Gaussian 09 GINC-KIMIK2029 CBGUSER 000217657 EM64L-G09RevD.01 30-Nov-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 198.19909999999993 0 1 AuxInfo=1/0/N:10,9,7,8,12,11,6,3,4,5,2,1/CRV:4.3,5.3,6.3,8.1,10.1,11.1/rA:19SS1O1OO1NCC3CCC3C3HHHHHHH/rB:;;;;;s6;s3s6;s1s8;s7;s1s2s6;s4s5s7;s7;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18590.inp" -scrdir="/scratch/" chk=000217657.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 000217657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 9 11 11 8 12 19 12 7 8 11 10 12 13 9 14 15 16 17 18 1.8092 1.7737 1.6143 1.203 1.3712 0.9983 1.206 1.49 1.4511 1.3907 1.5238 1.5338 1.1372 1.5034 1.1127 1.1115 1.1014 1.0975 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 7 7 8 6 6 6 10 10 12 3 3 6 1 1 1 8 8 14 7 7 7 16 16 17 1 1 2 4 4 5 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 19 8 11 11 10 12 13 12 13 13 6 9 9 8 14 15 14 15 15 16 17 18 17 18 18 2 6 6 5 7 7 94.7386 112.3265 121.4356 121.1241 117.2415 111.8662 111.7921 108.6859 109.4255 108.9021 105.9573 122.2855 126.5325 111.1756 107.3208 110.8939 111.0778 110.6788 111.0372 105.8834 110.7135 111.5559 112.6047 107.6444 106.7354 107.3204 122.7887 109.4822 127.7222 120.3808 112.3788 127.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 19 19 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 12 12 12 13 13 13 6 6 10 10 13 13 3 3 3 6 6 6 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 8 14 15 2 6 5 7 10 12 13 10 12 13 3 9 3 9 1 2 1 2 16 17 18 16 17 18 16 17 18 4 5 4 5 4 5 1 14 15 1 14 15 1.0934 -119.9034 122.6398 179.0378 -1.853 0.9171 178.6743 -52.3388 70.7811 -172.618 132.9263 -103.9537 12.6471 4.5586 -176.3114 179.4896 -1.3804 177.1326 -3.8143 2.1848 -178.762 -179.747 -59.8923 60.8526 55.8028 175.6575 -63.5976 -59.5941 60.2606 -178.9945 12.1441 -170.285 136.6375 -45.7916 -106.0973 71.4736 178.9902 -59.8775 57.4184 -0.0944 121.0379 -121.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4138 LenP2D= 13872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00444 0.00472 0.00599 0.00973 0.01412 0.02067 0.02758 0.03888 0.04326 0.04548 0.05324 0.05547 0.05662 0.05839 0.06557 0.07263 0.10862 0.11406 0.15264 0.15820 0.16003 0.16078 0.18349 0.19190 0.21145 0.23487 0.24304 0.25066 0.25168 0.25399 0.26064 0.27314 0.27571 0.29445 0.30074 0.30801 0.31419 0.32304 0.32417 0.33457 0.33509 0.33999 0.34099 0.36974 0.46072 0.46848 0.48004 0.48557 0.90568 1.01570 RFO step: Lambda=-1.22935887D-06. 1 2 3 0.00109987 0.00000148 0.00000000 0.00000491 0.00000482 0.00000482 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 3.56694 3.44791 3.17881 2.36951 2.63943 1.87978 2.35470 2.80595 2.67564 2.65384 2.90973 2.90023 2.10043 2.87980 2.08097 2.08056 2.08257 2.08419 2.08187 1.60299 1.90889 2.08993 2.12209 2.07110 1.95835 1.94788 1.82554 1.95515 1.90809 1.86124 2.15334 2.17470 1.95509 1.87141 1.91621 1.92013 1.91722 1.92531 1.91322 1.90720 1.91643 1.93725 1.90180 1.88583 1.91474 2.14690 1.92385 2.21243 2.14965 1.95082 2.17940 0.02027 -2.06185 2.11435 3.13469 -0.01085 0.05219 3.11011 -1.26766 0.94321 2.94902 1.86283 -2.20948 -0.20367 -0.00146 -3.13287 -3.13227 0.01950 -3.13353 0.00393 -0.00292 3.13454 -3.13461 -1.04960 1.07050 0.94163 3.02664 -1.13645 -1.11756 0.96745 3.08754 0.56764 -2.65932 2.78026 -0.44670 -1.41605 1.64018 3.12650 -1.07521 1.03573 -0.02542 2.05605 -2.11618 -0.00009 0.00012 0.00022 0.00019 0.00005 0.00007 -0.00014 -0.00028 -0.00008 -0.00006 0.00015 -0.00017 0.00011 -0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00006 -0.00002 -0.00013 -0.00010 0.00003 0.00006 0.00003 -0.00007 0.00001 0.00006 -0.00002 -0.00002 0.00019 -0.00017 -0.00002 0.00003 0.00002 -0.00001 -0.00010 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00009 -0.00006 0.00014 -0.00004 0.00010 -0.00007 -0.00006 0.00004 -0.00002 0.00005 0.00003 0.00003 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00005 0.00000 0.00008 -0.00006 0.00008 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00007 -0.00001 0.00006 -0.00001 -0.00007 -0.00009 -0.00009 0.00007 0.00005 0.00005 0.00033 -0.00014 -0.00005 0.00010 -0.00054 0.00006 0.00019 -0.00032 -0.00007 -0.00007 0.00039 -0.00048 0.00024 -0.00002 -0.00008 -0.00001 -0.00010 -0.00002 -0.00012 0.00000 -0.00013 -0.00012 0.00011 0.00000 0.00015 0.00009 0.00005 0.00020 -0.00039 -0.00014 0.00033 -0.00048 0.00011 -0.00014 0.00019 -0.00050 0.00009 -0.00003 0.00039 -0.00013 -0.00028 -0.00001 0.00002 0.00036 0.00005 -0.00015 0.00005 0.00006 -0.00016 0.00047 -0.00036 -0.00199 -0.00212 -0.00240 0.00179 0.00107 -0.00001 -0.00057 0.00163 0.00209 0.00200 0.00197 0.00244 0.00234 0.00141 -0.00156 0.00108 -0.00190 -0.00007 -0.00082 0.00027 -0.00048 0.00057 0.00035 0.00022 0.00017 -0.00005 -0.00018 0.00047 0.00025 0.00012 0.00068 0.00012 0.00111 0.00055 0.00066 0.00010 -0.00052 -0.00033 0.00020 0.00249 0.00268 0.00320 -0.00054 0.00050 0.00045 0.00011 0.00058 0.00009 -0.00029 -0.00041 -0.00027 -0.00007 0.00008 -0.00014 0.00011 -0.00004 0.00013 -0.00009 -0.00002 -0.00005 -0.00008 -0.00003 -0.00057 -0.00025 0.00005 0.00020 0.00026 -0.00062 -0.00008 0.00016 0.00033 -0.00006 0.00029 -0.00016 -0.00010 0.00019 -0.00036 0.00073 -0.00067 0.00012 -0.00001 -0.00020 0.00012 0.00004 -0.00013 0.00018 -0.00001 -0.00016 -0.00024 0.00040 -0.00003 -0.00029 0.00016 -0.00059 0.00030 0.00008 0.00003 0.00038 0.00089 -0.00117 -0.00391 -0.00399 -0.00440 -0.00371 -0.00379 -0.00419 0.00218 -0.00026 0.00198 -0.00046 -0.00022 0.00014 -0.00003 0.00034 0.00027 0.00006 0.00015 0.00077 0.00056 0.00065 0.00053 0.00032 0.00041 0.00004 -0.00208 0.00002 -0.00211 0.00048 -0.00165 -0.00179 -0.00249 -0.00285 0.00069 -0.00001 -0.00038 -0.00020 0.00036 0.00040 0.00021 0.00004 0.00015 -0.00009 -0.00073 -0.00034 -0.00014 0.00047 -0.00061 0.00036 -0.00006 0.00005 -0.00010 -0.00012 -0.00008 -0.00019 -0.00002 -0.00070 -0.00036 0.00017 0.00020 0.00041 -0.00053 -0.00003 0.00036 -0.00006 -0.00020 0.00064 -0.00063 0.00003 0.00005 -0.00017 0.00022 -0.00058 0.00009 0.00038 -0.00033 -0.00016 0.00003 -0.00011 0.00054 0.00004 -0.00030 -0.00018 0.00048 -0.00020 0.00018 -0.00020 -0.00258 -0.00182 -0.00232 0.00182 0.00145 0.00089 -0.00174 -0.00228 -0.00190 -0.00240 -0.00173 -0.00135 -0.00185 0.00358 -0.00182 0.00305 -0.00235 -0.00029 -0.00068 0.00024 -0.00014 0.00084 0.00041 0.00037 0.00094 0.00051 0.00047 0.00100 0.00057 0.00053 0.00072 -0.00196 0.00113 -0.00156 0.00114 -0.00155 -0.00231 -0.00282 -0.00266 0.00317 0.00267 0.00283 3.56673 3.44827 3.17921 2.36971 2.63947 1.87994 2.35461 2.80523 2.67530 2.65369 2.91019 2.89961 2.10078 2.87974 2.08102 2.08046 2.08244 2.08412 2.08168 1.60297 1.90819 2.08957 2.12226 2.07130 1.95876 1.94735 1.82551 1.95551 1.90803 1.86104 2.15398 2.17408 1.95512 1.87146 1.91603 1.92035 1.91663 1.92540 1.91360 1.90687 1.91627 1.93728 1.90168 1.88637 1.91479 2.14661 1.92366 2.21290 2.14945 1.95100 2.17920 0.01769 -2.06367 2.11203 3.13650 -0.00940 0.05308 3.10837 -1.26994 0.94131 2.94662 1.86110 -2.21083 -0.20553 0.00212 -3.13469 -3.12923 0.01714 -3.13382 0.00325 -0.00267 3.13440 -3.13376 -1.04919 1.07087 0.94257 3.02714 -1.13598 -1.11656 0.96802 3.08808 0.56836 -2.66128 2.78138 -0.44826 -1.41491 1.63863 3.12418 -1.07803 1.03307 -0.02225 2.05872 -2.11336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000078 0.005527 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.853931e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 9 11 11 8 12 19 12 7 8 11 10 12 13 9 14 15 16 17 18 1.8875 1.8246 1.6822 1.2539 1.3967 0.9947 1.2461 1.4848 1.4159 1.4043 1.5398 1.5347 1.1115 1.5239 1.1012 1.101 1.102 1.1029 1.1017 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 9 12 7 7 8 6 6 6 10 10 12 3 3 6 1 1 1 8 8 14 7 7 7 16 16 17 1 1 2 4 4 5 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 19 8 11 11 10 12 13 12 13 13 6 9 9 8 14 15 14 15 15 16 17 18 17 18 18 2 6 6 5 7 7 91.8446 109.3715 119.7444 121.587 118.6656 112.2051 111.6053 104.5957 112.0217 109.3254 106.6413 123.3773 124.6013 112.0186 107.2237 109.7905 110.0152 109.8484 110.3122 109.6195 109.2746 109.8034 110.9964 108.9648 108.0502 109.7068 123.0086 110.2283 126.7627 123.1656 111.774 124.8703 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 11 9 9 19 19 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 12 12 12 13 13 13 6 6 10 10 13 13 3 3 3 6 6 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 11 11 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 8 14 15 2 6 5 7 10 12 13 10 12 13 3 9 3 9 1 2 1 2 16 17 18 16 17 18 16 17 18 4 5 4 5 4 5 1 14 15 1 14 1.1616 -118.1354 121.1431 179.6043 -0.6219 2.9901 178.1963 -72.6317 54.042 168.9663 106.7325 -126.5938 -11.6696 -0.0834 -179.5002 -179.4661 1.1171 -179.538 0.2252 -0.1672 179.596 -179.5997 -60.1376 61.3351 53.9513 173.4135 -65.1139 -64.0315 55.4306 176.9033 32.5235 -152.3677 159.2971 -25.5941 -81.1336 93.9752 179.135 -61.6052 59.3432 -1.4566 117.8032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.19909999999993 AuxInfo=1/0/N:10,9,7,8,12,11,6,3,4,5,2,1/CRV:4.3,5.3,6.3,8.1,10.1,11.1/rA:19SS1O1OO1NCC3CCC3C3HHHHHHH/rB:;;;;;s6;s3s6;s1s8;s7;s1s2s6;s4s5s7;s7;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.975354 0.000000 3.855279 5.012764 0.000000 4.377183 4.071438 3.278447 0.000000 6.045892 4.996739 4.140590 2.237690 0.000000 2.593278 2.699396 2.327652 2.626580 3.658833 0.000000 4.032205 3.149629 2.883454 2.415440 2.458364 1.489994 0.000000 2.674448 3.980703 1.203026 3.060326 4.306418 1.451124 2.565376 0.000000 1.809173 4.220208 2.420857 4.039703 5.653348 2.437601 3.849447 1.503353 0.000000 4.983624 4.370942 2.898841 3.590196 2.955327 2.496645 1.523794 3.051840 4.459723 0.000000 1.773665 1.614254 3.540100 3.340861 4.616701 1.390660 2.509203 2.426348 2.636127 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-0.01779 -0.00525 -0.01319 -0.03672 -0.03301 0.01237 0.03141 0.03229 0.00763 0.00303 -0.05277 0.03620 0.07684 0.00058 -0.01324 -0.00501 -0.02352 0.00230 0.00167 0.01263 -0.00565 -0.06034 -0.01607 -0.17488 1.30346 0.25428 -0.01481 0.44979 -0.18776 -0.12111 -0.35684 0.39163 -0.18963 0.18443 0.19614 0.55371 0.24955 -0.16247 0.14289 -0.21076 -0.26859 0.03516 0.05249 0.05803 0.12032 0.17694 -0.26636 -0.41713 -0.17681 0.05626 0.18657 0.10620 -0.28388 0.23457 -0.46548 0.51093 0.07077 0.10961 -0.04380 -0.03310 0.04635 -0.00534 -0.05618 0.00177 -0.07318 0.03426 0.11511 0.11466 -0.05757 0.09749 -0.04566 -0.49168 0.27307 -0.74266 1.01231 0.74494 -0.44409 1.22589 0.09039 -0.44574 0.39683 -0.44003 0.38975 -0.33352 -0.00885 -0.37912 -0.16977 -0.26617 0.01307 -0.23688 -0.03952 -0.49627 -0.09064 -0.29089 -0.11703 -0.35357 0.00690 0.01089 -0.01825 0.01009 -0.00499 -0.01548 -0.01635 -0.00722 -0.01030 0.02045 -0.00584 -0.06405 0.00468 0.03520 -0.02657 -0.00007 -0.00346 -0.00025 -0.00383 -0.00153 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74108 1.22729 0.97828 1.00714 1.09346 0.83466 1.79804 1.78911 1.80897 0.21023 0.21187 0.20876 0.70402 0.58798 0.84023 0.52695 0.23047 0.83153 0.74103 1.22738 0.97719 1.00899 1.07198 0.85910 1.80808 1.79136 1.79829 0.20946 0.21306 0.21166 0.82244 0.59760 0.68601 0.85208 0.23124 0.71712 1.13244 0.85919 0.97495 0.83914 1.17909 1.20511 1.02833 0.29637 0.31103 0.34008 1.13230 0.85945 0.95024 0.87280 1.21112 1.24444 1.01235 0.42128 0.48727 0.22181 1.13246 0.85920 0.97593 0.82929 1.07982 1.04203 1.28739 0.18922 0.36160 0.43567 1.15927 0.83096 0.82868 0.69569 0.97202 0.97186 1.12056 0.13252 0.02581 0.38744 1.17434 0.81409 0.73490 0.58544 0.75464 0.95363 0.89349 0.00227 0.14598 0.05577 1.17452 0.81405 0.79844 0.17452 0.90155 0.83737 0.76082 -0.00017 0.06532 0.10452 1.17417 0.81417 0.71364 0.84981 0.87580 0.88821 0.96052 0.12814 0.12766 0.30615 1.17417 0.81436 0.72209 0.71309 0.93266 0.94788 0.85703 0.21387 0.21227 0.13562 1.17445 0.81411 0.78892 0.60282 0.84920 0.96423 0.78028 0.24841 0.07379 0.28379 1.17460 0.81395 0.81167 0.19410 0.89001 0.73458 0.83708 0.09456 0.16384 0.08931 0.48709 0.23848 0.49635 0.19481 0.49706 0.19836 0.50660 0.23781 0.51107 0.25585 0.50402 0.21964 0.46667 0.14532 -1.0856 -2.3057 -0.2845 2.5643 -91.1199 -90.2634 -76.6142 8.8899 -3.0280 4.0739 -5.1207 -4.2642 9.3849 8.8899 -3.0280 4.0739 59.9485 -65.8622 -3.0871 26.6312 -51.6382 0.5855 49.3842 -25.1144 -0.7376 0.7312 -1988.1551 -1050.6876 -389.5210 61.7571 -77.3291 92.4447 45.6175 -113.1853 38.4593 -455.3303 -337.0551 -238.4376 20.6162 -22.8574 17.9982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.19909999999993 AuxInfo=1/0/N:10,9,7,8,12,11,6,3,4,5,2,1/CRV:4.3,5.3,6.3,8.1,10.1,11.1/rA:19SS1O1OO1NCC3CCC3C3HHHHHHH/rB:;;;;;s6;s3s6;s1s8;s7;s1s2s6;s4s5s7;s7;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.082630 0.000000 3.980966 5.107534 0.000000 4.691548 4.441637 3.075649 0.000000 6.219035 5.429438 3.605086 2.325448 0.000000 2.659531 2.762165 2.351680 2.706738 3.641075 0.000000 4.095664 3.189952 2.852687 2.428286 2.468752 1.484847 0.000000 2.754744 4.032101 1.253889 3.016898 4.026829 1.415885 2.509106 0.000000 1.887541 4.326760 2.462673 4.123923 5.498492 2.438226 3.836690 1.523922 0.000000 4.945772 4.085143 3.224987 3.755219 2.903126 2.510723 1.539760 3.188389 4.533839 0.000000 1.824557 1.682153 3.594445 3.613343 4.825485 1.404350 2.522190 2.425816 2.667119 3.506917 0.000000 5.011652 4.361458 2.896015 1.396727 1.246056 2.497673 1.534734 3.010498 4.416914 2.549198 3.641651 0.000000 4.300987 2.547719 3.903545 2.830739 2.985245 2.066881 1.111499 3.369286 4.492771 2.176932 2.514041 2.137261 0.000000 2.486562 5.007304 2.816501 4.147588 5.799423 3.156332 4.473277 2.162073 1.101204 5.336040 3.399936 4.736989 5.123509 0.000000 2.489488 5.038321 2.810568 5.057763 6.162525 3.183370 4.501938 2.167801 1.100983 4.881829 3.426929 5.178067 5.230248 1.799723 0.000000 5.965148 4.734572 4.051361 4.100386 2.652800 3.450637 2.169248 4.168169 5.574617 1.102047 4.411953 2.740422 2.527030 6.313718 5.955944 0.000000 4.787600 3.753433 3.866734 4.580316 3.960883 2.769403 2.176685 3.573861 4.677373 1.102908 3.388097 3.496973 2.479092 5.616990 4.911735 1.794695 0.000000 5.111633 4.876856 2.648723 3.989668 3.093446 2.796348 2.190931 2.954098 4.314428 1.101680 3.976150 2.854897 3.100515 5.084600 4.492201 1.783419 1.802652 0.000000 5.585987 5.382267 3.643015 0.994739 2.411168 3.676105 3.295009 3.816818 4.890760 4.486447 4.597503 1.965208 3.682052 4.760728 5.801903 4.677582 5.401399 4.635708 0.000000 1.0230856 0.5796480 0.4562215 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4112 LenP2D= 13790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.41D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1308.33580389739 -1307.90661325934 0.429190638045 -1308.34650516479 -0.439891905442 -1308.59194424264 -0.245439077853 -1308.58992986514 0.002014377494 -1308.60095980513 -0.011029939983 -1308.61398541737 -0.013025612247 -1308.61428252643 -0.000297109054 -1308.61430344419 -0.000020917757 -1308.61431011772 -0.000006673538 -1308.61438442216 -0.000074304441 -1308.61438419357 0.000000228597 -1308.61438455319 -0.000000359626 -1308.61438482658 -0.000000273387 -1308.61438486655 -0.000000039968 -1308.61438486879 -0.000000002247 -1308.61438486915 -0.000000000360 -1308.61438486919 -0.000000000039 -1308.61438486920 -0.000000000007 -1308.61438487 19 1.305019609724e+03 -4.960731442304e+03 1.412720836766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.27125133e-01 -9.07132853e-01 -1.11937920e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.036665776 0.011287609 -0.012353942 0.002083561 0.054207797 -0.001828863 0.045175447 -0.055781618 0.012954042 -0.019880867 -0.008625532 -0.021279864 0.065722229 0.011161982 0.016383783 0.006498398 -0.005399441 0.001035087 -0.000839191 0.004922820 0.000211157 -0.024040326 0.057914889 -0.008190217 -0.006185069 -0.027571312 -0.002167782 0.008846274 -0.007705996 0.015384532 0.007653875 -0.033835843 0.005157409 -0.046854845 -0.004273286 -0.007823171 -0.005596661 -0.016398075 -0.004343478 0.003400896 0.004575039 0.004034897 0.004845440 0.004221970 -0.000928233 0.000455859 0.003350040 -0.002039788 -0.003766668 0.003126956 0.001669007 -0.000650850 0.002920136 -0.001901966 -0.000201726 0.001901866 0.006027389 0.065722229 0.020862777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1308.63399385336 -1308.63410689607 -0.000113042709 -1308.63410582958 0.000001066490 -1308.63410775367 -0.000001924087 -1308.63410902349 -0.000001269816 -1308.63415011676 -0.000041093276 -1308.63415024231 -0.000000125552 -1308.63414999765 0.000000244663 -1308.63415031096 -0.000000313304 -1308.63415031454 -0.000000003589 -1308.63415031466 -0.000000000115 -1308.63415031475 -0.000000000093 -1308.63415031476 -0.000000000013 -1308.63415031 13 1.304303392659e+03 -4.931991766165e+03 1.398714794102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 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 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 -88.138296 -88.077586 -18.826936 -18.790029 -18.783432 -14.098259 -10.057161 -10.053529 -10.032506 -9.987542 -9.972875 -9.907218 -7.739288 -7.679456 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0.04062 -0.01597 0.00013 -0.00912 0.00026 -0.00742 -0.00138 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74112 1.22723 0.97914 1.00673 1.09925 0.85487 1.79570 1.78888 1.80912 0.21089 0.21216 0.20901 0.66933 0.58010 0.83806 0.51094 0.29178 0.85095 0.74106 1.22733 0.97788 1.00871 1.07857 0.87137 1.80877 1.78925 1.79742 0.20952 0.21318 0.21204 0.82853 0.57260 0.67001 0.88391 0.26304 0.71688 1.13255 0.85911 0.97837 0.86690 1.16020 1.18117 1.02780 0.30079 0.32769 0.36444 1.13236 0.85938 0.95344 0.88945 1.19221 1.25317 1.00236 0.41356 0.49603 0.22296 1.13255 0.85913 0.98024 0.84826 1.05806 1.02373 1.29060 0.20912 0.36625 0.44156 1.15927 0.83095 0.83196 0.68465 0.96938 0.97839 1.12115 0.10206 0.01906 0.39792 1.17434 0.81404 0.73750 0.58068 0.74985 0.95856 0.89782 -0.00273 0.13983 0.05232 1.17456 0.81410 0.79752 0.19553 0.90230 0.83437 0.74160 -0.00993 0.06300 0.13395 1.17426 0.81414 0.71574 0.84893 0.84306 0.86641 0.97212 0.10748 0.14629 0.30872 1.17421 0.81437 0.72500 0.70296 0.93790 0.94620 0.83801 0.20014 0.21639 0.11919 1.17461 0.81412 0.78126 0.64464 0.82702 0.93074 0.75473 0.22940 0.08973 0.28058 1.17468 0.81396 0.80984 0.22649 0.87874 0.72520 0.81769 0.09365 0.17224 0.09141 0.49748 0.23236 0.50083 0.18851 0.50135 0.19332 0.50544 0.24060 0.50872 0.26098 0.50691 0.23727 0.47053 0.14067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O N C C C C C C H H H H H H H 0.324727 0.129918 -0.199021 -0.414909 -0.209505 -0.094785 -0.102194 0.352993 -0.797157 -0.674363 -0.526824 0.196107 0.270156 0.310654 0.305325 0.253954 0.230303 0.255817 0.388803 0.00000 -5.41088451e-01 -6.04119050e-01 -2.55737105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3753 -1.5355 -0.6500 2.1614 -91.4083 -90.3138 -76.8933 11.8847 -2.2488 2.2528 -5.2032 -4.1086 9.3118 11.8847 -2.2488 2.2528 65.1345 -55.2809 -27.0952 28.2950 -36.7315 -16.1213 51.3860 -24.9670 -7.2602 2.1224 -2086.7266 -1056.1034 -388.8526 147.3167 -18.6302 144.4250 -61.6384 -48.5724 -46.7471 -471.6242 -348.0811 -236.4887 -11.8160 1.2162 32.0071 0 -1308.6341503 9.648E-9 1.352E-4 -3.8684154,-3.0546714,6.9230868,8.8359955,-1.6719245,1.6748663 C01 [X(C6H7N1O3S2)] -0.5410885 -0.6041191 -0.2557371 @ -0.000062812 -0.000137424 -0.000054912 -0.000083672 0.000208201 0.000031018 0.000006562 -0.000269871 0.000191678 -0.000101113 0.000086088 -0.000065567 -0.000132397 0.000084778 -0.000020935 -0.000015875 0.000029656 0.000065517 -0.000098976 -0.000242281 -0.000184720 0.000178921 0.000376481 -0.000430126 -0.000129098 -0.000029340 0.000266577 0.000118042 -0.000108177 0.000217491 0.000274995 -0.000145537 0.000000688 -0.000071777 -0.000115504 0.000119956 -0.000001933 0.000112655 -0.000027480 0.000080954 0.000018066 -0.000032877 0.000025655 0.000011888 -0.000014654 -0.000066256 0.000059761 -0.000028607 0.000014287 0.000002104 -0.000025202 -0.000040185 0.000072379 -0.000012152 0.000104679 -0.000013924 0.000004307 198.19909999999993 AuxInfo=1/0/N:10,9,7,8,12,11,6,3,4,5,2,1/CRV:4.3,5.3,6.3,8.1,10.1,11.1/rA:19SS1O1OO1NCC3CCC3C3HHHHHHH/rB:;;;;;s6;s3s6;s1s8;s7;s1s2s6;s4s5s7;s7;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000217657 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.19909999999993 0 1 AuxInfo=1/0/N:10,9,7,8,12,11,6,3,4,5,2,1/CRV:4.3,5.3,6.3,8.1,10.1,11.1/rA:19SS1O1OO1NCC3CCC3C3HHHHHHH/rB:;;;;;s6;s3s6;s1s8;s7;s1s2s6;s4s5s7;s7;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4626.inp" -scrdir="/scratch/" chk=000217657-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 000217657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000439 0.000138 0.014778 0.004388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.609916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.3394600173 150 340 150 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.19909999999993 AuxInfo=1/0/N:10,9,7,8,12,11,6,3,4,5,2,1/CRV:4.3,5.3,6.3,8.1,10.1,11.1/rA:19SS1O1OO1NCC3CCC3C3HHHHHHH/rB:;;;;;s6;s3s6;s1s8;s7;s1s2s6;s4s5s7;s7;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.082630 0.000000 3.980966 5.107534 0.000000 4.691549 4.441636 3.075649 0.000000 6.219035 5.429437 3.605086 2.325449 0.000000 2.659531 2.762165 2.351680 2.706739 3.641075 0.000000 4.095664 3.189952 2.852687 2.428287 2.468752 1.484847 0.000000 2.754744 4.032101 1.253889 3.016898 4.026829 1.415885 2.509106 0.000000 1.887541 4.326760 2.462672 4.123923 5.498491 2.438226 3.836690 1.523922 0.000000 4.945772 4.085143 3.224986 3.755219 2.903125 2.510723 1.539760 3.188389 4.533838 0.000000 1.824557 1.682153 3.594444 3.613343 4.825485 1.404349 2.522190 2.425815 2.667118 3.506917 0.000000 5.011652 4.361458 2.896015 1.396727 1.246056 2.497673 1.534734 3.010498 4.416914 2.549198 3.641651 0.000000 4.300987 2.547719 3.903545 2.830740 2.985245 2.066881 1.111499 3.369286 4.492770 2.176932 2.514041 2.137261 0.000000 2.486563 5.007304 2.816501 4.147588 5.799423 3.156332 4.473277 2.162073 1.101205 5.336040 3.399936 4.736989 5.123509 0.000000 2.489488 5.038321 2.810567 5.057762 6.162525 3.183369 4.501938 2.167801 1.100983 4.881828 3.426928 5.178067 5.230247 1.799723 0.000000 5.965148 4.734572 4.051361 4.100386 2.652799 3.450638 2.169248 4.168169 5.574616 1.102047 4.411953 2.740423 2.527030 6.313719 5.955944 0.000000 4.787600 3.753432 3.866734 4.580317 3.960882 2.769403 2.176685 3.573861 4.677372 1.102909 3.388097 3.496973 2.479092 5.616990 4.911735 1.794695 0.000000 5.111633 4.876855 2.648723 3.989668 3.093446 2.796348 2.190931 2.954097 4.314427 1.101680 3.976149 2.854897 3.100515 5.084600 4.492200 1.783420 1.802652 0.000000 5.585987 5.382266 3.643015 0.994739 2.411169 3.676105 3.295009 3.816818 4.890759 4.486447 4.597503 1.965208 3.682052 4.760727 5.801902 4.677583 5.401399 4.635708 0.000000 C6H7NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.19909999999993 AuxInfo=1/0/N:10,9,7,8,12,11,6,3,4,5,2,1/CRV:4.3,5.3,6.3,8.1,10.1,11.1/rA:19SS1O1OO1NCC3CCC3C3HHHHHHH/rB:;;;;;s6;s3s6;s1s8;s7;s1s2s6;s4s5s7;s7;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.0230858 0.5796480 0.4562215 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= 4465 NPrTT= 22007 LenC2= 4112 LenP2D= 13790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.41D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1308.33694537251 -1307.20142004882 1.135525323692 -1308.01533267433 -0.813912625516 -1308.59745925050 -0.582126576166 -1308.59628125540 0.001177995095 -1308.63051895225 -0.034237696841 -1308.63327842025 -0.002759468000 -1308.63396888583 -0.000690465586 -1308.63405576170 -0.000086875867 -1308.63406688391 -0.000011122212 -1308.63407737729 -0.000010493382 -1308.63409930617 -0.000021928875 -1308.63409933785 -0.000000031678 -1308.63409927350 0.000000064349 -1308.63409950982 -0.000000236321 -1308.63409953415 -0.000000024334 -1308.63409953462 -0.000000000473 -1308.63409953482 -0.000000000200 -1308.63409953481 0.000000000017 -1308.63409953486 -0.000000000049 -1308.63409953 20 1.304303614876e+03 -4.931992416659e+03 1.398715242230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860748. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.57D-15 1.67D-09 XBig12= 4.57D+02 1.68D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.57D-15 1.67D-09 XBig12= 1.70D+02 2.57D+00. 57 vectors produced by pass 2 Test12= 8.57D-15 1.67D-09 XBig12= 2.81D+00 2.41D-01. 57 vectors produced by pass 3 Test12= 8.57D-15 1.67D-09 XBig12= 2.42D-03 5.84D-03. 47 vectors produced by pass 4 Test12= 8.57D-15 1.67D-09 XBig12= 6.61D-07 6.90D-05. 11 vectors produced by pass 5 Test12= 8.57D-15 1.67D-09 XBig12= 9.91D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 8.57D-15 1.67D-09 XBig12= 2.72D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.937 -5.431 138.362 8.321 -1.095 73.221 260.321 -34.720 352.501 31.797 -14.106 116.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.800S 2017-11-30T08:56:03.000+01:00 -88.13828 -88.07758 -18.82693 -18.79003 -18.78342 -14.09826 -10.05715 -10.05353 -10.03249 -9.98754 -9.97287 -9.90722 -7.73928 -7.67945 -5.76219 -5.75756 -5.74883 -5.70263 -5.69647 -5.69002 -1.03542 -1.00618 -0.95529 -0.93072 -0.79419 -0.74229 -0.72491 -0.65102 -0.63663 -0.60260 -0.57664 -0.52587 -0.47617 -0.46629 -0.45639 -0.43115 -0.42293 -0.41335 -0.39858 -0.39587 -0.36798 -0.36438 -0.35945 -0.35405 -0.34646 -0.34144 -0.33570 -0.29142 -0.26302 -0.25602 -0.24553 -0.23199 -0.21566 -0.11350 -0.06881 -0.05442 -0.04548 -0.00925 0.02370 0.05603 0.06867 0.09755 0.10114 0.11165 0.11715 0.13475 0.15225 0.16004 0.16270 0.16626 0.17599 0.20870 0.21810 0.22299 0.23578 0.24576 0.25882 0.27545 0.27874 0.30684 0.31951 0.33069 0.34442 0.35412 0.36029 0.36441 0.38923 0.40660 0.42865 0.43898 0.44922 0.47200 0.49127 0.50354 0.53340 0.54848 0.55809 0.57409 0.58688 0.59317 0.59761 0.63200 0.66129 0.67360 0.72247 0.74482 0.75471 0.76606 0.78807 0.80542 0.82010 0.84145 0.88561 0.89073 0.90163 0.92024 0.99882 1.02040 1.03603 1.05251 1.09588 1.10697 1.12658 1.13630 1.22340 1.29346 1.40688 1.57763 1.66221 1.72227 5.07502 5.08049 5.10498 5.13842 5.16854 5.18274 7.28911 7.44575 22.32663 22.39307 22.39812 22.54650 22.56434 22.61355 31.44081 41.44223 41.51491 41.53256 191.51815 191.70315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O N C C C C C C H H H H H H H 0.324572 0.129837 -0.199025 -0.414920 -0.209527 -0.094919 -0.102145 0.353049 -0.797023 -0.674488 -0.526595 0.196145 0.270140 0.310639 0.305318 0.253964 0.230343 0.255836 0.388798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O N C C C C C C 0.324572 0.129837 -0.199025 -0.026122 -0.209527 -0.094919 0.167995 0.353049 -0.181065 0.065655 -0.526595 0.196145 0.00000 -4.34412631e-01 -7.22999134e-01 -1.08973780e-01 1.31936729e+02 -5.43142756e+00 1.38362122e+02 8.32061339e+00 -1.09492509e+00 7.32205939e+01 -9.4891 -5.6518 -0.0011 -0.0008 0.0021 7.4907 44.7456 64.0979 77.1084 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 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|A|A|A 44.7304 64.0949 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