Gaussian 09 GINC-KIMIK2033 CBGUSER 000236633 EM64L-G09RevD.01 15-Dec-2017 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 181.53609999999992 0 1 AuxInfo=1/0/N:11,8,10,7,9,12,1,4,6,5,2,3/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:20ClO1O1NNNC3CC3C3CC3HHHHHHHH/rB:;;;;;s4;s4;s2s5s7;s6s7;s1s8;s3s5s6;s8;s8;s4;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17613.inp" -scrdir="/scratch/" chk=000236633.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 000236633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 11 9 12 7 8 15 9 12 19 10 12 20 9 10 11 13 14 16 17 18 1.7924 1.2129 1.2128 1.4432 1.4915 1.0323 1.4391 1.4115 1.0318 1.3974 1.4309 1.0239 1.475 1.3649 1.5268 1.1126 1.1192 1.1007 1.1141 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 8 9 9 12 10 10 12 4 4 9 4 4 4 11 11 13 2 2 5 6 6 7 1 1 1 8 8 17 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 15 15 12 19 19 12 20 20 9 10 10 11 13 14 13 14 14 5 7 7 7 16 16 8 17 18 17 18 18 5 6 6 114.1397 110.2382 110.335 125.071 117.935 116.9936 122.4378 120.4659 117.0893 121.9525 116.8709 121.1469 114.7479 110.3774 105.3824 109.7043 110.0969 106.114 117.0528 128.2105 114.7356 121.2468 116.904 121.8491 109.2315 107.1859 107.5372 112.5051 111.9135 108.2418 123.9744 120.6696 115.3555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 8 15 15 7 7 7 15 15 15 12 12 19 19 9 9 19 19 12 12 20 20 10 10 20 20 4 4 10 10 4 4 9 9 4 4 4 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 10 9 10 11 13 14 11 13 14 2 7 2 7 3 6 3 6 7 16 7 16 3 5 3 5 2 5 2 5 6 16 6 16 1 17 18 1 17 18 1 17 18 71.7768 -110.1847 -53.0498 124.9887 -90.9465 33.6138 147.7728 33.8287 158.3889 -87.4521 -179.1295 0.5315 1.1097 -179.2294 179.7858 0.0643 -0.4513 179.8272 0.7679 -179.1555 179.7779 -0.1455 179.5337 -0.7348 0.4921 -179.7764 -2.9468 177.4375 179.0977 -0.518 -178.1491 1.7705 -0.0938 179.8258 -70.5657 48.3333 170.4663 164.5199 -76.581 45.552 48.0989 166.9979 -70.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3914 LenP2D= 13537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.80D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00405 0.00481 0.01172 0.01337 0.01415 0.01509 0.01566 0.01786 0.02131 0.02436 0.03126 0.03962 0.04126 0.04667 0.05469 0.05801 0.09886 0.13532 0.15188 0.15502 0.15733 0.16032 0.16083 0.16240 0.20531 0.21477 0.21721 0.22025 0.22611 0.24306 0.24776 0.25211 0.25505 0.27159 0.29973 0.31671 0.32183 0.32364 0.33149 0.33693 0.35135 0.36093 0.38257 0.39548 0.40957 0.42241 0.42853 0.42954 0.43894 0.44793 0.51380 0.75463 0.98551 RFO step: Lambda=-3.65738391D-07. 1 2 3 0.00271725 0.00000481 0.00000000 0.00000747 0.00000711 0.00000711 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.56888 2.39802 2.38597 2.62265 2.74579 1.93511 2.65895 2.67197 1.93668 2.66087 2.63729 1.92862 2.80485 2.61553 2.90991 2.10110 2.08631 2.06167 2.07917 2.08080 2.16821 1.99864 2.09700 2.23028 2.03762 2.01528 2.17829 2.09691 2.00796 1.98720 2.22181 2.07398 2.00484 1.91314 1.89902 1.88122 1.90092 1.85926 2.12903 2.14505 2.00911 2.10700 2.01838 2.15772 1.91972 1.83925 1.84467 1.96646 1.95059 1.93579 2.15006 2.16561 1.96751 3.05461 -0.10817 0.12363 -3.03915 -1.35368 0.76703 2.79387 1.56612 -2.59636 -0.56952 -3.13601 0.00498 0.00331 -3.13888 -3.13918 0.00440 0.00466 -3.13495 -0.01295 -3.14127 3.13571 0.00739 -3.14041 -0.00083 -0.00556 3.13402 -0.03816 3.10403 3.12267 -0.01832 -3.09703 0.03019 0.02244 -3.13352 -1.18054 0.86583 3.05935 2.96465 -1.27217 0.92135 0.95408 3.00044 -1.08922 -0.00007 -0.00007 -0.00009 -0.00003 0.00013 0.00002 0.00011 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00008 -0.00007 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00013 0.00005 0.00008 -0.00010 0.00001 0.00005 -0.00005 0.00001 0.00011 -0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00028 -0.00023 -0.00021 0.00009 0.00034 0.00007 0.00033 0.00003 -0.00010 0.00007 0.00001 -0.00007 -0.00026 -0.00025 0.00001 -0.00010 0.00005 0.00001 -0.00001 -0.00004 0.00052 -0.00025 0.00004 0.00012 -0.00013 0.00001 0.00008 -0.00012 0.00003 -0.00013 -0.00014 0.00026 0.00011 -0.00081 0.00013 0.00042 0.00022 -0.00008 0.00055 -0.00033 -0.00022 -0.00008 -0.00009 0.00017 0.00028 0.00004 0.00011 -0.00016 0.00007 -0.00033 0.00014 0.00002 -0.00016 0.00297 0.00282 0.00066 0.00050 -0.00351 -0.00351 -0.00398 -0.00111 -0.00111 -0.00158 -0.00078 -0.00049 -0.00064 -0.00035 -0.00013 0.00010 -0.00028 -0.00004 -0.00042 -0.00025 0.00036 0.00053 0.00061 0.00037 -0.00013 -0.00037 0.00058 0.00028 0.00072 0.00042 0.00014 -0.00004 -0.00002 -0.00021 0.00018 0.00032 -0.00019 0.00083 0.00098 0.00047 0.00059 0.00074 0.00023 -0.00014 0.00006 0.00004 -0.00009 0.00012 0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00006 0.00011 -0.00006 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00023 -0.00017 -0.00005 -0.00004 0.00009 -0.00006 0.00000 0.00006 0.00036 -0.00026 -0.00008 0.00013 0.00002 0.00005 -0.00003 -0.00025 0.00007 -0.00021 0.00015 0.00006 0.00002 0.00008 -0.00010 -0.00015 0.00011 0.00003 0.00003 -0.00004 0.00002 -0.00005 -0.00004 0.00009 0.00065 0.00154 0.00052 0.00140 -0.00149 -0.00142 -0.00129 -0.00130 -0.00123 -0.00111 -0.00002 -0.00021 0.00011 -0.00009 -0.00050 0.00055 -0.00062 0.00043 -0.00082 -0.00116 0.00019 -0.00015 0.00102 -0.00003 0.00006 -0.00100 -0.00005 0.00014 -0.00086 -0.00066 0.00021 0.00059 0.00115 0.00152 0.00086 0.00092 0.00094 0.00077 0.00084 0.00085 0.00083 0.00089 0.00091 -0.00041 -0.00017 -0.00016 0.00000 0.00046 0.00009 0.00030 -0.00002 -0.00007 0.00010 0.00001 -0.00006 -0.00021 -0.00014 -0.00005 -0.00007 0.00007 0.00004 -0.00001 -0.00001 0.00053 0.00001 -0.00009 0.00007 -0.00017 0.00010 0.00002 -0.00012 0.00009 0.00023 -0.00040 0.00018 0.00024 -0.00080 0.00018 0.00039 -0.00002 -0.00001 0.00033 -0.00017 -0.00016 -0.00006 -0.00001 0.00007 0.00014 0.00016 0.00014 -0.00013 0.00004 -0.00031 0.00009 -0.00002 -0.00008 0.00362 0.00435 0.00118 0.00191 -0.00500 -0.00493 -0.00528 -0.00241 -0.00234 -0.00269 -0.00080 -0.00070 -0.00053 -0.00043 -0.00063 0.00065 -0.00089 0.00039 -0.00123 -0.00141 0.00056 0.00038 0.00164 0.00034 -0.00008 -0.00137 0.00053 0.00042 -0.00013 -0.00024 0.00036 0.00055 0.00113 0.00131 0.00104 0.00124 0.00075 0.00161 0.00182 0.00132 0.00143 0.00163 0.00114 3.56846 2.39785 2.38580 2.62264 2.74625 1.93521 2.65924 2.67195 1.93661 2.66097 2.63731 1.92856 2.80465 2.61540 2.90986 2.10103 2.08638 2.06171 2.07916 2.08079 2.16874 1.99865 2.09691 2.23036 2.03745 2.01538 2.17831 2.09679 2.00805 1.98743 2.22141 2.07417 2.00508 1.91235 1.89920 1.88161 1.90090 1.85925 2.12936 2.14487 2.00895 2.10695 2.01837 2.15779 1.91986 1.83941 1.84482 1.96634 1.95063 1.93548 2.15015 2.16560 1.96743 3.05822 -0.10382 0.12481 -3.03724 -1.35868 0.76210 2.78859 1.56371 -2.59870 -0.57221 -3.13681 0.00428 0.00278 -3.13931 -3.13981 0.00505 0.00376 -3.13456 -0.01419 3.14051 3.13626 0.00777 -3.13878 -0.00049 -0.00564 3.13265 -0.03763 3.10446 3.12254 -0.01856 -3.09667 0.03074 0.02357 -3.13221 -1.17950 0.86707 3.06010 2.96626 -1.27036 0.92267 0.95550 3.00208 -1.08808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000041 0.009897 0.002717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.090111e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 11 11 11 9 12 7 8 15 9 12 19 10 12 20 9 10 11 13 14 16 17 18 1.8886 1.269 1.2626 1.3878 1.453 1.024 1.4071 1.4139 1.0248 1.4081 1.3956 1.0206 1.4843 1.3841 1.5399 1.1119 1.104 1.091 1.1003 1.1011 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 8 9 9 12 10 10 12 4 4 9 4 4 4 11 11 13 2 2 5 6 6 7 1 1 1 8 8 17 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 15 15 12 19 19 12 20 20 9 10 10 11 13 14 13 14 14 5 7 7 7 16 16 8 17 18 17 18 18 5 6 6 124.2293 114.5134 120.1495 127.7857 116.7472 115.4669 124.8068 120.1442 115.0478 113.8582 127.3005 118.8306 114.8687 109.6151 108.8056 107.7859 108.9147 106.5278 121.9843 122.9022 115.1135 120.7223 115.6449 123.6281 109.992 105.3813 105.692 112.6701 111.7608 110.9128 123.1896 124.0805 112.7297 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 8 8 15 15 7 7 7 15 15 15 12 12 19 19 9 9 19 19 12 12 20 20 10 10 20 20 4 4 10 10 4 4 9 9 4 4 4 13 13 13 14 14 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 10 9 10 11 13 14 11 13 14 2 7 2 7 3 6 3 6 7 16 7 16 3 5 3 5 2 5 2 5 6 16 6 16 1 17 18 1 17 18 1 17 175.0161 -6.1978 7.0836 -174.1303 -77.5601 43.9475 160.0767 89.7321 -148.7603 -32.6311 -179.6804 0.2856 0.1897 -179.8443 -179.8617 0.2522 0.2668 -179.6193 -0.7421 180.0184 179.6627 0.4232 -179.9323 -0.0474 -0.3187 179.5662 -2.1864 177.848 178.9158 -1.0498 -177.4468 1.7298 1.286 -179.5374 -67.6398 49.6083 175.2877 169.8618 -72.8901 52.7894 54.6645 171.9126 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:11,8,10,7,9,12,1,4,6,5,2,3/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:20ClO1O1NNNC3CC3C3CC3HHHHHHHH/rB:;;;;;s4;s4;s2s5s7;s6s7;s1s8;s3s5s6;s8;s8;s4;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.074447 0.000000 8.220429 4.583446 0.000000 3.269509 3.001838 5.524742 0.000000 6.050798 2.264878 2.318710 3.804858 0.000000 6.796004 4.062075 2.299725 3.698429 2.402046 0.000000 4.390120 2.420706 4.085167 1.443249 2.454175 2.407170 0.000000 2.710479 3.359327 6.333682 1.491501 4.515952 4.632268 2.463375 0.000000 4.619357 1.212862 3.643022 2.551820 1.439087 2.853508 1.475002 3.222411 0.000000 5.606996 3.618147 3.574104 2.393054 2.786631 1.397391 1.364919 3.407075 2.474124 0.000000 1.792413 3.062353 6.957868 2.542107 4.847594 5.623270 3.334785 1.526801 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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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22407 0.97353 1.01249 1.07912 0.92127 1.79538 1.79994 1.79343 0.22805 0.22775 0.22806 0.82815 0.88549 0.80523 0.81412 0.90802 0.75588 1.13241 0.85925 0.96830 0.84332 1.22266 1.10137 1.09647 0.35440 0.28168 0.36275 1.13243 0.85926 0.97199 0.82864 1.06436 1.23755 1.11470 0.21500 0.41266 0.37262 1.15935 0.83092 0.83271 0.79715 0.88690 1.12163 1.03962 0.07679 0.32380 0.29228 1.15923 0.83104 0.83311 0.73092 0.97805 1.02386 1.10165 0.08329 0.27023 0.40227 1.15915 0.83119 0.82963 0.71446 0.99448 1.02522 1.10034 0.11964 0.24609 0.34990 1.17428 0.81418 0.75138 0.35967 0.85865 0.88740 0.86394 -0.08198 0.05184 0.15277 1.17437 0.81423 0.73228 0.61987 0.86839 0.88633 0.86488 0.13990 0.10683 0.19365 1.17450 0.81396 0.79534 0.19748 0.82414 0.88108 0.80909 0.06297 0.12348 0.15004 1.17447 0.81405 0.76812 0.49185 0.82499 0.92848 0.81458 0.03114 0.17773 0.18100 1.17435 0.81412 0.73006 0.78516 0.87956 0.91303 0.84494 0.19134 0.17981 0.12601 1.17442 0.81444 0.79372 0.12477 0.87712 0.83297 0.81142 0.07256 0.18315 0.15189 0.50993 0.26619 0.50726 0.23999 0.49499 0.22418 0.50506 0.20923 0.49557 0.17008 0.50987 0.23190 0.47738 0.16117 0.48549 0.16493 -1.0188 3.5075 0.2762 3.6629 -95.4805 -72.5635 -75.3064 2.0352 -8.7924 1.3687 -14.3637 8.5533 5.8104 2.0352 -8.7924 1.3687 -111.9122 12.2991 9.3781 -70.2523 22.7860 10.1598 -40.8482 -5.4222 10.1692 -15.4874 -3753.6853 -465.6424 -280.3418 211.9288 -254.4623 150.3256 -46.0882 -114.8659 -65.1433 -578.8761 -570.8970 -118.9923 -2.0504 -41.9265 52.8255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:11,8,10,7,9,12,1,4,6,5,2,3/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:20ClO1O1NNNC3CC3C3CC3HHHHHHHH/rB:;;;;;s4;s4;s2s5s7;s6s7;s1s8;s3s5s6;s8;s8;s4;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.108044 0.000000 8.011750 4.696106 0.000000 3.305814 2.742871 5.556775 0.000000 6.266981 2.341289 2.355403 3.667475 0.000000 6.169639 4.089037 2.348750 3.744842 2.339194 0.000000 4.261387 2.420660 4.174749 1.387845 2.440401 2.426857 0.000000 2.815379 4.186772 6.563265 1.453009 4.944040 4.452803 2.511173 0.000000 5.094822 1.268977 3.675234 2.407391 1.407053 2.820749 1.484264 3.795511 0.000000 4.940363 3.641425 3.646652 2.483928 2.749651 1.408072 1.384081 3.048109 2.469820 0.000000 1.888568 4.978714 7.034075 2.522745 5.588970 4.902152 3.298397 1.539856 4.549954 3.583255 0.000000 6.824251 3.672731 1.262599 4.294862 1.413945 1.395595 2.912161 5.317383 2.533181 2.484704 5.840399 0.000000 3.787661 4.761348 6.426944 2.105261 5.108532 4.190927 2.734804 1.111855 4.151607 2.827298 2.157160 5.234066 0.000000 2.926682 4.619120 7.500405 2.089100 5.736272 5.458035 3.371887 1.104027 4.479992 4.066231 2.166150 6.245326 1.775811 0.000000 3.295678 2.278013 5.990646 1.024019 3.850485 4.461590 2.038147 2.157424 2.454266 3.339374 3.092255 4.755820 2.990848 2.390601 0.000000 4.863097 4.587246 4.470468 2.836211 3.836248 2.121939 2.185962 2.848428 3.491413 1.090988 3.218818 3.420529 2.341434 3.886768 3.824738 0.000000 2.424774 4.907473 6.338616 2.768480 5.125616 4.254274 3.076737 2.210816 4.293225 3.090798 1.100251 5.214457 2.612562 3.100300 3.434478 2.743075 0.000000 2.429817 6.039620 7.882122 3.466973 6.582053 5.653355 4.252926 2.200180 5.581805 4.347192 1.101110 6.716431 2.467945 2.542564 4.061369 3.750274 1.813250 0.000000 6.978978 2.545560 2.549170 4.479253 1.024847 3.259684 3.368216 5.830334 2.080404 3.774472 6.479002 2.072613 6.061719 6.551738 4.483789 4.860552 6.030747 7.504165 0.000000 6.821389 5.109132 2.538090 4.585528 3.256244 1.020583 3.346565 5.086735 3.841146 2.113663 5.415494 2.048247 4.666932 6.117753 5.380047 2.394896 4.693991 6.032255 4.090463 0.000000 1.6632987 0.3745126 0.3396135 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= 138 138 139 139 139 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3906 LenP2D= 13422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1007.19079666168 -1006.90197431160 0.288822350079 -1007.38063798208 -0.478663670480 -1007.43838243871 -0.057744456625 -1007.45334152587 -0.014959087165 -1007.45635830595 -0.003016780074 -1007.45700929539 -0.000650989449 -1007.45702878104 -0.000019485650 -1007.45703277607 -0.000003995029 -1007.45713713862 -0.000104362551 -1007.45713609045 0.000001048179 -1007.45713748908 -0.000001398639 -1007.45713745571 0.000000033375 -1007.45713750685 -0.000000051141 -1007.45713751038 -0.000000003528 -1007.45713751046 -0.000000000083 -1007.45713751044 0.000000000026 -1007.45713751046 -0.000000000023 -1007.45713751 18 1.004175316663e+03 -3.931781984005e+03 1.140893456415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00821263e-01 1.37996233e+00 1.08657093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023820376 -0.018344455 0.024529943 0.053103068 -0.054636102 -0.019181757 -0.064677291 -0.005891237 -0.020590756 -0.005734591 -0.007194720 -0.011402032 -0.000449611 0.018040479 0.012053543 0.013805640 -0.006446398 -0.001572782 0.012171180 0.001172653 0.010000925 0.007244100 0.014605508 0.007159658 -0.055033871 0.040231220 0.010972197 -0.019274090 0.006712794 -0.000674024 -0.018204462 0.005098088 -0.032196941 0.046344219 0.007967779 0.016756577 -0.002259021 -0.003882021 0.004235134 -0.000536005 -0.004634149 -0.007741212 0.003447761 0.002091879 0.002560458 0.000918908 -0.006013870 -0.002474138 0.003847420 0.007940964 0.004730162 0.000590326 0.002370030 0.002532659 0.002034034 0.005042425 0.003480367 -0.001158090 -0.004230869 -0.003177980 0.064677291 0.019683933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1007.48380179746 -1007.48385372036 -0.000051922895 -1007.48385355543 0.000000164928 -1007.48379958368 0.000053971749 -1007.48379835928 0.000001224397 -1007.48379992950 -0.000001570216 -1007.48379985357 0.000000075932 -1007.48379994317 -0.000000089603 -1007.48379994406 -0.000000000889 -1007.48379994412 -0.000000000060 -1007.48379994415 -0.000000000026 -1007.48379994416 -0.000000000010 -1007.48379994 12 1.003759519892e+03 -3.906402156486e+03 1.128266123192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -100.696865 -18.760046 -18.749857 -14.070887 -14.062978 -14.031393 -10.050352 -10.029930 -9.973861 -9.972350 -9.969547 -9.968672 -9.175517 -7.001342 -6.987720 -6.987348 -0.991173 -0.966695 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97392 1.01257 1.08169 0.92894 1.79769 1.78789 1.80178 0.22822 0.22884 0.22785 0.85348 0.73054 0.90582 0.88148 0.67247 0.97182 1.13253 0.85917 0.97311 0.86808 1.25605 1.07667 1.03921 0.42939 0.26583 0.36693 1.13253 0.85920 0.97394 0.85279 1.01846 1.27258 1.08833 0.23193 0.43949 0.39091 1.15902 0.83129 0.81056 0.73113 0.93997 1.00434 1.19323 0.08987 0.16871 0.44567 1.15919 0.83108 0.83303 0.71820 0.99231 1.00324 1.12422 0.11225 0.19563 0.41031 1.15911 0.83121 0.82760 0.70889 0.98083 1.00716 1.14409 0.08456 0.19079 0.42017 1.17428 0.81429 0.76072 0.29394 0.84895 0.91291 0.84973 -0.05140 -0.06918 0.16709 1.17430 0.81432 0.73249 0.61364 0.87214 0.88033 0.89247 0.13256 0.18044 0.09421 1.17449 0.81408 0.79034 0.21891 0.84606 0.88743 0.77104 0.11778 0.10232 0.15706 1.17423 0.81439 0.74524 0.44180 0.81118 0.94615 0.86976 0.05836 0.14336 0.24903 1.17447 0.81412 0.73512 0.76400 0.89647 0.76962 0.91606 0.21270 0.12997 0.14326 1.17443 0.81448 0.78952 0.13132 0.86809 0.83401 0.80982 0.06180 0.21474 0.15734 0.51048 0.27726 0.51050 0.22463 0.48102 0.17542 0.51366 0.23590 0.51011 0.21268 0.50959 0.22708 0.48147 0.15389 0.48855 0.16756 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C H H H H H H H H -0.052874 -0.266957 -0.260151 -0.373778 -0.379460 -0.354428 0.298678 -0.386895 0.120492 -0.253498 -0.555777 0.144449 0.212262 0.264863 0.343569 0.250443 0.277206 0.263329 0.364635 0.343893 0.00000 1.01912703e+00 2.00204629e+00 9.76991545e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5904 5.0887 0.2483 5.7155 -93.3678 -72.4532 -79.8736 8.4189 1.4307 -1.6375 -11.4696 9.4450 2.0246 8.4189 1.4307 -1.6375 -52.3447 42.6079 54.7252 -43.8970 11.2539 58.8747 -36.6715 8.1666 2.4027 -2.7292 -3636.1835 -573.1645 -365.8360 133.7505 125.7075 3.5500 52.2317 137.1534 47.0385 -529.4384 -610.0883 -156.2147 -9.1698 50.4098 2.8196 0 -1007.4837999 4.129E-9 6.677E-5 -8.5273508,7.0221185,1.5052323,6.2592798,1.0637203,-1.2174376 C01 [X(C6H8Cl1N3O2)] 1.019127 2.0020463 0.0976992 @ -0.000043586 0.000056774 0.000008210 0.000036116 0.000096884 0.000015839 0.000096727 -0.000008793 -0.000031219 -0.000171435 0.000092310 -0.000006486 -0.000106005 0.000084805 -0.000080445 -0.000035022 0.000004824 0.000022466 -0.000137615 -0.000135206 0.000093031 0.000168237 0.000071433 -0.000026791 0.000088388 -0.000099729 0.000010139 0.000098198 -0.000024642 0.000009976 0.000094911 -0.000111024 -0.000028493 -0.000128519 0.000008553 0.000103620 -0.000077712 -0.000042218 0.000014556 0.000012841 0.000025972 -0.000002400 0.000024330 -0.000025557 -0.000043000 0.000021012 -0.000005916 -0.000043223 0.000019810 0.000017761 0.000001110 -0.000021433 0.000002613 -0.000016364 0.000038591 0.000016163 0.000003460 0.000022164 -0.000025006 -0.000003986 181.53609999999992 AuxInfo=1/0/N:11,8,10,7,9,12,1,4,6,5,2,3/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:20ClO1O1NNNC3CC3C3CC3HHHHHHHH/rB:;;;;;s4;s4;s2s5s7;s6s7;s1s8;s3s5s6;s8;s8;s4;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000236633 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53609999999992 0 1 AuxInfo=1/0/N:11,8,10,7,9,12,1,4,6,5,2,3/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:20ClO1O1NNNC3CC3C3CC3HHHHHHHH/rB:;;;;;s4;s4;s2s5s7;s6s7;s1s8;s3s5s6;s8;s8;s4;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18597.inp" -scrdir="/scratch/" chk=000236633-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 000236633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 0 0 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 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| 0.000211 0.000071 0.011804 0.005293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.8927141059 144 332 144 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:11,8,10,7,9,12,1,4,6,5,2,3/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:20ClO1O1NNNC3CC3C3CC3HHHHHHHH/rB:;;;;;s4;s4;s2s5s7;s6s7;s1s8;s3s5s6;s8;s8;s4;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.108045 0.000000 8.011750 4.696106 0.000000 3.305814 2.742872 5.556775 0.000000 6.266981 2.341288 2.355404 3.667475 0.000000 6.169640 4.089038 2.348750 3.744843 2.339195 0.000000 4.261387 2.420660 4.174749 1.387845 2.440401 2.426858 0.000000 2.815378 4.186772 6.563265 1.453008 4.944039 4.452803 2.511173 0.000000 5.094822 1.268977 3.675234 2.407391 1.407052 2.820750 1.484264 3.795511 0.000000 4.940363 3.641424 3.646651 2.483929 2.749650 1.408072 1.384081 3.048109 2.469820 0.000000 1.888568 4.978715 7.034075 2.522746 5.588970 4.902153 3.298397 1.539856 4.549954 3.583256 0.000000 6.824252 3.672731 1.262598 4.294862 1.413946 1.395595 2.912161 5.317382 2.533181 2.484703 5.840399 0.000000 3.787661 4.761348 6.426944 2.105261 5.108532 4.190927 2.734804 1.111855 4.151608 2.827299 2.157159 5.234066 0.000000 2.926682 4.619121 7.500404 2.089099 5.736271 5.458035 3.371887 1.104027 4.479992 4.066231 2.166150 6.245326 1.775810 0.000000 3.295678 2.278013 5.990646 1.024018 3.850485 4.461591 2.038147 2.157423 2.454266 3.339374 3.092255 4.755820 2.990848 2.390601 0.000000 4.863097 4.587246 4.470468 2.836212 3.836248 2.121939 2.185962 2.848428 3.491414 1.090989 3.218818 3.420529 2.341434 3.886767 3.824738 0.000000 2.424775 4.907473 6.338615 2.768480 5.125615 4.254274 3.076737 2.210815 4.293224 3.090798 1.100251 5.214457 2.612561 3.100300 3.434478 2.743074 0.000000 2.429816 6.039620 7.882122 3.466974 6.582053 5.653355 4.252927 2.200181 5.581805 4.347193 1.101110 6.716432 2.467946 2.542564 4.061370 3.750274 1.813250 0.000000 6.978979 2.545560 2.549170 4.479253 1.024847 3.259684 3.368216 5.830334 2.080404 3.774471 6.479002 2.072613 6.061719 6.551738 4.483790 4.860552 6.030747 7.504166 0.000000 6.821389 5.109131 2.538090 4.585528 3.256244 1.020582 3.346565 5.086735 3.841145 2.113663 5.415494 2.048247 4.666932 6.117753 5.380048 2.394897 4.693991 6.032255 4.090463 0.000000 C6H8ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:11,8,10,7,9,12,1,4,6,5,2,3/CRV:3.3,4.3,5.3,6.3,11.1,12.1/rA:20ClO1O1NNNC3CC3C3CC3HHHHHHHH/rB:;;;;;s4;s4;s2s5s7;s6s7;s1s8;s3s5s6;s8;s8;s4;s10;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.6632988 0.3745126 0.3396135 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= 21596 LenC2= 3906 LenP2D= 13422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1007.21795616362 -1007.24896925567 -0.031013092056 -1007.34224201550 -0.093272759828 -1006.76286817304 0.579373842459 -1007.44246333271 -0.679595159671 -1007.48011741776 -0.037654085044 -1007.48322857452 -0.003111156762 -1007.48372452407 -0.000495949554 -1007.48374827520 -0.000023751125 -1007.48375189669 -0.000003621498 -1007.48379907805 -0.000047181352 -1007.48379827960 0.000000798441 -1007.48379935649 -0.000001076883 -1007.48379931342 0.000000043070 -1007.48379938081 -0.000000067394 -1007.48379938613 -0.000000005322 -1007.48379938617 -0.000000000040 -1007.48379938620 -0.000000000024 -1007.48379938619 0.000000000008 -1007.48379939 19 1.003759547668e+03 -3.906402166789e+03 1.128266105629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 2.91D+02 1.17D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 1.16D+02 1.86D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 6.66D-01 9.30D-02. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 7.57D-04 2.76D-03. 48 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 1.42D-07 4.29D-05. 7 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 2.36D-11 6.02D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 3.88D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.845 -14.753 107.012 -14.007 -2.730 61.486 254.184 -69.169 259.853 -39.978 1.926 98.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651.700S 2017-12-15T23:30:34.000+01:00 -100.69686 -18.76005 -18.74986 -14.07089 -14.06298 -14.03140 -10.05035 -10.02993 -9.97386 -9.97235 -9.96955 -9.96867 -9.17551 -7.00133 -6.98771 -6.98734 -0.99118 -0.96670 -0.90013 -0.87750 -0.85702 -0.78205 -0.72775 -0.68333 -0.63473 -0.61829 -0.58986 -0.55003 -0.52219 -0.48388 -0.46776 -0.45945 -0.43632 -0.42833 -0.41994 -0.40543 -0.38142 -0.37114 -0.36797 -0.36423 -0.34497 -0.33282 -0.27495 -0.26230 -0.26146 -0.25226 -0.24557 -0.22736 -0.18013 -0.08013 -0.03959 -0.03397 0.02611 0.05612 0.06195 0.06468 0.07450 0.09196 0.09877 0.12307 0.12855 0.14161 0.14607 0.15856 0.17106 0.18408 0.18652 0.22448 0.22756 0.23853 0.24563 0.25454 0.27317 0.27782 0.28819 0.30505 0.30987 0.32666 0.33600 0.34196 0.35389 0.36526 0.37753 0.40664 0.43842 0.45051 0.46330 0.47369 0.50193 0.51798 0.53566 0.54347 0.57212 0.58317 0.59887 0.62170 0.65500 0.70298 0.70373 0.72912 0.74810 0.76556 0.77020 0.78250 0.78818 0.80781 0.82399 0.83749 0.85405 0.86217 0.90196 0.90386 0.91770 0.96163 0.98861 0.99866 1.06966 1.09884 1.10202 1.12335 1.16915 1.17881 1.26872 1.31692 1.39515 1.52600 1.63495 1.69846 5.89313 5.89982 5.91467 8.63245 22.27590 22.37676 22.46321 22.53499 22.57447 22.63751 31.41974 31.45252 31.52019 41.52941 41.54552 217.50349 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C H H H H H H H H -0.052872 -0.266920 -0.260141 -0.373776 -0.379435 -0.354353 0.298691 -0.386916 0.120427 -0.253640 -0.555718 0.144392 0.212294 0.264863 0.343575 0.250508 0.277180 0.263310 0.364637 0.343894 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N N C C C C C C -0.052872 -0.266920 -0.260141 -0.030200 -0.014798 -0.010459 0.298691 0.090241 0.120427 -0.003132 -0.015228 0.144392 0.00000 -9.98347856e-01 -1.83660014e+00 8.28370112e-01 1.40844849e+02 -1.47528697e+01 1.07011537e+02 -1.40068367e+01 -2.73006950e+00 6.14858400e+01 -8.5773 -3.4617 -0.0020 -0.0013 -0.0004 9.3250 31.0187 43.3140 85.1788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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