Gaussian 09 GINC-KIMIK2030 CBGUSER 000224397 EM64L-G09RevD.01 2-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 185.56609999999995 0 1 AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s3s4;;s1s4s6;s4;s3s6;s2s6;s5;s8;s11s12;s8;s9;s10;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14346.inp" -scrdir="/scratch/" chk=000224397.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 000224397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 4 5 6 6 6 8 8 9 10 10 11 11 12 12 13 7 10 21 5 9 5 7 8 11 7 9 10 12 14 15 16 17 13 18 13 19 20 1.7235 1.4311 0.9815 1.3929 1.3262 1.4276 1.4281 1.4275 1.4321 1.3756 1.4403 1.504 1.3734 1.091 1.0996 1.1094 1.1085 1.3717 1.0921 1.4262 1.09 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 10 5 5 5 7 3 3 4 7 7 9 1 1 4 4 4 12 3 3 6 2 2 2 6 6 16 5 5 13 8 8 13 11 11 12 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 21 9 7 8 8 4 11 11 9 10 10 4 6 6 12 14 14 6 15 15 6 16 17 16 17 17 13 18 18 13 19 19 12 20 20 110.7152 118.7945 116.628 118.9463 124.4257 121.9898 118.2689 119.7411 117.339 122.7588 119.897 118.8735 119.4203 121.7055 120.1429 119.3691 120.488 123.5363 117.187 119.2762 111.3032 102.48 109.3445 112.5524 111.7875 108.9489 119.7042 118.1641 122.1317 120.7961 120.6383 118.5656 120.6694 120.6883 118.6423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 21 21 21 9 9 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 9 9 10 10 7 7 10 10 7 7 7 9 9 9 4 4 14 14 5 5 18 18 8 8 19 19 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 5 5 9 9 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 6 16 17 4 11 6 15 3 11 3 11 1 6 1 6 12 14 12 14 13 18 13 18 1 4 1 4 3 15 3 15 2 16 17 2 16 17 13 19 13 19 12 20 12 20 11 20 11 20 -59.8 179.6743 64.1951 -0.1942 179.9458 -0.379 179.3505 0.1901 -179.9519 -179.7984 0.0596 -179.2981 0.3958 0.6897 -179.6164 -0.0555 179.9781 179.9569 -0.0095 179.8251 -0.1176 -0.0382 -179.9808 178.777 -0.9153 -0.3873 179.9204 0.9328 -178.7914 -179.8779 0.3979 77.8576 -167.7431 -44.7418 -101.2861 13.1132 136.1145 0.0294 -179.994 179.9955 -0.028 0.0114 -179.9674 179.9517 -0.0271 -0.0071 179.9721 -179.9842 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24606 LenC2= 4516 LenP2D= 15595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.25D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.01177 0.01437 0.01693 0.01709 0.01726 0.01891 0.01929 0.01947 0.02012 0.02086 0.02096 0.02118 0.02167 0.02265 0.02366 0.06243 0.07485 0.12420 0.14089 0.14651 0.15994 0.16000 0.16007 0.16246 0.16838 0.20094 0.22038 0.22251 0.22648 0.23720 0.24729 0.24917 0.25095 0.25183 0.28169 0.32415 0.32672 0.32938 0.33730 0.34576 0.34711 0.34751 0.34859 0.36358 0.38908 0.39160 0.39971 0.40826 0.41041 0.44063 0.45802 0.48526 0.49527 0.51227 0.53145 0.58718 RFO step: Lambda=-1.45286635D-06. 1 2 3 0.00212901 0.00000424 0.00000000 0.00000362 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.48449 2.78408 1.87548 2.62365 2.53575 2.75319 2.70047 2.70403 2.70349 2.63533 2.72212 2.86976 2.63899 2.06800 2.07420 2.08154 2.09592 2.63838 2.06739 2.70421 2.06962 2.06953 1.88907 2.05374 2.01817 2.07968 2.18532 2.14243 2.06393 2.07682 2.02353 2.16101 2.09851 2.07278 2.06744 2.14294 2.09952 2.07838 2.10528 2.18554 2.03208 2.06556 1.97280 1.82287 1.92867 1.91532 1.92170 1.89905 2.10482 2.04703 2.13133 2.10620 2.09025 2.08673 2.09931 2.09586 2.08801 -1.19548 3.00656 0.96704 -0.00256 3.14127 -0.00340 3.13513 0.00410 -3.13974 -3.13944 -0.00010 -3.13429 0.00014 0.00939 -3.13937 -0.00131 3.13969 3.13813 -0.00406 3.14077 -0.00076 0.00133 -3.14020 3.12914 -0.00530 0.00510 -3.12935 0.00727 -3.13120 3.13199 -0.00649 1.22227 -3.03397 -0.94407 -1.90106 0.12589 2.21578 0.00152 -3.14143 -3.13947 0.00077 -0.00116 -3.14152 3.14037 0.00001 -0.00028 3.14008 -3.14052 -0.00016 -0.00033 -0.00025 0.00000 0.00003 -0.00005 -0.00007 0.00020 0.00008 0.00004 0.00018 0.00004 0.00021 0.00008 0.00002 0.00000 -0.00002 0.00010 0.00009 0.00001 0.00010 0.00003 0.00002 0.00012 -0.00003 0.00011 0.00000 -0.00012 0.00002 -0.00006 0.00004 0.00005 0.00005 -0.00010 0.00002 0.00018 -0.00021 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00018 0.00002 0.00004 -0.00012 -0.00009 -0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00001 0.00006 -0.00011 0.00000 0.00005 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00249 -0.00102 -0.00043 -0.00016 -0.00048 -0.00046 0.00082 0.00049 0.00029 0.00012 0.00035 0.00021 -0.00022 0.00002 -0.00003 0.00004 0.00021 -0.00019 -0.00007 0.00042 0.00001 0.00006 0.00059 0.00029 0.00058 -0.00030 -0.00028 -0.00023 -0.00025 0.00048 0.00034 0.00017 -0.00051 -0.00005 0.00093 -0.00087 0.00006 0.00002 -0.00008 -0.00011 0.00009 0.00002 0.00062 -0.00046 0.00054 -0.00014 0.00018 -0.00084 -0.00029 0.00018 0.00012 0.00001 0.00050 -0.00051 0.00004 0.00044 -0.00048 0.00081 0.00094 0.00192 0.00051 0.00038 -0.00041 0.00000 -0.00015 -0.00003 -0.00020 -0.00008 -0.00145 -0.00033 -0.00139 -0.00028 0.00008 0.00015 0.00002 0.00010 0.00016 0.00012 0.00004 0.00000 0.00152 0.00042 0.00135 0.00025 -0.00003 -0.00045 0.00014 -0.00027 -0.00014 -0.00043 -0.00144 -0.00032 -0.00062 -0.00163 -0.00003 -0.00001 -0.00011 -0.00009 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00008 -0.00030 0.00028 0.00015 0.00013 -0.00005 -0.00011 -0.00018 -0.00012 0.00011 -0.00014 0.00046 0.00017 0.00003 0.00003 0.00000 0.00019 0.00017 0.00005 -0.00004 0.00004 -0.00002 0.00081 -0.00034 0.00011 0.00020 -0.00031 0.00014 0.00003 -0.00017 0.00006 0.00003 -0.00009 0.00010 0.00008 -0.00018 -0.00008 0.00000 0.00008 0.00020 0.00020 -0.00039 0.00061 0.00101 0.00045 -0.00088 -0.00075 -0.00040 0.00016 -0.00039 0.00023 0.00002 -0.00005 0.00002 -0.00013 0.00011 0.00002 -0.00041 -0.00030 -0.00060 0.00030 0.00105 -0.00145 0.00191 0.00061 -0.00014 0.00025 -0.00050 -0.00111 -0.00047 -0.00072 -0.00008 0.00046 0.00030 0.00006 -0.00010 -0.00051 -0.00045 0.00020 0.00027 0.00013 -0.00051 -0.00019 -0.00083 0.00157 -0.00186 0.00187 -0.00155 -0.00333 -0.00228 -0.00379 -0.00366 -0.00261 -0.00412 -0.00013 -0.00022 0.00005 -0.00005 0.00014 -0.00006 0.00007 -0.00013 -0.00018 0.00001 -0.00009 0.00010 -0.00241 -0.00131 -0.00015 -0.00001 -0.00035 -0.00050 0.00071 0.00031 0.00017 0.00023 0.00021 0.00067 -0.00006 0.00005 0.00000 0.00004 0.00041 -0.00002 -0.00002 0.00038 0.00005 0.00005 0.00140 -0.00005 0.00069 -0.00010 -0.00059 -0.00009 -0.00022 0.00031 0.00040 0.00020 -0.00059 0.00004 0.00102 -0.00105 -0.00002 0.00002 0.00000 0.00009 0.00029 -0.00037 0.00123 0.00054 0.00099 -0.00102 -0.00057 -0.00124 -0.00013 -0.00021 0.00035 0.00004 0.00045 -0.00049 -0.00009 0.00055 -0.00046 0.00040 0.00063 0.00131 0.00081 0.00143 -0.00187 0.00190 0.00046 -0.00017 0.00005 -0.00058 -0.00255 -0.00079 -0.00211 -0.00036 0.00054 0.00044 0.00009 -0.00001 -0.00036 -0.00032 0.00024 0.00028 0.00165 -0.00010 0.00117 -0.00058 0.00153 -0.00230 0.00201 -0.00183 -0.00347 -0.00271 -0.00523 -0.00398 -0.00322 -0.00574 -0.00016 -0.00023 -0.00006 -0.00013 0.00014 -0.00007 0.00011 -0.00010 -0.00019 0.00002 -0.00012 0.00009 3.48208 2.78276 1.87532 2.62364 2.53541 2.75269 2.70118 2.70434 2.70366 2.63555 2.72233 2.87043 2.63894 2.06805 2.07419 2.08158 2.09633 2.63836 2.06738 2.70459 2.06966 2.06957 1.89046 2.05368 2.01887 2.07958 2.18473 2.14234 2.06371 2.07713 2.02393 2.16121 2.09792 2.07282 2.06846 2.14189 2.09950 2.07840 2.10528 2.18563 2.03237 2.06519 1.97403 1.82341 1.92966 1.91430 1.92113 1.89781 2.10469 2.04682 2.13168 2.10624 2.09071 2.08624 2.09922 2.09641 2.08755 -1.19509 3.00719 0.96835 -0.00175 -3.14048 -0.00527 3.13703 0.00456 -3.13991 -3.13939 -0.00068 -3.13684 -0.00065 0.00728 -3.13973 -0.00077 3.14013 3.13822 -0.00406 3.14041 -0.00109 0.00157 -3.13993 3.13080 -0.00540 0.00627 -3.12993 0.00880 -3.13351 3.13399 -0.00832 1.21880 -3.03668 -0.94930 -1.90504 0.12267 2.21004 0.00136 3.14153 -3.13953 0.00064 -0.00102 -3.14158 3.14048 -0.00009 -0.00047 3.14010 -3.14064 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000075 0.009277 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.273573e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 4 5 6 6 6 8 8 9 10 10 11 11 12 12 13 7 10 21 5 9 5 7 8 11 7 9 10 12 14 15 16 17 13 18 13 19 20 1.8439 1.4733 0.9925 1.3884 1.3419 1.4569 1.429 1.4309 1.4306 1.3946 1.4405 1.5186 1.3965 1.0943 1.0976 1.1015 1.1091 1.3962 1.094 1.431 1.0952 1.0951 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 A34 A35 10 5 5 5 7 3 3 4 7 7 9 1 1 4 4 4 12 3 3 6 2 2 2 6 6 16 5 5 13 8 8 13 11 11 12 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 21 9 7 8 8 4 11 11 9 10 10 4 6 6 12 14 14 6 15 15 6 16 17 16 17 17 13 18 18 13 19 19 12 20 20 108.2357 117.6704 115.6329 119.1572 125.2098 122.7522 118.2544 118.9933 115.9397 123.8167 120.236 118.7617 118.4556 122.7815 120.2939 119.0822 120.6239 125.222 116.4296 118.3481 113.033 104.4427 110.5048 109.7398 110.1054 108.8073 120.5975 117.2864 122.1161 120.6763 119.7627 119.561 120.2818 120.0839 119.6343 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0002|-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 = 0.0001|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 21 21 21 9 9 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 9 9 10 10 7 7 10 10 7 7 7 9 9 9 4 4 14 14 5 5 18 18 8 8 19 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 10 10 10 5 5 9 9 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 6 16 17 4 11 6 15 3 11 3 11 1 6 1 6 12 14 12 14 13 18 13 18 1 4 1 4 3 15 3 15 2 16 17 2 16 17 13 19 13 19 12 20 12 20 11 20 11 -68.496 172.263 55.4073 -0.1466 -180.0183 -0.1947 179.6296 0.235 -179.8941 -179.8767 -0.0058 -179.5814 0.008 0.5379 -179.8727 -0.075 179.8909 179.8018 -0.2324 179.9528 -0.0437 0.0761 -179.9204 179.2867 -0.3039 0.2921 -179.2985 0.4165 -179.4048 179.4497 -0.3716 70.0308 -173.8335 -54.0915 -108.9227 7.213 126.955 0.087 180.0094 -179.8784 0.0441 -0.0663 -179.9957 179.93 0.0006 -0.0161 179.9136 -179.9387 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s3s4;;s1s4s6;s4;s3s6;s2s6;s5;s8;s11s12;s8;s9;s10;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360506 0.000000 4.530676 4.558956 0.000000 2.717936 4.475999 2.466846 0.000000 4.021188 5.003696 1.392914 1.427637 0.000000 2.681773 2.423700 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0.24007 -0.05599 -0.04797 0.05528 -0.04141 0.06691 -0.14816 0.13282 0.07697 -0.07832 0.01119 0.03906 -0.29413 -0.19623 -0.16422 -0.08685 -0.02578 0.08113 0.01504 -0.03873 0.05724 0.03432 0.04825 0.10559 0.10394 -0.00564 -0.27944 0.05278 0.06510 -0.13872 0.26733 1.12791 0.26516 -0.79040 -0.17605 0.71229 0.91555 -0.48300 -0.48845 -0.99290 0.46199 -0.30370 0.29520 -0.23634 -0.06353 0.24539 0.06434 0.22871 0.18074 -0.11093 0.17879 -0.08193 0.01156 0.05891 0.09108 0.03726 -0.12127 -0.01560 -0.02696 -0.02362 0.00400 -0.00222 0.00727 -0.03410 0.02046 0.01810 0.00460 -0.01004 0.00413 -0.04690 -0.00304 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22404 0.97461 1.00918 1.08914 0.92323 1.80130 1.78581 1.80186 0.22684 0.22803 0.22739 0.91109 0.71510 0.91202 0.89576 0.57448 0.94789 1.13231 0.85951 0.94659 0.89116 1.23936 1.15530 1.06124 0.48952 0.34367 0.29786 1.15974 0.83030 0.88670 0.75406 0.96410 1.14099 0.82460 -0.08570 0.25664 0.27770 1.17429 0.81378 0.75544 0.37064 0.90886 0.92926 0.79579 -0.18728 -0.18758 0.20048 1.17437 0.81382 0.76522 0.40268 0.91916 0.88141 0.78552 -0.02087 0.13013 0.21411 1.17432 0.81387 0.75557 0.35646 0.92016 0.90987 0.78540 -0.21883 -0.22158 0.21016 1.17435 0.81371 0.74467 0.71106 0.95481 0.81324 0.83625 0.06453 -0.01496 0.27342 1.17434 0.81401 0.75205 0.53378 0.92562 0.94318 0.76493 0.03235 0.16554 0.23930 1.17442 0.81402 0.76844 0.53302 0.90134 0.93616 0.75006 0.23897 0.19359 0.21526 1.17432 0.81418 0.73631 0.69872 0.87076 0.97114 0.77890 0.11035 0.27214 0.07296 1.17438 0.81400 0.75796 0.52709 0.91186 0.96017 0.74813 0.05526 0.12936 0.21958 1.17439 0.81410 0.75643 0.53012 0.94046 0.92825 0.75003 0.05765 0.05464 0.23421 1.17439 0.81412 0.75688 0.52956 0.95186 0.91697 0.75044 0.13434 -0.05033 0.23839 0.51409 0.23393 0.51393 0.22962 0.51277 0.26235 0.51260 0.27329 0.51181 0.21950 0.51769 0.24566 0.51725 0.24406 0.48978 0.16380 -1.9069 -2.0011 0.6993 2.8512 -78.7630 -80.9000 -84.6792 1.0252 5.5150 2.2467 2.6844 0.5474 -3.2318 1.0252 5.5150 2.2467 -117.8968 32.7801 -3.1487 -8.3627 15.0500 17.2791 -4.3042 13.3912 -3.7528 7.3036 -2463.4925 -1006.2553 -140.4146 66.2377 102.9804 90.5768 -7.5647 -16.7879 -8.3951 -492.0488 -450.1281 -197.5155 23.1500 -4.3328 9.8214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s3s4;;s1s4s6;s4;s3s6;s2s6;s5;s8;s11s12;s8;s9;s10;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.334169 0.000000 4.672628 4.705643 0.000000 2.824517 4.530373 2.497774 0.000000 4.155315 5.103735 1.388376 1.456925 0.000000 2.792001 2.495488 2.470872 2.478894 2.817895 0.000000 1.843914 3.217344 2.828831 1.429028 2.442560 1.394555 0.000000 3.172998 5.603404 3.779317 1.430912 2.490287 3.812842 2.539212 0.000000 4.115153 3.526502 1.341863 2.799967 2.336341 1.440482 2.403580 4.228150 0.000000 3.138961 1.473270 3.830730 3.892003 4.334160 1.518611 2.570645 5.109808 2.565987 0.000000 5.312346 6.496325 2.419668 2.487945 1.430623 4.248481 3.757008 2.847509 3.636605 5.764215 0.000000 4.567992 6.861968 4.233607 2.452284 2.845955 4.929605 3.793461 1.396496 5.026402 6.331813 2.451937 0.000000 5.478467 7.249339 3.702838 2.848385 2.455469 5.108343 4.274044 2.457051 4.791174 6.610875 1.396169 1.431008 0.000000 2.720493 5.616633 4.672516 2.183424 3.479956 4.182842 2.794765 1.094338 4.896268 5.261296 3.941845 2.169042 3.453064 0.000000 4.977491 3.685792 2.077616 3.897538 3.319853 2.186608 3.397352 5.325237 1.097617 2.748259 4.496030 6.087973 5.744875 5.982872 0.000000 4.229301 2.047762 3.969221 4.633595 4.778200 2.156253 3.452176 5.953216 2.628140 1.101502 6.173382 7.082371 7.179205 6.222529 2.349789 0.000000 2.958948 2.131997 4.511885 4.225851 4.858159 2.166628 2.858781 5.296452 3.329266 1.109115 6.267881 6.579436 6.997924 5.295652 3.574775 1.797542 0.000000 6.271162 7.092059 2.601508 3.465280 2.163004 4.843662 4.604508 3.941161 3.938334 6.319012 1.094018 3.458676 2.184088 5.035461 4.593306 6.561718 6.896901 0.000000 5.166598 7.722184 5.328482 3.444663 3.941070 5.914972 4.692900 2.160577 6.102140 7.260821 3.437402 1.095193 2.189433 2.497631 7.171622 8.068218 7.437402 4.360564 0.000000 6.538488 8.320001 4.581711 3.943424 3.448901 6.175097 5.369132 3.441581 5.759817 7.684673 2.163682 2.190191 1.095147 4.349058 6.655557 8.216595 8.079906 2.526837 2.512830 0.000000 2.655276 0.992460 5.026318 4.331868 5.158719 2.744232 3.017690 5.203132 3.982370 2.017572 6.512738 6.518697 7.087884 5.047484 4.363979 2.873447 2.361124 7.231349 7.284671 8.164455 0.000000 1.2700321 0.5301445 0.3858813 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24606 LenC2= 4508 LenP2D= 15509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.46D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.907240357717 -974.882044206985 0.025196150732 -975.053776806930 -0.171732599945 -975.073171623527 -0.019394816597 -975.118834851001 -0.045663227474 -975.122663716587 -0.003828865586 -975.122877257217 -0.000213540630 -975.122914695653 -0.000037438436 -975.122922824331 -0.000008128678 -975.122919367614 0.000003456717 -975.122919340377 0.000000027237 -975.122919484396 -0.000000144020 -975.122919581618 -0.000000097222 -975.122919593169 -0.000000011551 -975.122919593545 -0.000000000376 -975.122919593631 -0.000000000086 -975.122919593659 -0.000000000028 -975.122919594 17 9.719113235322e+02 -3.962228350936e+03 1.180421759125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50214617e-01 -7.87275292e-01 2.75134307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015941233 -0.047598221 -0.000549623 0.016489524 0.000271267 -0.025216371 -0.015431786 0.009561845 -0.001748378 -0.000364645 -0.008253114 -0.001138146 0.001776562 0.016666134 0.000975610 0.009837243 0.019428499 0.008004373 -0.021649490 0.026328109 0.000131960 0.014475890 -0.007030997 0.000888225 0.006973774 -0.006300225 0.000777637 0.006182729 0.004896519 0.012913462 0.013904531 0.013163158 0.001529369 -0.016475814 0.001744802 -0.001114243 -0.015844303 -0.010733748 -0.001546451 0.000821421 -0.002196560 -0.000068741 -0.000583197 -0.001592756 0.000364568 -0.007355631 -0.002250933 0.003701309 -0.002815983 0.001623856 0.004603581 0.001259602 0.001400780 0.000143024 -0.001668969 -0.003393034 -0.000216516 -0.002934384 0.001572670 -0.000219465 -0.002538305 -0.007308050 -0.002215184 0.047598221 0.010990641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.132740394535 -975.132897490484 -0.000157095949 -975.132886868212 0.000010622272 -975.132902092691 -0.000015224480 -975.132908778040 -0.000006685349 -975.132907149806 0.000001628234 -975.132909162541 -0.000002012735 -975.132909143325 0.000000019215 -975.132909168902 -0.000000025577 -975.132909169376 -0.000000000474 -975.132909169470 -0.000000000094 -975.132909169487 -0.000000000016 -975.132909169 12 9.713204600658e+02 -3.936906139364e+03 1.168139240973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730799 -18.766053 -14.014657 -9.994204 -9.963827 -9.962508 -9.956109 -9.950350 -9.945710 -9.929312 -9.928953 -9.928059 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97492 1.00966 1.08923 0.93021 1.80040 1.78487 1.80204 0.22734 0.22875 0.22773 0.89429 0.69477 0.90995 0.91634 0.63110 0.96995 1.13239 0.85945 0.95024 0.90983 1.25489 1.08392 1.08642 0.50636 0.29026 0.35459 1.15978 0.83025 0.88974 0.76668 0.95700 1.13274 0.82564 -0.07790 0.24867 0.27798 1.17433 0.81381 0.75588 0.39242 0.90534 0.91957 0.79334 -0.19642 -0.20175 0.20471 1.17440 0.81383 0.76593 0.40846 0.92004 0.87114 0.78362 -0.02902 0.14195 0.21746 1.17437 0.81390 0.75719 0.37024 0.91681 0.89998 0.78031 -0.21168 -0.23624 0.21128 1.17452 0.81370 0.74317 0.76022 0.93758 0.76247 0.82248 0.04397 -0.00020 0.26242 1.17437 0.81403 0.75242 0.55018 0.91669 0.93979 0.76021 0.04386 0.16418 0.23941 1.17443 0.81403 0.76897 0.53058 0.89654 0.93312 0.75105 0.24137 0.19504 0.22179 1.17437 0.81417 0.73526 0.70288 0.85833 0.95824 0.78551 0.11563 0.25989 0.08842 1.17440 0.81401 0.75771 0.54025 0.90719 0.95488 0.74539 0.04680 0.12493 0.22321 1.17442 0.81412 0.75657 0.53907 0.93143 0.92471 0.74564 0.05879 0.05239 0.23842 1.17442 0.81414 0.75694 0.54178 0.94655 0.90972 0.74531 0.13354 -0.04078 0.24024 0.51175 0.23319 0.51466 0.23004 0.51563 0.25690 0.51079 0.26851 0.51087 0.22179 0.51493 0.25027 0.51473 0.24806 0.48445 0.16860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C C C H H H H H H H H -0.059403 -0.428353 -0.010586 0.438769 -0.067813 0.523850 -0.320322 -0.355146 -0.526921 -0.492705 -0.288788 -0.235574 -0.221863 0.255062 0.255304 0.227475 0.220708 0.267340 0.234809 0.237206 0.346949 0.00000 -7.95320726e-01 -6.33419566e-01 4.11811629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0215 -1.6100 1.0467 2.7882 -77.5399 -80.8285 -86.0059 1.5558 6.6683 2.1088 3.9182 0.6296 -4.5478 1.5558 6.6683 2.1088 -116.9345 36.2488 2.2956 -7.2781 15.8350 21.3800 -7.2394 15.1244 -3.9505 6.2594 -2494.1281 -1054.3284 -144.5460 78.1924 118.8852 105.7250 -18.5593 -0.5580 -24.1433 -497.3157 -469.9822 -205.9296 18.4241 -3.9258 17.3334 0 -975.1329092 7.307E-9 1.673E-4 2.9130776,0.4681104,-3.381188,1.1566724,4.9577542,1.5678128 C01 [X(C10H8Cl1N1O1)] -0.7953207 -0.6334196 0.4118116 @ -0.000160942 0.000285333 0.000038870 -0.000092504 0.000042493 0.000297615 0.000042744 0.000064892 0.000054913 -0.000119955 0.000372409 -0.000007304 0.000013989 -0.000151254 0.000059975 -0.000194553 0.000231165 0.000160689 0.000313799 -0.000721220 -0.000088604 0.000048767 -0.000073810 0.000002475 -0.000073748 0.000054635 -0.000165657 0.000355210 -0.000143156 -0.000589761 0.000011655 0.000068669 -0.000010006 -0.000001887 -0.000086832 0.000002889 -0.000090976 0.000081361 -0.000012147 -0.000001498 -0.000015862 0.000008257 0.000029189 -0.000036081 0.000066352 -0.000068217 -0.000010292 0.000063856 -0.000003770 0.000038214 0.000172159 0.000045099 0.000022232 0.000004983 -0.000047237 0.000014253 -0.000000223 -0.000025277 -0.000026397 0.000003899 0.000020112 -0.000010754 -0.000063230 185.56609999999995 AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s3s4;;s1s4s6;s4;s3s6;s2s6;s5;s8;s11s12;s8;s9;s10;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000224397 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s3s4;;s1s4s6;s4;s3s6;s2s6;s5;s8;s11s12;s8;s9;s10;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31791.inp" -scrdir="/scratch/" chk=000224397-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 000224397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 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 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| 0.000650 0.000161 0.023583 0.006655 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.403769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.3135269454 154 356 154 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s3s4;;s1s4s6;s4;s3s6;s2s6;s5;s8;s11s12;s8;s9;s10;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.334169 0.000000 4.672628 4.705643 0.000000 2.824516 4.530373 2.497774 0.000000 4.155315 5.103736 1.388376 1.456926 0.000000 2.792001 2.495489 2.470872 2.478894 2.817895 0.000000 1.843913 3.217344 2.828831 1.429029 2.442561 1.394555 0.000000 3.172998 5.603405 3.779316 1.430911 2.490287 3.812843 2.539212 0.000000 4.115152 3.526502 1.341863 2.799968 2.336341 1.440482 2.403580 4.228150 0.000000 3.138960 1.473270 3.830730 3.892004 4.334161 1.518611 2.570646 5.109809 2.565987 0.000000 5.312345 6.496326 2.419668 2.487946 1.430623 4.248481 3.757008 2.847509 3.636605 5.764216 0.000000 4.567992 6.861968 4.233607 2.452284 2.845955 4.929605 3.793462 1.396495 5.026402 6.331813 2.451937 0.000000 5.478467 7.249340 3.702838 2.848385 2.455469 5.108343 4.274044 2.457051 4.791174 6.610876 1.396168 1.431009 0.000000 2.720492 5.616634 4.672516 2.183424 3.479956 4.182841 2.794765 1.094339 4.896268 5.261296 3.941846 2.169043 3.453065 0.000000 4.977490 3.685792 2.077616 3.897539 3.319854 2.186608 3.397352 5.325238 1.097618 2.748259 4.496030 6.087973 5.744875 5.982872 0.000000 4.229301 2.047762 3.969221 4.633595 4.778200 2.156253 3.452176 5.953216 2.628140 1.101502 6.173382 7.082371 7.179205 6.222528 2.349789 0.000000 2.958948 2.131996 4.511885 4.225852 4.858159 2.166628 2.858781 5.296453 3.329265 1.109114 6.267881 6.579436 6.997925 5.295652 3.574775 1.797541 0.000000 6.271161 7.092060 2.601508 3.465280 2.163004 4.843662 4.604508 3.941161 3.938334 6.319012 1.094018 3.458676 2.184088 5.035462 4.593306 6.561718 6.896901 0.000000 5.166598 7.722185 5.328483 3.444663 3.941070 5.914972 4.692900 2.160577 6.102140 7.260821 3.437402 1.095193 2.189434 2.497631 7.171623 8.068218 7.437402 4.360564 0.000000 6.538488 8.320002 4.581712 3.943424 3.448901 6.175097 5.369133 3.441581 5.759817 7.684673 2.163682 2.190191 1.095147 4.349059 6.655558 8.216595 8.079907 2.526838 2.512830 0.000000 2.655277 0.992460 5.026318 4.331869 5.158719 2.744232 3.017690 5.203133 3.982370 2.017572 6.512738 6.518698 7.087884 5.047484 4.363979 2.873447 2.361123 7.231349 7.284671 8.164456 0.000000 C10H8ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;s3s4;;s1s4s6;s4;s3s6;s2s6;s5;s8;s11s12;s8;s9;s10;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2700323 0.5301445 0.3858813 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= 4851 NPrTT= 24606 LenC2= 4508 LenP2D= 15509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.46D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.936065788385 -974.644926974664 0.291138813721 -975.029192417487 -0.384265442822 -975.102747900312 -0.073555482825 -975.122168314755 -0.019420414443 -975.132009235697 -0.009840920942 -975.132785778223 -0.000776542527 -975.132826554089 -0.000040775866 -975.132847590858 -0.000021036769 -975.132928608051 -0.000081017193 -975.132928129487 0.000000478565 -975.132928918941 -0.000000789454 -975.132928969782 -0.000000050841 -975.132929020536 -0.000000050755 -975.132929022347 -0.000000001810 -975.132929022573 -0.000000000226 -975.132929022562 0.000000000011 -975.132929022576 -0.000000000014 -975.132929023 18 9.713204272267e+02 -3.936906050321e+03 1.168139167126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 4.87D+02 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 1.06D+02 1.99D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 9.41D-01 1.43D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 6.88D-04 2.67D-03. 51 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 1.32D-07 3.64D-05. 11 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 1.71D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 2.28D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.454 -8.488 140.515 -5.620 2.382 56.684 376.821 -21.658 324.370 -14.412 4.924 87.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.200S Sat Dec 2 12:38:13 2017 -100.73080 -18.76605 -14.01466 -9.99421 -9.96383 -9.96251 -9.95611 -9.95036 -9.94571 -9.92931 -9.92895 -9.92806 -9.92301 -9.20969 -7.03495 -7.02206 -7.02162 -0.93298 -0.88666 -0.81901 -0.78861 -0.73992 -0.71089 -0.69338 -0.63855 -0.59854 -0.57504 -0.55259 -0.49775 -0.48896 -0.46796 -0.45251 -0.42660 -0.40860 -0.40735 -0.39480 -0.38834 -0.38374 -0.37428 -0.33835 -0.33557 -0.32890 -0.32169 -0.30117 -0.28577 -0.27272 -0.24763 -0.23334 -0.22479 -0.21705 -0.10388 -0.07017 -0.04381 -0.03523 0.01238 0.05687 0.09200 0.10480 0.10672 0.11996 0.12477 0.12775 0.13262 0.14560 0.16426 0.16981 0.17201 0.19636 0.21256 0.22435 0.23120 0.24003 0.24562 0.25928 0.26894 0.27857 0.29200 0.30497 0.31471 0.32281 0.32792 0.33760 0.34377 0.34803 0.35559 0.36158 0.36666 0.38333 0.38423 0.39602 0.40473 0.41928 0.42780 0.43189 0.45754 0.48499 0.48576 0.50588 0.50899 0.53272 0.57163 0.58478 0.60507 0.62056 0.62908 0.64009 0.65975 0.66668 0.68975 0.69759 0.70542 0.73837 0.77603 0.77906 0.82568 0.84096 0.86022 0.91058 0.93549 0.95825 0.96283 0.96459 0.97945 1.00639 1.01858 1.10263 1.11407 1.11991 1.13143 1.17825 1.20289 1.22548 1.28714 1.30892 1.43939 1.48312 1.61361 5.86596 5.89314 5.94791 8.84075 22.24236 22.45508 22.54481 22.55805 22.56329 22.59642 22.64298 22.66757 22.73035 22.76161 31.53663 41.47294 217.74992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C C C H H H H H H H H -0.059423 -0.428373 -0.010570 0.438765 -0.067844 0.523907 -0.320373 -0.355130 -0.526878 -0.492582 -0.288804 -0.235552 -0.221907 0.255043 0.255293 0.227457 0.220677 0.267340 0.234786 0.237220 0.346950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.059423 -0.081424 -0.010570 0.438765 -0.067844 0.523907 -0.320373 -0.100087 -0.271585 -0.044448 -0.021464 -0.000766 0.015313 0.00000 -7.14630941e-01 7.05204754e-01 -4.42222501e-01 1.89454202e+02 -8.48786830e+00 1.40514657e+02 -5.62011196e+00 2.38177963e+00 5.66841549e+01 -7.0352 -0.0026 -0.0021 -0.0005 6.5721 10.1954 67.9646 81.1897 116.5992 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 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