Gaussian 09 GINC-KIMIK2107 CBGUSER 000123152 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 86.07090000000001 0 1 AuxInfo=1/0/N:3,2,5,4,7,6,1/CRV:5.3,7.2/rA:18N2CCCCCC3HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21934.inp" -scrdir="/scratch/" chk=000123152.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 6 7 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 1.4613 1.2868 1.5279 1.5291 1.0969 1.0971 1.5222 1.097 1.0966 1.5261 1.0967 1.097 1.5027 1.0959 1.0945 1.0965 1.0963 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 1 1 1 4 4 16 1 1 5 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 18 118.5078 114.4591 108.4659 109.4096 108.4577 109.3745 106.3561 112.9768 109.5594 108.0806 110.4576 108.6336 106.9185 113.5008 109.9119 107.5312 110.4834 108.3203 106.8182 110.8692 109.3741 112.0332 106.9313 110.098 107.3388 111.5867 106.806 111.7759 108.2089 112.1652 105.9218 126.141 117.6995 116.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 14 14 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 16 17 5 18 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 1 18 1 18 1 18 -69.4941 172.436 57.0166 1.1071 179.822 61.7528 -61.8562 -178.0154 -177.0093 59.3818 -56.7774 -61.3866 175.0045 58.8453 -62.3728 61.9155 177.8376 176.3847 -59.327 56.5951 60.7855 -174.9262 -59.0041 -78.1405 164.1852 45.2964 44.9717 -72.7026 168.4085 161.9446 44.2703 -74.6185 83.391 -159.384 -42.9066 -40.5871 76.6379 -166.8848 -157.2694 -40.0444 76.4329 66.8393 -111.8933 -174.0059 7.2616 -57.7033 123.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10333 LenC2= 2065 LenP2D= 7935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.92D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00690 0.00722 0.01390 0.01941 0.02917 0.03251 0.04002 0.04502 0.04678 0.04876 0.05214 0.05462 0.06130 0.06391 0.07604 0.08022 0.08541 0.08708 0.08798 0.09521 0.11786 0.12211 0.12548 0.12955 0.15365 0.15865 0.16048 0.20600 0.22303 0.27963 0.28732 0.29141 0.30182 0.31977 0.33364 0.33850 0.34019 0.34032 0.34033 0.34050 0.34066 0.34118 0.34183 0.34244 0.35576 0.39750 0.68933 RFO step: Lambda=-5.69630755D-07. 1 2 3 0.00195961 0.00000272 0.00000000 0.00000253 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.81824 2.46237 2.92288 2.92358 2.09421 2.09893 2.93973 2.09379 2.09362 2.93307 2.09433 2.09399 2.88486 2.08900 2.10163 2.08627 2.10491 2.08576 2.08673 2.00769 1.89841 1.89709 1.90092 1.89814 1.85570 1.98593 1.91732 1.89777 1.90573 1.89057 1.86230 2.00263 1.92288 1.89385 1.89420 1.88315 1.86168 1.98794 1.91444 1.89203 1.89519 1.90546 1.86489 2.00021 1.85872 1.92674 1.90439 1.89669 1.87276 2.23916 2.01128 2.03274 -1.10188 3.07391 1.04640 -0.00091 -3.14148 1.07546 -1.06705 -3.09914 -3.07056 1.07011 -0.96198 -1.05706 3.08362 1.05152 -1.10907 1.03466 3.06685 3.03830 -1.10116 0.93104 1.02288 -3.11658 -1.08438 -1.27830 2.87683 0.84649 0.87055 -1.25750 2.99535 2.89228 0.76422 -1.26611 1.39213 -2.80905 -0.77223 -0.76695 1.31505 -2.93131 -2.77791 -0.69591 1.34091 1.07558 -2.06705 -3.06896 0.07160 -1.04177 2.09879 -0.00017 -0.00013 0.00007 0.00009 0.00003 0.00000 -0.00011 0.00006 0.00003 -0.00011 0.00004 0.00003 0.00024 0.00006 0.00000 0.00008 0.00005 -0.00001 0.00014 -0.00006 0.00002 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00006 0.00003 0.00007 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00003 -0.00006 0.00008 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00006 -0.00003 -0.00046 -0.00025 0.00029 0.00036 0.00000 -0.00015 -0.00037 -0.00012 -0.00003 -0.00034 -0.00018 0.00002 0.00054 0.00025 -0.00034 0.00028 -0.00028 0.00004 0.00069 -0.00069 0.00009 0.00053 -0.00002 0.00043 -0.00033 0.00056 -0.00058 0.00018 -0.00008 0.00016 -0.00028 0.00052 -0.00049 0.00007 0.00013 0.00004 -0.00031 0.00072 -0.00040 0.00068 -0.00031 -0.00013 -0.00066 0.00081 0.00000 -0.00047 -0.00018 0.00077 -0.00108 0.00032 0.00003 -0.00035 0.00163 0.00136 0.00288 0.00039 0.00031 0.00050 0.00065 0.00120 0.00007 0.00021 0.00077 0.00001 0.00015 0.00071 -0.00049 -0.00033 -0.00093 -0.00012 0.00005 -0.00056 0.00006 0.00022 -0.00039 0.00101 0.00120 0.00182 0.00059 0.00078 0.00140 0.00030 0.00049 0.00112 -0.00092 -0.00052 -0.00148 -0.00074 -0.00034 -0.00130 -0.00046 -0.00006 -0.00102 -0.00227 -0.00219 -0.00253 -0.00244 -0.00355 -0.00347 -0.00022 -0.00006 -0.00009 -0.00005 0.00008 0.00006 -0.00037 0.00026 0.00012 -0.00034 0.00026 0.00008 0.00040 0.00000 0.00026 0.00007 0.00033 -0.00002 0.00077 -0.00008 -0.00025 0.00009 -0.00021 -0.00006 0.00056 0.00027 -0.00022 -0.00031 0.00020 0.00000 0.00006 -0.00002 -0.00015 -0.00013 0.00007 0.00003 0.00022 -0.00013 0.00019 0.00044 -0.00031 -0.00030 0.00012 0.00034 0.00050 -0.00015 -0.00018 -0.00051 0.00001 0.00000 0.00033 -0.00033 0.00117 0.00084 0.00063 -0.00038 0.00015 0.00088 0.00060 0.00083 0.00036 0.00008 0.00031 0.00094 0.00066 0.00089 -0.00049 -0.00053 -0.00042 0.00005 0.00001 0.00012 -0.00047 -0.00052 -0.00041 0.00027 0.00063 0.00013 0.00032 0.00067 0.00018 0.00050 0.00085 0.00036 -0.00084 -0.00011 -0.00049 -0.00068 0.00005 -0.00033 -0.00099 -0.00026 -0.00064 -0.00079 -0.00132 -0.00086 -0.00139 -0.00106 -0.00158 -0.00068 -0.00031 0.00019 0.00031 0.00008 -0.00008 -0.00074 0.00014 0.00008 -0.00069 0.00008 0.00010 0.00094 0.00026 -0.00008 0.00035 0.00004 0.00002 0.00146 -0.00076 -0.00016 0.00062 -0.00022 0.00037 0.00023 0.00083 -0.00080 -0.00013 0.00012 0.00015 -0.00022 0.00050 -0.00064 -0.00006 0.00019 0.00007 -0.00009 0.00060 -0.00021 0.00113 -0.00062 -0.00043 -0.00054 0.00115 0.00050 -0.00062 -0.00036 0.00025 -0.00107 0.00032 0.00036 -0.00069 0.00281 0.00220 0.00351 0.00001 0.00045 0.00138 0.00125 0.00203 0.00044 0.00030 0.00108 0.00095 0.00081 0.00160 -0.00098 -0.00086 -0.00136 -0.00007 0.00005 -0.00044 -0.00042 -0.00030 -0.00079 0.00128 0.00182 0.00195 0.00091 0.00145 0.00158 0.00080 0.00134 0.00147 -0.00176 -0.00063 -0.00197 -0.00143 -0.00030 -0.00164 -0.00145 -0.00032 -0.00166 -0.00306 -0.00351 -0.00339 -0.00383 -0.00461 -0.00505 2.81756 2.46207 2.92307 2.92389 2.09429 2.09885 2.93900 2.09392 2.09370 2.93238 2.09441 2.09409 2.88580 2.08926 2.10155 2.08662 2.10495 2.08578 2.08820 2.00692 1.89825 1.89771 1.90069 1.89851 1.85592 1.98676 1.91652 1.89764 1.90585 1.89073 1.86208 2.00313 1.92224 1.89379 1.89439 1.88322 1.86158 1.98854 1.91422 1.89315 1.89457 1.90504 1.86434 2.00136 1.85922 1.92612 1.90403 1.89694 1.87168 2.23948 2.01165 2.03205 -1.09907 3.07612 1.04991 -0.00090 -3.14103 1.07685 -1.06580 -3.09712 -3.07013 1.07041 -0.96090 -1.05611 3.08443 1.05312 -1.11005 1.03379 3.06549 3.03823 -1.10110 0.93059 1.02246 -3.11688 -1.08518 -1.27702 2.87865 0.84845 0.87146 -1.25605 2.99693 2.89307 0.76557 -1.26464 1.39038 -2.80968 -0.77419 -0.76837 1.31476 -2.93294 -2.77937 -0.69624 1.33925 1.07252 -2.07055 -3.07235 0.06776 -1.04637 2.09374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000049 0.009070 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009186e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 6 7 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 1.4913 1.303 1.5467 1.5471 1.1082 1.1107 1.5556 1.108 1.1079 1.5521 1.1083 1.1081 1.5266 1.1055 1.1121 1.104 1.1139 1.1037 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 1 1 1 4 4 16 1 1 5 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 18 119.561 115.0319 108.7708 108.695 108.9145 108.7554 106.3236 113.7853 109.8545 108.7344 109.1904 108.3219 106.7017 114.7422 110.173 108.5095 108.5297 107.8968 106.6661 113.9009 109.6891 108.4051 108.5866 109.175 106.8501 114.6035 106.4967 110.3941 109.1137 108.6725 107.301 128.2944 115.2381 116.4674 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 7 6 6 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 14 14 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 16 17 5 18 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 1 18 1 18 1 -63.1331 176.1222 59.9543 -0.0522 -179.9936 61.6194 -61.1373 -177.5679 -175.9303 61.3129 -55.1176 -60.565 176.6782 60.2477 -63.545 59.2814 175.7176 174.0819 -63.0916 53.3445 58.6068 -178.5668 -62.1306 -73.2413 164.8303 48.5005 49.879 -72.0495 171.6207 165.7153 43.7868 -72.543 79.7633 -160.9469 -44.2453 -43.9428 75.3469 -167.9514 -159.1627 -39.8729 76.8287 61.6261 -118.4332 -175.8387 4.1021 -59.6888 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:3,2,5,4,7,6,1/CRV:5.3,7.2/rA:18N2CCCCCC3HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.243609 0.000000 3.130819 1.527888 0.000000 2.470818 1.529073 2.570433 0.000000 2.488957 2.543079 1.522192 3.105799 0.000000 1.461255 2.554972 3.124382 1.526053 2.871479 0.000000 1.286848 3.190874 2.490937 3.020151 1.502672 2.363515 0.000000 4.182699 1.096878 2.144583 2.145513 3.472326 3.481677 4.139978 0.000000 3.714285 1.097137 2.156916 2.157506 2.798110 2.806008 3.660453 1.756313 0.000000 3.255876 2.158699 1.096962 2.835568 2.165092 3.521979 2.635137 2.466678 3.062145 0.000000 4.176989 2.139413 1.096641 3.490123 2.141593 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-1.5465 1.0530 -4.6534 3.5400 1.1134 2.0288 -1.5465 1.0530 -5.1106 0.8669 0.8158 5.3379 4.7990 -1.2130 1.6079 0.4520 0.8838 2.7064 -463.4653 -406.6309 -105.4642 8.6523 -4.3447 -0.0346 1.7273 -0.2948 -1.6445 -137.5564 -93.2064 -90.8328 4.0078 2.4057 1.3619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:3,2,5,4,7,6,1/CRV:5.3,7.2/rA:18N2CCCCCC3HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.330321 0.000000 3.236311 1.546721 0.000000 2.561365 1.547093 2.609758 0.000000 2.548304 2.598693 1.555640 3.177443 0.000000 1.491347 2.610091 3.212483 1.552112 2.986472 0.000000 1.303032 3.261990 2.583582 3.092097 1.526603 2.416492 0.000000 4.306000 1.108209 2.173386 2.175582 3.537187 3.543845 4.247097 0.000000 3.747795 1.110705 2.174240 2.175355 2.839523 2.840897 3.682615 1.775869 0.000000 3.390609 2.187249 1.107984 2.878352 2.186500 3.607887 2.757520 2.516729 3.094533 0.000000 4.283947 2.172680 1.107896 3.541713 2.175092 4.212726 3.501678 2.458944 2.492648 1.777813 0.000000 2.695860 2.191880 2.869231 1.108272 3.547358 2.175003 3.224283 2.536032 3.098952 2.694222 3.854293 0.000000 3.455569 2.170214 3.539008 1.108092 4.189653 2.166557 4.139732 2.446818 2.503310 3.848036 4.332529 1.777791 0.000000 3.390893 3.527361 2.191079 4.235904 1.105453 4.051474 2.151357 4.334542 3.752444 2.600298 2.406395 4.492828 5.262421 0.000000 2.889911 2.746153 2.179302 3.373053 1.112137 2.983884 2.163945 3.753624 2.534571 3.090433 2.576639 4.033830 4.216706 1.780902 0.000000 2.092370 3.520304 4.269661 2.179465 4.061510 1.104009 3.284888 4.317560 3.725497 4.563362 5.280579 2.602253 2.364911 5.101516 4.030934 0.000000 2.150019 2.738219 3.369003 2.181003 2.950345 1.113871 2.748085 3.746228 2.519656 4.052764 4.193383 3.081954 2.603357 3.994809 2.533185 1.786327 0.000000 2.035331 4.271745 3.369472 4.100890 2.247375 3.401009 1.103737 5.192387 4.741000 3.316753 4.178024 4.049750 5.158953 2.372746 2.967828 4.127012 3.771019 0.000000 3.3098435 3.0819978 1.7924658 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 2080 NPrTT= 10333 LenC2= 2064 LenP2D= 7894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.25D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -289.389532674685 -289.431154898222 -0.041622223537 -289.539452767092 -0.108297868870 -289.539739431465 -0.000286664373 -289.551845765283 -0.012106333818 -289.551910049103 -0.000064283820 -289.551919383371 -0.000009334269 -289.551960490744 -0.000041107373 -289.551960587136 -0.000000096392 -289.551960615652 -0.000000028516 -289.551960628266 -0.000000012614 -289.551960629787 -0.000000001521 -289.551960629921 -0.000000000134 -289.551960629926 -0.000000000005 -289.551960629922 0.000000000004 -289.551960630 15 2.884584959839e+02 -1.300397066552e+03 4.083881665323e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10128979. IVT= 45266 IEndB= 45266 NGot= 2818572288 MDV= 2809374242 LenX= 2809374242 LenY= 2809365337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.77048457e-01 3.24207499e-01 -3.44727088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019212652 -0.003967086 0.006168483 -0.004789031 -0.001472760 0.005202024 -0.011950291 -0.000988808 -0.004235973 -0.010244179 -0.003398437 -0.007406931 0.008001243 0.014547052 0.005425985 0.008383593 -0.014582727 0.006898087 0.006390372 0.011737622 0.001143765 -0.007226404 -0.001666288 0.002551276 -0.000808125 -0.000015866 -0.007795057 0.001726433 0.001816072 0.006361335 -0.005836690 0.004970125 -0.000441073 0.004094706 -0.000375780 0.005783240 -0.002168746 -0.007206073 -0.000611618 -0.001028109 0.007184330 -0.002421050 -0.003370733 -0.003119644 -0.008829368 0.003679691 -0.005228851 -0.000312980 -0.005938138 0.004087149 -0.009082117 0.001871753 -0.002320030 0.001601971 0.019212652 0.006532173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -289.557553594911 -289.557580729105 -0.000027134193 -289.557579704319 0.000001024786 -289.557581194178 -0.000001489858 -289.557581287319 -0.000000093142 -289.557581292861 -0.000000005542 -289.557581292923 -0.000000000061 -289.557581292929 -0.000000000007 -289.557581292932 -0.000000000003 -289.557581293 9 2.879990393524e+02 -1.288210987386e+03 4.025941540790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10128061. IVT= 45266 IEndB= 45266 NGot= 2818572288 MDV= 2809374242 LenX= 2809374242 LenY= 2809365337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 -13.983059 -9.930153 -9.913286 -9.902206 -9.899827 -9.895297 -9.894386 -0.830828 -0.721817 -0.693554 -0.610004 -0.585679 -0.509498 -0.474698 -0.428467 -0.426774 -0.386038 -0.377666 -0.362175 -0.350039 -0.335938 -0.313850 -0.292633 -0.285545 -0.277386 -0.241724 -0.181544 -0.042079 0.093569 0.097653 0.113283 0.116249 0.122232 0.128505 0.135713 0.137348 0.168269 0.170463 0.190024 0.196423 0.197721 0.213857 0.219197 0.252894 0.254141 0.268942 0.287156 0.292604 0.305432 0.311871 0.331506 0.343881 0.366179 0.373753 0.385759 0.403309 0.431043 0.435395 0.450297 0.461452 0.493506 0.497515 0.540286 0.638585 0.665646 0.702281 0.710858 0.822376 0.870778 0.898688 0.952705 0.956370 0.989395 1.008972 1.089151 1.108511 1.116774 1.118944 1.137424 1.148422 1.213487 1.241638 1.372864 1.383912 1.483071 22.437955 22.527480 22.580877 22.620136 22.662377 22.669395 31.516344 22.047217 15.956254 15.958225 15.957302 15.958859 15.958685 15.958258 1.864934 1.418474 1.441296 1.489765 1.482029 1.260999 1.321746 1.041105 1.072881 1.040353 1.066942 1.091069 1.203045 1.348402 1.161805 1.238346 1.143158 1.292806 1.437955 1.787610 1.650532 1.100151 0.980878 1.052487 1.117198 1.117599 1.155184 1.056452 1.445427 1.300443 1.320111 1.327837 1.320503 1.340211 1.381784 1.115637 1.248078 1.497087 0.941771 1.303331 1.220496 1.616751 1.377732 1.571791 1.350133 1.432313 1.841616 1.682771 2.518834 2.359075 2.188022 2.231619 1.764891 1.616618 2.503196 1.929981 2.528089 1.857272 2.096286 2.470594 2.728022 2.413571 2.965219 3.045036 3.040390 3.115286 2.994300 2.684821 2.613443 2.625466 2.626411 2.702567 2.753630 2.697421 2.546268 2.835051 3.223967 3.342535 57.417738 57.410409 57.405754 57.387972 57.375828 57.383127 80.069518 2.879990393524D+02 PT270S 2017-08-27T10:09:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H 0.066385 -0.399397 -0.387343 -0.406352 -0.449810 -0.481953 -0.301597 0.212344 0.195841 0.214554 0.215179 0.224888 0.202055 0.213226 0.224374 0.233300 0.195649 0.228657 0.00000 -9.89530 -9.89439 -0.83083 -0.72182 -0.69355 -0.61000 -0.58568 -0.50950 -0.47470 -0.42847 -0.42677 -0.38604 -0.37767 -0.36218 -0.35004 -0.33594 -0.31385 -0.29263 -0.28554 -0.27739 -0.24172 -0.18154 -0.04208 0.09357 0.09765 0.11328 0.11625 0.12223 0.12851 0.13571 0.13735 0.16827 0.17046 0.19002 0.19642 0.19772 0.21386 0.21920 0.25289 0.25414 0.26894 0.28716 0.29260 0.30543 0.31187 0.33151 0.34388 0.36618 0.37375 0.38576 0.40331 0.43104 0.43540 0.45030 0.46145 0.49351 0.49752 0.54029 0.63859 0.66565 0.70228 0.71086 0.82238 0.87078 0.89869 0.95271 0.95637 0.98939 1.00897 1.08915 1.10851 1.11677 1.11894 1.13742 1.14842 1.21349 1.24164 1.37286 1.38391 1.48307 22.43796 22.52748 22.58088 22.62014 22.66238 22.66940 31.51634 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 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 -13.98306 -9.93015 -9.91329 -9.90221 -9.89983 -9.89530 -9.89439 -0.83083 -0.72182 -0.69355 -0.61000 -0.58568 -0.50950 -0.47470 -0.42847 -0.42677 -0.38604 -0.37767 -0.36218 -0.35004 -0.33594 -0.31385 -0.29263 -0.28554 -0.27739 -0.24172 -0.18154 -0.04208 0.09357 0.09765 0.11328 0.11625 0.12223 0.12851 0.13571 0.13735 0.16827 0.17046 0.19002 0.19642 0.19772 0.21386 0.21920 0.25289 0.25414 0.26894 0.28716 0.29260 0.30543 0.31187 0.33151 0.34388 0.36618 0.37375 0.38576 0.40331 0.43104 0.43540 0.45030 0.46145 0.49351 0.49752 0.54029 0.63859 0.66565 0.70228 0.71086 0.82238 0.87078 0.89869 0.95271 0.95637 0.98939 1.00897 1.08915 1.10851 1.11677 1.11894 1.13742 1.14842 1.21349 1.24164 1.37286 1.38391 1.48307 22.43796 22.52748 22.58088 22.62014 22.66238 22.66940 31.51634 0.59301 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10567 0.03736 0.00616 0.03050 -0.02735 0.00268 0.03896 -0.02401 -0.01329 0.00397 -0.01534 -0.00058 -0.01304 -0.00987 -0.01493 -0.00440 -0.00835 0.00879 -0.00293 -0.04861 0.00008 -0.00566 0.00712 -0.01168 -0.01386 -0.02743 0.01555 0.01496 0.04347 0.01695 -0.00642 -0.01201 0.01193 0.02032 -0.02313 0.02151 -0.00909 -0.00246 -0.00545 0.00536 0.00711 -0.00479 -0.00940 -0.00040 -0.00173 -0.01013 0.00579 -0.00768 -0.01759 0.00221 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-0.05906 -0.01280 -0.17836 -0.00526 -0.16870 -0.05733 -0.53370 0.37998 -0.09228 -0.21791 -0.02021 -0.73540 0.30569 0.21654 -0.09667 -0.42817 0.12012 0.39292 -0.14964 0.31119 1.26459 0.00749 -0.09390 -0.89123 -0.98426 0.18550 -0.71026 0.22620 -1.43334 -0.60081 1.22369 0.68210 0.18055 1.98786 0.46235 0.56816 -0.21449 0.00723 -2.17182 0.22478 0.55933 -0.42713 -0.51809 0.98813 -0.67415 0.55722 -0.19931 -0.65256 0.18363 -1.19574 0.81544 -0.72241 -0.59290 -1.70906 0.09539 0.61343 -1.01901 -2.24239 1.68513 0.18699 -1.41154 -0.09861 0.02280 -0.04874 -0.00093 0.03553 0.00452 -0.10935 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15987 0.83029 0.89622 0.73198 1.06476 0.94979 0.87002 0.27123 -0.05175 0.23935 1.17432 0.81427 0.72558 0.61674 0.89007 0.85425 0.90452 0.16312 0.05972 0.18228 1.17432 0.81429 0.72492 0.62190 0.86625 0.87540 0.90474 0.10530 0.10368 0.18316 1.17431 0.81428 0.72561 0.61690 0.85338 0.89303 0.90710 0.05691 0.15941 0.18875 1.17429 0.81423 0.72747 0.62471 0.85872 0.91212 0.89961 0.05224 0.19034 0.17388 1.17435 0.81423 0.73438 0.64567 0.85781 0.88149 0.89232 0.13216 0.16737 0.15951 1.17454 0.81415 0.77640 0.48575 0.87680 0.89896 0.76309 0.19565 0.09572 0.20538 0.51485 0.27771 0.51315 0.29951 0.51267 0.27957 0.51469 0.27767 0.51096 0.27485 0.51358 0.28840 0.51385 0.27683 0.50687 0.28170 0.51759 0.25518 0.50966 0.30315 0.51664 0.25731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H 0.038236 -0.384874 -0.373958 -0.389680 -0.427627 -0.459290 -0.286432 0.207444 0.187341 0.207760 0.207648 0.214192 0.198021 0.209318 0.211434 0.227229 0.187191 0.226049 0.00000 -9.11216154e-01 3.13267195e-01 -3.02577171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3161 0.7962 -0.7691 2.5670 -49.2912 -40.5882 -43.5851 1.9764 -1.1482 0.8765 -4.8030 3.9000 0.9031 1.9764 -1.1482 0.8765 -7.4487 0.6200 1.3807 5.2884 5.1718 -0.4308 1.3761 0.3109 1.0020 2.4823 -489.5616 -423.9155 -103.0099 11.2433 -1.7673 -0.1332 1.0357 1.6898 -2.0724 -143.6091 -97.5233 -94.4682 3.5822 3.1807 0.9798 0 -289.5575813 3.605E-9 1.257E-4 -3.5709452,2.89952,0.6714251,1.4693794,-0.8536629,0.6516368 C01 [X(C6H11N1)] -0.9112162 0.3132672 -0.3025772 @ -0.000278719 0.000035973 -0.000159365 -0.000145994 0.000009985 -0.000082329 0.000267115 0.000099046 -0.000090013 0.000210605 -0.000049536 -0.000097188 -0.000418005 -0.000001599 -0.000043073 0.000032758 0.000171601 0.000315456 0.000385543 -0.000240463 0.000129380 -0.000014653 0.000000100 0.000043611 0.000008497 -0.000006866 -0.000003106 -0.000018073 -0.000028622 0.000062724 -0.000049306 -0.000000740 0.000009417 -0.000024562 0.000012672 0.000037680 -0.000044539 -0.000017811 -0.000015443 0.000027522 0.000055915 0.000015076 0.000077263 0.000048940 -0.000004859 -0.000001550 -0.000093235 -0.000051302 0.000019454 -0.000021561 -0.000064560 -0.000033357 0.000026199 -0.000002105 86.07090000000001 AuxInfo=1/0/N:3,2,5,4,7,6,1/CRV:5.3,7.2/rA:18N2CCCCCC3HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000123152 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:3,2,5,4,7,6,1/CRV:5.3,7.2/rA:18N2CCCCCC3HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23475.inp" -scrdir="/scratch/" chk=000123152-Freq.chk nprocshared=8 mem=21GB #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 000123152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000132 0.011445 0.003157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 308.0602159112 92 212 92 27 27 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:3,2,5,4,7,6,1/CRV:5.3,7.2/rA:18N2CCCCCC3HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.330321 0.000000 3.236311 1.546720 0.000000 2.561365 1.547093 2.609758 0.000000 2.548304 2.598693 1.555640 3.177442 0.000000 1.491348 2.610091 3.212482 1.552113 2.986472 0.000000 1.303032 3.261990 2.583582 3.092097 1.526603 2.416492 0.000000 4.306001 1.108209 2.173385 2.175582 3.537186 3.543845 4.247097 0.000000 3.747796 1.110705 2.174240 2.175355 2.839522 2.840897 3.682615 1.775869 0.000000 3.390608 2.187249 1.107985 2.878352 2.186500 3.607887 2.757520 2.516729 3.094533 0.000000 4.283947 2.172680 1.107896 3.541713 2.175092 4.212726 3.501678 2.458943 2.492647 1.777814 0.000000 2.695860 2.191880 2.869230 1.108271 3.547357 2.175003 3.224283 2.536032 3.098951 2.694221 3.854292 0.000000 3.455569 2.170214 3.539008 1.108092 4.189653 2.166557 4.139732 2.446819 2.503310 3.848037 4.332529 1.777791 0.000000 3.390893 3.527361 2.191079 4.235905 1.105454 4.051474 2.151357 4.334542 3.752444 2.600299 2.406395 4.492828 5.262421 0.000000 2.889912 2.746153 2.179302 3.373053 1.112137 2.983883 2.163945 3.753624 2.534571 3.090434 2.576639 4.033830 4.216706 1.780902 0.000000 2.092371 3.520304 4.269661 2.179466 4.061510 1.104009 3.284888 4.317560 3.725497 4.563362 5.280579 2.602253 2.364910 5.101516 4.030934 0.000000 2.150019 2.738220 3.369003 2.181003 2.950345 1.113871 2.748086 3.746228 2.519657 4.052764 4.193383 3.081954 2.603356 3.994810 2.533185 1.786326 0.000000 2.035331 4.271745 3.369472 4.100890 2.247376 3.401008 1.103737 5.192388 4.741000 3.316753 4.178024 4.049750 5.158953 2.372747 2.967829 4.127012 3.771019 0.000000 C6H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:3,2,5,4,7,6,1/CRV:5.3,7.2/rA:18N2CCCCCC3HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;; 3.3098440 3.0819978 1.7924659 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= 2080 NPrTT= 10333 LenC2= 2064 LenP2D= 7894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 3.25D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -289.410478777138 -289.448521577806 -0.038042800668 -289.545280953941 -0.096759376135 -289.545215141706 0.000065812234 -289.557479590164 -0.012264448458 -289.557559289650 -0.000079699486 -289.557569657900 -0.000010368250 -289.557581183028 -0.000011525127 -289.557581263623 -0.000000080596 -289.557581339254 -0.000000075630 -289.557581349900 -0.000000010647 -289.557581351752 -0.000000001852 -289.557581351907 -0.000000000155 -289.557581351911 -0.000000000004 -289.557581351910 0.000000000000 -289.557581352 15 2.879990557843e+02 -1.288211038087e+03 4.025941850395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10128217. IVT= 45422 IEndB= 45422 NGot= 2818572288 MDV= 2809374086 LenX= 2809374086 LenY= 2809365181 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10126546. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.08D-15 1.75D-09 XBig12= 9.38D+01 5.89D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.08D-15 1.75D-09 XBig12= 1.02D+01 8.73D-01. 54 vectors produced by pass 2 Test12= 3.08D-15 1.75D-09 XBig12= 1.30D-02 1.64D-02. 54 vectors produced by pass 3 Test12= 3.08D-15 1.75D-09 XBig12= 2.39D-06 1.97D-04. 22 vectors produced by pass 4 Test12= 3.08D-15 1.75D-09 XBig12= 8.98D-11 1.14D-06. 3 vectors produced by pass 5 Test12= 3.08D-15 1.75D-09 XBig12= 2.78D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.627 -0.008 78.430 1.677 -1.356 54.806 102.041 5.246 134.462 5.220 -2.560 92.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT244.900S 2017-08-27T10:10:12.000+02:00 -13.98306 -9.93015 -9.91328 -9.90221 -9.89983 -9.89530 -9.89439 -0.83083 -0.72182 -0.69355 -0.61000 -0.58568 -0.50950 -0.47470 -0.42847 -0.42677 -0.38604 -0.37767 -0.36217 -0.35004 -0.33594 -0.31385 -0.29263 -0.28554 -0.27739 -0.24172 -0.18154 -0.04208 0.09357 0.09765 0.11328 0.11625 0.12223 0.12851 0.13571 0.13735 0.16827 0.17046 0.19002 0.19642 0.19772 0.21386 0.21920 0.25290 0.25414 0.26895 0.28716 0.29261 0.30543 0.31187 0.33151 0.34390 0.36619 0.37376 0.38576 0.40331 0.43105 0.43540 0.45030 0.46145 0.49351 0.49752 0.54029 0.63859 0.66565 0.70228 0.71086 0.82238 0.87078 0.89868 0.95270 0.95637 0.98940 1.00897 1.08915 1.10851 1.11677 1.11895 1.13742 1.14842 1.21349 1.24164 1.37287 1.38391 1.48308 22.43796 22.52748 22.58088 22.62014 22.66238 22.66940 31.51635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C H H H H H H H H H H H 0.038215 -0.384818 -0.373940 -0.389764 -0.427680 -0.459216 -0.286404 0.207440 0.187327 0.207755 0.207646 0.214202 0.198035 0.209325 0.211443 0.227220 0.187168 0.226046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C 0.038215 0.009949 0.041461 0.022473 -0.006912 -0.044828 -0.060358 0.00000 9.03063017e-01 3.17228514e-01 3.22270954e-01 6.76273447e+01 -7.82684498e-03 7.84298735e+01 1.67656836e+00 -1.35633245e+00 5.48059257e+01 -19.8823 -5.4756 0.0001 0.0002 0.0005 23.2809 137.3099 197.7629 303.7528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 137.2909 197.7462 303.7164 321.8494 340.3997 470.2633 505.0851 644.5748 746.6223 796.3440 816.2616 852.1688 879.8017 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