00008 -0.00053 0.00043 -0.00018 -0.00075 0.00058 -0.00070 0.00063 0.00050 0.00063 0.00072 0.00044 0.00057 0.00067 -0.00030 0.00034 -0.00025 0.00039 -0.00120 -0.00020 -0.00003 0.00002 0.00007 0.00031 0.00005 0.00015 -0.00008 0.00021 0.00003 0.00018 0.00009 0.00007 -0.00002 -0.00004 -0.00005 0.00000 0.00017 0.00012 0.00015 0.00006 0.00010 -0.00003 -0.00022 0.00025 -0.00024 0.00003 0.00021 0.00042 -0.00006 -0.00015 -0.00033 -0.00008 0.00017 0.00018 -0.00003 -0.00015 0.00035 -0.00034 -0.00018 0.00006 0.00012 0.00000 0.00013 0.00019 -0.00032 0.00033 0.00168 -0.00624 -0.00489 0.00214 0.00204 0.00239 0.00875 0.00866 0.00900 0.00080 -0.00055 0.00009 0.00077 0.00025 -0.00036 0.00007 -0.00061 -0.00143 -0.00002 -0.00113 0.00028 0.00107 0.00089 0.00098 0.00075 0.00057 0.00066 -0.00013 0.00052 0.00018 0.00082 3.44563 2.59946 2.77664 1.92503 2.59853 2.54346 2.60571 2.54324 2.72769 2.85581 2.65099 2.09447 2.08441 2.09502 2.07133 2.08061 2.09151 2.08421 2.14899 2.05930 2.07244 2.02716 1.99030 2.12628 2.01615 2.14076 2.04771 2.12025 2.11521 1.95035 1.93374 1.95251 1.87270 1.87958 1.87104 2.16727 2.01451 2.10140 1.91112 1.95089 1.90632 1.87654 1.91293 1.90567 2.01136 2.02158 2.25024 -0.02094 3.12724 -3.08616 0.06202 0.66488 -1.41265 2.75975 -2.55362 1.65203 -0.45876 -3.12897 0.00605 3.13413 -0.01033 0.00083 3.14119 -3.13760 0.00688 -0.00436 -3.13911 3.13496 0.00021 1.05309 3.14047 -1.05600 -2.08607 0.00131 2.08803 -0.00386 3.13902 3.13544 -0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000034 0.008590 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005455e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 4 4 5 5 5 7 7 7 8 9 9 9 10 6 9 11 6 10 8 10 6 7 8 12 13 14 15 16 17 18 1.824 1.3757 1.4694 1.0187 1.375 1.3458 1.3789 1.3457 1.4435 1.5111 1.4028 1.1083 1.103 1.1086 1.0961 1.101 1.1068 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 6 6 9 6 8 6 6 7 2 2 3 5 5 5 12 12 13 4 4 5 2 2 2 16 16 17 1 1 3 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 9 11 11 10 10 7 8 8 3 5 5 12 13 14 13 14 14 5 15 15 16 17 18 17 18 18 3 4 4 123.1183 117.9819 118.7336 116.1445 114.0304 121.8285 115.5297 122.6417 117.3389 121.4799 121.1805 111.7224 110.7981 111.8789 107.3167 107.6967 107.1928 124.1651 115.4248 120.4102 109.479 111.797 109.2348 107.5144 109.5957 109.187 115.2351 115.8173 128.9473 -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 = 0.0001|-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 = 0.0|-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 = -0.0001 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 9 9 11 11 6 6 6 11 11 11 10 10 6 6 10 10 8 8 7 7 8 8 6 6 6 8 8 8 6 6 7 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 6 6 10 10 8 8 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 3 5 3 5 16 17 18 16 17 18 2 5 1 4 5 15 1 3 2 3 2 3 12 13 14 12 13 14 4 15 4 -1.2182 179.0815 -176.4664 3.8334 37.9726 -81.0561 157.9851 -146.8131 94.1582 -26.8006 -179.3227 0.3785 179.5674 -0.6359 0.0328 179.9978 -179.7751 0.4292 -0.1679 -179.8566 179.6848 -0.004 60.2765 179.8845 -60.5604 -119.5657 0.0423 119.5974 -0.2137 179.8228 179.6376 -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 = 0.0|-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 0 149.53730000000002 AuxInfo=1/0/N:7,9,8,5,6,10,1,2,4,3/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClNN2N2C3C3CC3CC3HHHHHHHH/rB:;;;;s2s3s5;s5;s4s5;s2;s1s3s4;s2;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.985187 0.000000 2.623431 2.365577 0.000000 2.635128 4.179091 2.434892 0.000000 4.447601 2.462589 2.452965 2.431487 0.000000 3.902718 1.382417 1.382135 2.798741 1.439583 0.000000 5.935835 2.949732 3.821786 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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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97457 1.00960 1.09737 0.89578 1.79015 1.79696 1.80149 0.22757 0.22710 0.22753 0.77125 0.85742 0.90606 0.65873 0.79510 0.94550 1.15912 0.83120 0.82044 0.72827 0.96790 0.95687 1.18699 0.14285 0.10582 0.47729 1.15970 0.83038 0.88059 0.73138 0.90139 1.14610 0.89420 -0.13129 0.29800 0.30912 1.15975 0.83036 0.88812 0.72144 1.11980 0.94033 0.87090 0.21945 -0.08592 0.29412 1.17428 0.81410 0.75287 0.32610 0.92199 0.88810 0.81423 -0.09079 -0.15201 0.23354 1.17441 0.81406 0.77395 0.30800 0.84547 0.91661 0.78363 -0.05713 0.08795 0.19131 1.17415 0.81432 0.72147 0.73719 0.90512 0.91937 0.92886 0.19223 0.22596 0.20926 1.17443 0.81407 0.76894 0.50405 0.88721 0.94777 0.75010 0.14623 0.17431 0.21959 1.17425 0.81443 0.73404 0.69470 0.96495 0.75756 0.96068 0.20804 0.08020 0.22535 1.17435 0.81434 0.77714 0.48406 0.85804 0.88174 0.82321 0.11340 0.19394 0.23165 0.49986 0.18230 0.50902 0.25299 0.50973 0.24623 0.51064 0.26066 0.51499 0.23367 0.50265 0.22351 0.51083 0.25144 0.51299 0.27239 -6.3133 1.0693 -0.5589 6.4276 -64.5773 -61.2466 -67.0718 0.5852 1.0127 0.0589 -0.2788 3.0520 -2.7732 0.5852 1.0127 0.0589 -87.3003 38.4195 -6.4182 -27.4064 -3.1772 -5.3801 -12.4628 7.7610 -1.4789 -0.6961 -1443.0272 -868.0481 -83.3394 70.2401 -18.0601 100.0765 3.2427 -19.0661 6.9414 -387.1438 -262.6316 -173.0780 0.4929 -7.7051 23.5483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:7,9,8,5,6,10,1,2,4,3/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClNN2N2C3C3CC3CC3HHHHHHHH/rB:;;;;s2s3s5;s5;s4s5;s2;s1s3s4;s2;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.033187 0.000000 2.689064 2.349618 0.000000 2.697395 4.178612 2.428793 0.000000 4.539489 2.459683 2.455531 2.457984 0.000000 3.970894 1.375678 1.375046 2.803936 1.443477 0.000000 6.050588 2.960862 3.843083 3.844178 1.511123 2.582214 0.000000 3.964343 3.688116 2.761424 1.378857 1.402824 2.407687 2.556995 0.000000 5.217621 1.469354 2.810117 5.099813 3.828537 2.502061 4.427968 4.908412 0.000000 1.823987 3.558696 1.345777 1.345743 2.715530 2.309257 4.226640 2.285507 4.155752 0.000000 5.952355 1.018672 3.266573 4.767105 2.629338 2.060389 2.560698 4.007641 2.153095 4.364801 0.000000 6.537831 2.973061 4.212852 4.496837 2.179764 2.916866 1.108255 3.290441 4.361621 4.747557 2.423630 0.000000 6.524936 4.042633 4.619501 4.042103 2.164182 3.491909 1.102976 2.663660 5.511878 4.731149 3.658762 1.781144 0.000000 6.548788 2.980877 4.218124 4.502203 2.181977 2.921316 1.108601 3.292619 4.360815 4.755432 2.389279 1.790018 1.780005 0.000000 4.795098 4.615327 3.856437 2.097725 2.173947 3.421697 2.791974 1.096109 5.916684 3.266807 4.774576 3.560724 2.438843 3.559653 0.000000 4.593780 2.109553 2.523080 4.902050 4.094783 2.686604 4.944098 4.961681 1.101028 3.802678 2.972968 4.855693 5.977928 5.080303 6.021291 0.000000 5.305569 2.142839 3.113291 5.397003 4.301054 2.990436 4.943527 5.299109 1.106804 4.400278 2.757576 5.067296 6.002354 4.692003 6.311984 1.780662 0.000000 6.252127 2.107887 3.840385 6.061919 4.549405 3.363836 4.867903 5.744546 1.102916 5.177710 2.369676 4.588693 5.967978 4.740601 6.696449 1.800895 1.801060 0.000000 1.6661967 0.8280302 0.5570767 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= 122 122 122 122 122 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 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= 3240 NPrTT= 16164 LenC2= 3051 LenP2D= 10736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.68D-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= 121 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -856.948793672879 -856.955757265318 -0.006963592439 -857.113592216231 -0.157834950912 -857.117594007165 -0.004001790934 -857.134788474811 -0.017194467647 -857.137608852413 -0.002820377602 -857.137727912326 -0.000119059913 -857.137742180372 -0.000014268046 -857.137743607898 -0.000001427525 -857.137879208935 -0.000135601037 -857.137879211953 -0.000000003018 -857.137879270836 -0.000000058883 -857.137879434714 -0.000000163878 -857.137879439390 -0.000000004676 -857.137879439534 -0.000000000144 -857.137879439563 -0.000000000029 -857.137879439576 -0.000000000013 -857.137879440 17 8.541659629706e+02 -3.182213314454e+03 8.886342075940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31079017. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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. -2.48384790e+00 4.20679847e-01 -2.19898165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.032546312 -0.023053030 0.001067088 0.007489627 -0.011932300 -0.004935516 -0.001459505 0.004085294 0.000657851 0.009485601 -0.008223553 0.000827360 -0.000357605 -0.001482686 -0.000557974 0.007990361 -0.000433401 0.004036710 -0.007555050 0.007356420 0.001458836 0.005754692 -0.003804865 -0.000733477 0.004349078 -0.002212305 0.006550480 -0.041283534 0.029799735 -0.002325120 -0.002901480 0.005879509 0.000937346 -0.004504247 -0.001488178 0.002854326 0.002538133 0.001435744 -0.000261103 -0.004904203 -0.001309083 -0.004084436 -0.002108021 -0.001090632 0.000004624 -0.002785253 0.005332896 -0.002886433 -0.000096020 -0.000019871 -0.002230091 -0.002198885 0.001160304 -0.000380471 0.041283534 0.009706931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.143731282488 -857.143739781666 -0.000008499179 -857.143739127969 0.000000653697 -857.143740033329 -0.000000905360 -857.143740044749 -0.000000011419 -857.143740050543 -0.000000005794 -857.143740050831 -0.000000000288 -857.143740050849 -0.000000000018 -857.143740050844 0.000000000005 -857.143740051 9 8.540037495944e+02 -3.173549552874e+03 8.844010623047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078629. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688935 -14.045552 -14.011938 -14.006245 -10.011727 -10.002204 -9.953354 -9.938083 -9.937991 -9.922325 -9.168011 -6.993884 -6.980530 -6.979142 -0.932226 -0.880934 -0.815649 -0.770602 -0.734261 -0.662573 -0.644282 -0.591956 -0.576527 -0.505714 -0.489152 -0.437587 -0.423484 -0.408447 -0.397531 -0.395758 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80.071324 80.071608 561.920577 8.540037495944D+02 PT492.200S 2018-01-19T16:02:11.000+01:00 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 C C C C C C H H H H H H H H 0.049971 -0.376759 -0.019571 0.041645 0.317588 0.161740 -0.827912 -0.386715 -0.614217 -0.351877 0.317844 0.237987 0.244047 0.228703 0.251338 0.273840 0.237730 0.214618 0.00000 -10.00220 -9.95335 -9.93808 -9.93799 -9.92233 -9.16801 -6.99388 -6.98053 -6.97914 -0.93223 -0.88093 -0.81565 -0.77060 -0.73426 -0.66257 -0.64428 -0.59196 -0.57653 -0.50571 -0.48915 -0.43759 -0.42348 -0.40845 -0.39753 -0.39576 -0.37981 -0.37450 -0.36675 -0.35715 -0.31385 -0.28577 -0.25948 -0.25603 -0.24215 -0.20812 -0.20607 -0.06663 -0.05296 -0.00117 0.03198 0.06905 0.08364 0.09263 0.10708 0.11794 0.14037 0.14878 0.15175 0.15719 0.17302 0.18545 0.20555 0.21203 0.22735 0.23569 0.23658 0.26778 0.27741 0.28221 0.30302 0.30989 0.31973 0.33129 0.35515 0.35767 0.37119 0.37282 0.39404 0.42728 0.44393 0.46363 0.47376 0.50415 0.54260 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0.31132 0.12158 -0.18106 0.00880 -0.00428 0.00695 -0.03935 -0.00934 0.01628 -0.13891 -0.03796 0.00520 -0.02101 0.04124 0.01119 0.01583 -0.00790 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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97480 1.01005 1.09492 0.90725 1.78944 1.79624 1.80162 0.22822 0.22769 0.22791 0.75470 0.84177 0.90316 0.69984 0.82401 0.96937 1.15909 0.83124 0.81764 0.71933 0.96904 0.96119 1.19112 0.14878 0.10698 0.48125 1.15966 0.83040 0.88008 0.72055 0.90715 1.14808 0.90190 -0.14836 0.28897 0.30586 1.15977 0.83033 0.89076 0.72713 1.10790 0.94316 0.87641 0.21086 -0.09499 0.29314 1.17430 0.81412 0.75134 0.34454 0.91441 0.88224 0.81389 -0.09038 -0.14193 0.23661 1.17441 0.81406 0.77514 0.29614 0.84722 0.91807 0.78406 -0.05909 0.08873 0.18876 1.17418 0.81434 0.72024 0.74640 0.89478 0.91578 0.92426 0.19149 0.22828 0.20718 1.17444 0.81408 0.76906 0.50665 0.88206 0.94822 0.74764 0.14126 0.17470 0.22248 1.17425 0.81443 0.73496 0.69267 0.96659 0.75671 0.96408 0.19931 0.07646 0.22628 1.17440 0.81434 0.76958 0.51925 0.84185 0.87245 0.81321 0.11715 0.19151 0.22462 0.49689 0.17681 0.50634 0.25995 0.50831 0.24730 0.50665 0.26352 0.51568 0.23390 0.50579 0.21964 0.50968 0.24961 0.51209 0.27625 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 C C C C C C H H H H H H H H -0.018848 -0.385676 0.005708 0.055552 0.300859 0.172489 -0.816933 -0.380604 -0.605754 -0.338374 0.326305 0.233717 0.244382 0.229823 0.250420 0.274570 0.240710 0.211655 0.00000 -2.76162522e+00 5.41590987e-01 -1.16222989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0194 1.3766 -0.2954 7.1592 -65.7447 -61.3982 -67.2153 1.5602 0.1593 -0.0300 -0.9587 3.3879 -2.4292 1.5602 0.1593 -0.0300 -98.1448 41.3887 -5.3526 -29.9911 0.4711 -3.3714 -14.1428 8.3637 -1.5813 -0.2363 -1492.8956 -879.5857 -83.8621 89.6757 -28.9216 113.9595 3.6934 -25.0585 5.8645 -397.6027 -269.5388 -175.0813 -0.4184 -8.6998 28.5986 0 -857.1437401 8.043E-9 6.15E-5 -0.7127348,2.518799,-1.8060642,1.1599511,0.1184031,-0.022312 C01 [X(C6H8Cl1N3)] -2.7616252 0.541591 -0.116223 @ -0.000038422 0.000037238 -0.000007148 -0.000004503 -0.000076096 -0.000051309 -0.000167405 0.000015777 0.000046807 -0.000017478 0.000059497 0.000009884 -0.000066279 0.000030566 0.000043896 0.000131124 0.000008076 -0.000181560 -0.000054305 0.000069946 0.000029446 0.000120573 -0.000078216 -0.000041373 0.000051480 -0.000042008 0.000066139 0.000177753 -0.000081841 0.000030714 -0.000019169 0.000051605 0.000091685 -0.000041904 -0.000011861 0.000020111 0.000023204 0.000003775 -0.000001143 -0.000040252 -0.000025746 -0.000029112 -0.000030752 0.000005682 0.000017003 -0.000029708 0.000009441 -0.000010441 0.000024789 0.000008171 -0.000004524 -0.000018748 0.000015993 -0.000029077 149.53730000000002 AuxInfo=1/0/N:7,9,8,5,6,10,1,2,4,3/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClNN2N2C3C3CC3CC3HHHHHHHH/rB:;;;;s2s3s5;s5;s4s5;s2;s1s3s4;s2;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241181 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.53730000000002 0 1 AuxInfo=1/0/N:7,9,8,5,6,10,1,2,4,3/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClNN2N2C3C3CC3CC3HHHHHHHH/rB:;;;;s2s3s5;s5;s4s5;s2;s1s3s4;s2;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12859.inp" -scrdir="/scratch/" chk=000241181-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 000241181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000194 0.000071 0.169830 0.040468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.976306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.0010200383 124 284 124 41 41 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 0 149.53730000000002 AuxInfo=1/0/N:7,9,8,5,6,10,1,2,4,3/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClNN2N2C3C3CC3CC3HHHHHHHH/rB:;;;;s2s3s5;s5;s4s5;s2;s1s3s4;s2;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.033187 0.000000 2.689064 2.349617 0.000000 2.697395 4.178612 2.428793 0.000000 4.539489 2.459683 2.455529 2.457984 0.000000 3.970894 1.375679 1.375046 2.803936 1.443476 0.000000 6.050587 2.960862 3.843082 3.844178 1.511123 2.582214 0.000000 3.964343 3.688116 2.761423 1.378858 1.402824 2.407686 2.556994 0.000000 5.217621 1.469354 2.810117 5.099813 3.828537 2.502062 4.427969 4.908412 0.000000 1.823986 3.558697 1.345777 1.345743 2.715530 2.309257 4.226640 2.285507 4.155752 0.000000 5.952355 1.018672 3.266573 4.767105 2.629338 2.060389 2.560698 4.007640 2.153096 4.364801 0.000000 6.537831 2.973061 4.212851 4.496838 2.179764 2.916865 1.108254 3.290440 4.361621 4.747558 2.423630 0.000000 6.524936 4.042633 4.619500 4.042103 2.164183 3.491909 1.102976 2.663660 5.511879 4.731150 3.658762 1.781144 0.000000 6.548788 2.980876 4.218124 4.502203 2.181978 2.921316 1.108602 3.292618 4.360815 4.755432 2.389279 1.790019 1.780005 0.000000 4.795098 4.615327 3.856436 2.097725 2.173947 3.421697 2.791974 1.096109 5.916684 3.266807 4.774576 3.560724 2.438843 3.559653 0.000000 4.593780 2.109553 2.523080 4.902050 4.094782 2.686604 4.944099 4.961681 1.101028 3.802678 2.972968 4.855692 5.977928 5.080302 6.021291 0.000000 5.305568 2.142838 3.113290 5.397003 4.301053 2.990435 4.943527 5.299108 1.106804 4.400277 2.757575 5.067296 6.002354 4.692002 6.311983 1.780662 0.000000 6.252127 2.107886 3.840385 6.061919 4.549405 3.363836 4.867903 5.744546 1.102916 5.177710 2.369677 4.588693 5.967978 4.740601 6.696448 1.800895 1.801060 0.000000 C6H8ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:7,9,8,5,6,10,1,2,4,3/CRV:3.3,4.3,5.3,6.3,9.2,10.2/rA:18ClNN2N2C3C3CC3CC3HHHHHHHH/rB:;;;;s2s3s5;s5;s4s5;s2;s1s3s4;s2;s7;s7;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.6661969 0.8280302 0.5570768 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= 3240 NPrTT= 16164 LenC2= 3051 LenP2D= 10736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.68D-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= 121 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -856.968471572565 -856.969203944892 -0.000732372327 -857.117898054711 -0.148694109820 -857.120512969883 -0.002614915172 -857.140462451670 -0.019949481788 -857.143555203630 -0.003092751959 -857.143706976106 -0.000151772477 -857.143722844475 -0.000015868368 -857.143724700229 -0.000001855755 -857.143733089825 -0.000008389596 -857.143733155724 -0.000000065899 -857.143733126444 0.000000029280 -857.143733281252 -0.000000154808 -857.143733287128 -0.000000005876 -857.143733287512 -0.000000000384 -857.143733287571 -0.000000000059 -857.143733287583 -0.000000000012 -857.143733287581 0.000000000003 -857.143733288 18 8.540038300243e+02 -3.173549904844e+03 8.844013214934e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078833. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31069820. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 2.74D+02 8.06D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 8.05D+01 1.35D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 6.29D-01 1.23D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 6.03D-04 3.51D-03. 37 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 9.67D-08 3.14D-05. 5 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 5.43D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 9.74D-16 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.184 -1.615 107.298 -0.173 0.677 47.225 256.036 -17.760 206.666 -0.328 0.804 71.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.900S 2018-01-19T16:04:23.000+01:00 -100.68894 -14.04553 -14.01193 -14.00624 -10.01172 -10.00219 -9.95335 -9.93808 -9.93799 -9.92233 -9.16801 -6.99388 -6.98054 -6.97915 -0.93222 -0.88093 -0.81564 -0.77060 -0.73426 -0.66257 -0.64428 -0.59195 -0.57653 -0.50571 -0.48915 -0.43758 -0.42348 -0.40845 -0.39753 -0.39576 -0.37981 -0.37450 -0.36674 -0.35715 -0.31384 -0.28577 -0.25948 -0.25603 -0.24215 -0.20812 -0.20606 -0.06663 -0.05295 -0.00116 0.03198 0.06904 0.08364 0.09262 0.10710 0.11794 0.14039 0.14879 0.15174 0.15718 0.17304 0.18545 0.20556 0.21204 0.22736 0.23573 0.23660 0.26781 0.27738 0.28215 0.30304 0.30988 0.31977 0.33127 0.35519 0.35773 0.37118 0.37285 0.39407 0.42731 0.44397 0.46370 0.47375 0.50417 0.54262 0.55778 0.56284 0.57299 0.58712 0.65468 0.66530 0.68511 0.69406 0.71008 0.71889 0.74298 0.79576 0.81087 0.83704 0.88525 0.88744 0.91963 0.96625 1.01557 1.04001 1.04694 1.06922 1.07800 1.10798 1.12561 1.17619 1.23917 1.28286 1.34741 1.43622 1.49738 5.88946 5.91300 5.92090 8.82248 22.32753 22.42937 22.53236 22.55956 22.59956 22.68715 31.46882 31.50776 31.54237 217.72378 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 C C C C C C H H H H H H H H -0.018767 -0.385804 0.005713 0.055645 0.300934 0.172725 -0.816953 -0.380725 -0.605789 -0.338648 0.326299 0.233746 0.244401 0.229847 0.250438 0.274559 0.240713 0.211668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N C C C C C C -0.018767 -0.059505 0.005713 0.055645 0.300934 0.172725 -0.108960 -0.130287 0.121151 -0.338648 0.00000 -2.80800460e+00 2.19437748e-01 1.70416590e-02 1.33184162e+02 -1.61540307e+00 1.07297535e+02 -1.73036491e-01 6.76889113e-01 4.72253562e+01 -57.7458 -6.4884 -3.1989 -0.0027 -0.0025 -0.0006 4.2579 88.3715 131.3070 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 -57.6940 88.3619 131.3045 167.2553 177.4688 207.5449 250.5997 316.3870 341.6364 373.3692 441.2969 459.5454 500.3231 552.0289 640.1804 657.6565 752.8226 764.4956 882.3172 916.7986 989.4715 1045.5026 1056.1660 1091.9060 1119.9456 1150.4526 1192.1670 1261.6659 1332.8727 1348.9600 1392.4111 1412.0118 1423.5234 1454.6197 1465.4514 1471.5399 1477.1413 1498.8214 1561.0190 1577.7224 2958.6897 2983.4926 3030.1430 3073.5718 3085.1460 3119.0721 3135.2386 3591.2526 1.0378 4.6553 3.4284 3.6413 1.1155 4.1183 3.3126 4.2199 4.6581 10.7224 3.1748 1.2090 5.1469 4.1192 7.0727 9.8191 5.8390 7.4414 5.1374 1.3650 1.5451 1.5068 5.5821 2.3404 1.3046 2.8005 3.2491 3.6448 1.8935 5.3551 1.4394 1.3533 1.6641 1.1234 1.7489 1.0491 1.1918 1.2007 3.3526 4.8619 1.0387 1.0393 1.0980 1.0951 1.0961 1.1016 1.0930 1.0773 0.0020 0.0214 0.0348 0.0600 0.0207 0.1045 0.1226 0.2489 0.3203 0.8807 0.3643 0.1504 0.7591 0.7396 1.7078 2.5022 1.9497 2.5625 2.3564 0.6760 0.8913 0.9704 3.6687 1.6440 0.9641 2.1838 2.7207 3.4183 1.9819 5.7414 1.6443 1.5898 1.9868 1.4005 2.2129 1.3385 1.5321 1.5892 4.8133 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