Gaussian 09 GINC-KIMIK2069 CBGUSER 000289902 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)/CRV:6.3,8.3/rA:21OCC3CC3CCCCHHHHHHHHHHHH/rB:;s2;s2s3;s3;s5;s5s6;s2;s1s8;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23094.inp" -scrdir="/scratch/" chk=000289902.chk nprocshared=4 mem=3GB #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 000289902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 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 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 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 21 3 4 8 10 4 5 11 12 6 7 7 13 14 15 16 9 17 18 19 20 1.4348 0.979 1.4865 1.5391 1.5125 1.0994 1.479 1.2969 1.0885 1.0897 1.4797 1.4796 1.5321 1.0891 1.0891 1.0892 1.0892 1.5307 1.1092 1.1109 1.1069 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 9 3 3 4 4 8 2 4 2 2 3 3 11 3 3 5 5 7 7 13 5 5 6 6 15 2 2 2 9 9 17 1 1 1 8 8 19 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 21 8 10 8 10 10 5 5 11 12 11 12 12 6 7 13 14 13 14 14 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 110.1602 119.7976 117.4675 120.318 117.2988 113.1524 148.9242 148.5445 119.6313 119.9334 119.7823 119.1802 110.7776 148.7954 148.8446 119.778 119.7815 119.5616 119.553 110.7493 119.7492 119.7684 119.5898 119.5943 110.7306 112.1473 109.2151 110.7505 109.9954 109.1433 105.3694 111.5123 102.5067 108.5499 111.8519 112.415 109.5157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 8 10 8 8 10 10 3 3 3 4 4 4 10 10 10 5 5 2 2 4 4 3 3 3 3 13 13 14 14 2 2 2 17 17 17 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 4 4 5 5 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 19 20 5 5 11 12 11 12 9 17 18 9 17 18 9 17 18 11 12 6 7 6 7 13 14 15 16 15 16 15 16 1 19 20 1 19 20 1 19 20 -54.0843 -173.9015 70.2896 -70.2684 73.6652 142.5832 -0.3989 -1.9412 -144.9233 -159.9461 77.8574 -37.7497 -91.2099 146.5936 30.9865 54.6725 -67.5239 176.869 -71.6844 70.2888 -0.0729 -179.7805 -179.4214 0.871 -71.2808 71.6345 -71.5721 71.2332 142.2214 -0.0238 0.0537 -142.1915 76.0034 -169.8637 -46.1698 -162.2454 -48.1124 75.5814 -47.1034 67.0296 -169.2765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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= 3081 NPrTT= 15450 LenC2= 2935 LenP2D= 10521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00587 0.00972 0.01877 0.01951 0.01977 0.02199 0.02565 0.03367 0.03440 0.03451 0.03471 0.03658 0.04806 0.05235 0.06143 0.08332 0.08573 0.09071 0.09623 0.10296 0.11367 0.11571 0.12132 0.12177 0.12277 0.12573 0.14167 0.16000 0.16207 0.17557 0.21983 0.22694 0.24931 0.24995 0.25131 0.27547 0.28965 0.30919 0.31272 0.31752 0.32589 0.32619 0.33040 0.33187 0.33455 0.33646 0.33807 0.34897 0.34903 0.34910 0.34915 0.35003 0.35757 0.41459 0.51497 0.70455 RFO step: Lambda=-9.66996562D-07. 1 2 3 0.00171528 0.00000769 0.00000000 0.00000599 0.00000038 0.00000038 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 A36 A37 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 2.78104 1.87324 2.82359 2.99375 2.89286 2.08106 2.82824 2.50924 2.07352 2.07425 2.82990 2.82799 2.96857 2.07173 2.07169 2.07163 2.07171 2.91591 2.09552 2.09143 2.08404 2.10333 1.88256 2.12140 2.03417 2.09965 2.01112 1.98944 2.58224 2.58437 2.06714 2.04828 2.07507 2.06690 1.99682 2.59012 2.58839 2.07738 2.07709 2.05409 2.05331 1.99114 2.07686 2.07658 2.05427 2.05457 1.99059 1.96192 1.90785 1.91168 1.89959 1.90887 1.87171 1.96717 1.82478 1.92879 1.93179 1.91729 1.89098 -0.93862 -3.03790 1.21411 -1.23644 1.33167 2.46972 -0.04414 -0.02148 -2.53534 -2.72652 1.44531 -0.60072 -1.52358 2.64825 0.60223 0.97512 -1.13623 3.10092 -1.28393 1.27575 -0.01790 3.12602 -3.13615 0.00778 -1.28346 1.28704 -1.28530 1.28206 2.49041 -0.00082 0.00036 -2.49088 1.12331 -3.12326 -1.03580 -3.04379 -1.00718 1.08028 -1.00409 1.03252 3.11998 -0.00027 -0.00009 0.00002 -0.00005 -0.00011 -0.00004 -0.00005 -0.00011 -0.00004 0.00000 -0.00007 -0.00006 -0.00012 -0.00001 -0.00002 -0.00001 -0.00002 -0.00019 0.00007 0.00001 0.00007 -0.00004 0.00021 -0.00006 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00004 0.00003 -0.00004 0.00004 0.00009 -0.00002 -0.00007 -0.00007 0.00004 0.00011 0.00012 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 -0.00001 -0.00002 0.00007 0.00003 -0.00007 0.00002 -0.00001 -0.00021 -0.00015 -0.00008 0.00029 -0.00015 -0.00002 -0.00015 -0.00024 -0.00013 -0.00021 -0.00012 -0.00012 0.00010 -0.00013 -0.00014 -0.00012 -0.00014 0.00024 0.00007 -0.00008 0.00003 -0.00013 0.00005 0.00001 -0.00030 -0.00005 -0.00018 0.00035 -0.00015 -0.00003 -0.00028 -0.00051 -0.00008 -0.00012 0.00060 -0.00004 -0.00005 -0.00012 -0.00012 -0.00029 -0.00015 0.00042 -0.00012 -0.00010 -0.00027 -0.00016 0.00041 0.00019 -0.00035 0.00006 -0.00029 0.00064 -0.00027 0.00042 -0.00068 0.00012 0.00001 0.00006 0.00003 0.00188 0.00207 0.00234 0.00015 0.00036 0.00000 0.00009 -0.00032 -0.00023 0.00009 0.00058 0.00107 -0.00005 0.00043 0.00092 0.00008 0.00057 0.00106 -0.00059 0.00034 0.00005 -0.00004 0.00048 0.00040 -0.00037 0.00010 -0.00025 0.00022 0.00006 -0.00004 -0.00006 -0.00016 -0.00086 -0.00144 -0.00135 -0.00137 -0.00196 -0.00187 -0.00150 -0.00208 -0.00200 -0.00093 -0.00023 0.00019 -0.00022 -0.00037 -0.00015 -0.00025 -0.00015 -0.00010 0.00003 -0.00020 -0.00018 -0.00051 0.00000 -0.00004 0.00000 -0.00004 -0.00066 0.00023 0.00007 0.00023 -0.00012 0.00121 -0.00040 0.00006 -0.00012 -0.00025 0.00046 -0.00013 0.00019 -0.00013 0.00036 0.00033 -0.00084 0.00013 0.00004 0.00009 -0.00007 -0.00003 0.00021 0.00031 -0.00025 -0.00013 0.00004 0.00032 0.00022 -0.00027 0.00031 0.00060 -0.00006 -0.00036 0.00029 -0.00083 0.00025 0.00136 -0.00067 -0.00015 -0.00095 0.00027 0.00858 0.00776 0.00702 0.00081 0.00119 -0.00006 -0.00068 -0.00036 -0.00098 0.00019 0.00002 0.00072 -0.00013 -0.00030 0.00040 -0.00007 -0.00024 0.00046 -0.00109 -0.00175 -0.00007 -0.00030 0.00132 0.00110 0.00019 -0.00056 0.00062 -0.00014 0.00045 0.00013 0.00013 -0.00020 -0.00228 -0.00052 -0.00089 -0.00157 0.00019 -0.00017 -0.00261 -0.00085 -0.00121 -0.00113 -0.00038 0.00011 0.00007 -0.00052 -0.00017 -0.00041 -0.00039 -0.00023 -0.00018 -0.00033 -0.00030 -0.00041 -0.00013 -0.00018 -0.00012 -0.00018 -0.00042 0.00030 0.00000 0.00025 -0.00026 0.00126 -0.00039 -0.00024 -0.00017 -0.00043 0.00081 -0.00028 0.00017 -0.00041 -0.00015 0.00025 -0.00095 0.00072 0.00000 0.00004 -0.00019 -0.00015 -0.00008 0.00016 0.00016 -0.00025 -0.00006 0.00005 0.00005 0.00014 0.00050 0.00025 -0.00001 -0.00065 0.00092 -0.00110 0.00066 0.00068 -0.00055 -0.00014 -0.00089 0.00031 0.01046 0.00983 0.00936 0.00095 0.00155 -0.00006 -0.00058 -0.00068 -0.00120 0.00028 0.00060 0.00179 -0.00018 0.00013 0.00133 0.00001 0.00033 0.00152 -0.00168 -0.00142 -0.00003 -0.00034 0.00181 0.00149 -0.00018 -0.00046 0.00037 0.00008 0.00051 0.00008 0.00008 -0.00035 -0.00314 -0.00196 -0.00224 -0.00294 -0.00176 -0.00204 -0.00411 -0.00293 -0.00321 2.77991 1.87286 2.82369 2.99383 2.89235 2.08090 2.82784 2.50885 2.07329 2.07406 2.82957 2.82769 2.96816 2.07160 2.07152 2.07151 2.07153 2.91549 2.09583 2.09142 2.08430 2.10307 1.88382 2.12101 2.03392 2.09948 2.01069 1.99025 2.58196 2.58454 2.06673 2.04813 2.07532 2.06595 1.99755 2.59012 2.58843 2.07719 2.07694 2.05402 2.05347 1.99130 2.07660 2.07652 2.05431 2.05462 1.99073 1.96242 1.90810 1.91167 1.89895 1.90979 1.87061 1.96783 1.82545 1.92824 1.93165 1.91639 1.89128 -0.92816 -3.02806 1.22347 -1.23548 1.33322 2.46966 -0.04472 -0.02216 -2.53654 -2.72624 1.44591 -0.59893 -1.52376 2.64839 0.60355 0.97513 -1.13591 3.10244 -1.28561 1.27433 -0.01793 3.12568 -3.13434 0.00927 -1.28364 1.28657 -1.28494 1.28214 2.49093 -0.00074 0.00043 -2.49123 1.12017 -3.12522 -1.03803 -3.04674 -1.00895 1.07824 -1.00821 1.02958 3.11677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000058 0.008729 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364307e-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 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 21 3 4 8 10 4 5 11 12 6 7 7 13 14 15 16 9 17 18 19 20 1.4717 0.9913 1.4942 1.5842 1.5308 1.1013 1.4966 1.3278 1.0973 1.0976 1.4975 1.4965 1.5709 1.0963 1.0963 1.0963 1.0963 1.543 1.1089 1.1067 1.1028 1.113 -DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A35 A36 A37 9 3 3 4 4 8 2 4 2 2 3 3 11 3 3 5 5 7 7 13 5 5 6 6 15 2 2 2 9 9 17 1 1 1 8 8 19 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 21 8 10 8 10 10 5 5 11 12 11 12 12 6 7 13 14 13 14 14 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 107.8627 121.5474 116.5492 120.3011 115.2289 113.9867 147.9515 148.0737 118.4382 117.3578 118.8929 118.4247 114.4094 148.4029 148.3039 119.025 119.0085 117.6908 117.6462 114.0838 118.9952 118.9793 117.7009 117.7182 114.0526 112.4099 109.3116 109.5314 108.8387 109.3703 107.241 112.7107 104.5519 110.5114 110.6832 109.8525 108.3449 -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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = -0.0001|-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 21 21 21 8 10 8 8 10 10 3 3 3 4 4 4 10 10 10 5 5 2 2 4 4 3 3 3 3 13 13 14 14 2 2 2 17 17 17 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 3 3 4 4 4 4 8 8 8 8 8 8 8 8 8 4 4 5 5 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 19 20 5 5 11 12 11 12 9 17 18 9 17 18 9 17 18 11 12 6 7 6 7 13 14 15 16 15 16 15 16 1 19 20 1 19 20 1 19 -53.779 -174.0586 69.5633 -70.8428 76.299 141.5045 -2.5289 -1.2308 -145.2642 -156.2183 82.8102 -34.4186 -87.2947 151.7338 34.505 55.8701 -65.1014 177.6698 -73.5639 73.0951 -1.0258 179.108 -179.6883 0.4455 -73.537 73.7418 -73.6424 73.4565 142.6902 -0.0472 0.0206 -142.7169 64.361 -178.9499 -59.3468 -174.3964 -57.7073 61.8957 -57.5303 59.1588 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)/CRV:6.3,8.3/rA:21OCC3CC3CCCCHHHHHHHHHHHH/rB:;s2;s2s3;s3;s5;s5s6;s2;s1s8;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121056 0.000000 4.319142 1.486480 0.000000 3.445748 1.539113 1.479040 0.000000 5.532296 2.682167 1.296930 2.672495 0.000000 6.712786 3.835708 2.674777 4.122091 1.479710 0.000000 6.866974 4.131149 2.674996 3.824840 1.479606 1.532116 0.000000 2.452002 1.512496 2.594570 2.647028 3.576688 4.493050 4.989821 0.000000 1.434775 2.525127 3.887010 3.474422 5.005981 5.981775 6.436772 1.530697 0.000000 3.526483 1.099418 2.219445 2.264888 3.266432 4.262124 4.694486 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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 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 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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85955 0.94409 0.88900 1.22206 0.96685 1.27227 0.46201 0.18969 0.49260 1.17423 0.81419 0.73484 0.51293 0.88459 0.85406 0.91803 0.08740 0.04239 0.16989 1.17421 0.81401 0.73435 0.39182 0.90748 0.90800 0.82377 -0.01570 0.03073 0.13041 1.17417 0.81431 0.73227 0.58476 0.90802 0.85799 0.94252 0.21484 0.11045 0.25946 1.17423 0.81402 0.73614 0.40469 0.90578 0.90792 0.81681 -0.02665 0.04148 0.18300 1.17418 0.81433 0.73528 0.56621 0.90319 0.85538 0.94626 0.18656 0.10614 0.23644 1.17418 0.81434 0.73569 0.56715 0.89044 0.86959 0.94413 0.16072 0.13201 0.23172 1.17428 0.81420 0.72950 0.61436 0.86570 0.90639 0.90317 0.05746 0.18765 0.16608 1.17440 0.81425 0.74700 0.59574 0.88897 0.77482 0.92792 0.11494 0.10393 0.18669 0.51378 0.24015 0.51400 0.23831 0.51290 0.24855 0.51407 0.24301 0.51418 0.24172 0.51380 0.24292 0.51373 0.24322 0.51014 0.28879 0.50791 0.26881 0.51628 0.27056 0.51875 0.29924 0.49426 0.16122 -2.0061 -0.2548 -1.0962 2.3003 -64.7867 -50.7570 -53.9798 -1.3276 -4.4682 -0.7695 -8.2789 5.7508 2.5281 -1.3276 -4.4682 -0.7695 -69.0113 7.9871 -3.2349 5.2291 -6.2365 -17.7151 -6.2426 1.5500 -0.0329 -2.9047 -2215.9456 -292.7838 -125.0194 -68.6523 -57.2356 13.5638 -1.6893 -16.4783 4.6139 -340.2610 -342.9246 -69.0519 -6.6262 2.2883 -1.9561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)/CRV:6.3,8.3/rA:21OCC3CC3CCCCHHHHHHHHHHHH/rB:;s2;s2s3;s3;s5;s5s6;s2;s1s8;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073303 0.000000 4.277159 1.494177 0.000000 3.345961 1.584227 1.496642 0.000000 5.542455 2.712750 1.327833 2.715958 0.000000 6.762052 3.869847 2.719014 4.181952 1.497516 0.000000 6.887320 4.177542 2.717375 3.871383 1.496506 1.570899 0.000000 2.510016 1.530836 2.639985 2.701938 3.646305 4.567603 5.074185 0.000000 1.471665 2.554493 3.923727 3.498378 5.076243 6.069830 6.517774 1.543032 0.000000 3.441687 1.101251 2.217262 2.282493 3.289658 4.294184 4.733597 2.219658 2.832839 0.000000 3.822413 2.317186 2.242956 1.097258 3.313694 4.762760 4.307741 3.600470 4.154252 2.576422 0.000000 3.101855 2.304957 2.238013 1.097645 3.305847 4.753212 4.300376 2.882400 3.543207 3.175306 1.845060 0.000000 7.334473 4.312809 3.318620 4.765886 2.244454 1.096313 2.295699 5.126264 6.557273 4.474030 5.190047 5.497672 0.000000 6.984041 4.308062 3.319070 4.764440 2.244255 1.096293 2.295166 4.653803 6.189012 4.844633 5.504613 5.176860 1.839746 0.000000 7.182677 4.757958 3.316672 4.309875 2.243166 2.295775 1.096261 5.450360 6.898839 5.477717 4.847132 4.476655 3.176660 2.589194 0.000000 7.523528 4.762085 3.315852 4.310888 2.243022 2.296008 1.096301 5.858833 7.230919 5.152837 4.486067 4.843340 2.590270 3.176517 1.839384 0.000000 3.446399 2.167003 3.092212 3.572200 3.809213 4.383753 5.213549 1.108902 2.171552 2.592503 4.451927 3.873544 4.835177 4.315919 5.634878 6.041926 0.000000 2.748289 2.168216 2.777488 2.810387 3.640941 4.577382 4.906760 1.106735 2.176837 3.116579 3.850703 2.613014 5.331488 4.523694 5.060797 5.793941 1.783823 0.000000 2.048807 3.509733 4.780567 4.455260 5.830967 6.702639 7.235545 2.190722 1.102829 3.848450 5.189262 4.348286 7.234195 6.658592 7.521726 8.035654 2.501184 2.517615 0.000000 2.133669 2.803787 4.289367 3.924988 5.438275 6.364314 6.926326 2.187759 1.113034 2.631266 4.380986 4.219165 6.678387 6.573767 7.451267 7.543724 2.521213 3.099521 1.796593 0.000000 0.991277 2.661815 3.770949 2.635195 5.084813 6.405789 6.393699 2.636841 2.010817 2.970966 2.928530 2.511203 6.940403 6.771817 6.752633 6.921283 3.665754 2.949524 2.871784 2.445493 0.000000 4.5680686 0.6743362 0.6186276 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= 113 113 113 113 113 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 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= 3081 NPrTT= 15450 LenC2= 2934 LenP2D= 10469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.21D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.422597560737 -386.480030956242 -0.057433395505 -386.606036747516 -0.126005791274 -386.610991789087 -0.004955041571 -386.613382833350 -0.002391044263 -386.613401564107 -0.000018730757 -386.613408919462 -0.000007355355 -386.613539737876 -0.000130818414 -386.613539600367 0.000000137509 -386.613539844494 -0.000000244127 -386.613539851108 -0.000000006614 -386.613539855229 -0.000000004121 -386.613539855334 -0.000000000105 -386.613539855344 -0.000000000010 -386.613539855346 -0.000000000002 -386.613539855 15 3.850593974540e+02 -1.739492857229e+03 5.479959437689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22517626. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.89271472e-01 -1.00236849e-01 -4.31295538e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015102727 0.017026213 0.013037691 0.001334867 -0.012705847 -0.004163067 0.024910517 0.007865670 -0.007076632 0.000857560 0.021375335 0.002070638 -0.021219805 -0.006779085 0.003305148 -0.002355901 -0.019680197 -0.004865312 -0.010536084 0.015733357 0.007125843 -0.000094523 -0.012575872 0.004513801 0.004065916 -0.010433312 0.004428596 -0.000691510 0.001817437 -0.001004563 -0.001201667 0.002761925 -0.006798664 0.003005107 -0.001678482 0.006881288 -0.002457099 0.001430948 -0.006085066 0.000615452 -0.001461983 0.006519822 0.000509977 -0.002071132 0.006290130 -0.002004312 0.001069007 -0.006261648 0.000822006 -0.000308746 -0.002074780 0.001401506 0.001103533 -0.002444724 -0.003870653 -0.002979503 -0.004291186 -0.003035606 -0.006557286 -0.005405196 -0.005158475 0.007048020 -0.003702117 0.024910517 0.008208890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.620086273373 -386.620105348705 -0.000019075332 -386.620105305636 0.000000043068 -386.620105800702 -0.000000495065 -386.620105819845 -0.000000019143 -386.620105825045 -0.000000005200 -386.620105825381 -0.000000000336 -386.620105825408 -0.000000000027 -386.620105825402 0.000000000006 -386.620105825 9 3.845953105156e+02 -1.730119177222e+03 5.436116561299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22516547. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.748208 -9.938112 -9.919990 -9.919941 -9.917553 -9.909392 -9.908107 -9.907583 -9.900640 -0.915035 -0.796497 -0.775583 -0.681523 -0.596620 -0.573657 -0.545234 -0.521754 -0.473694 -0.453166 -0.429636 -0.426926 -0.414662 -0.386913 -0.366902 -0.340351 -0.327505 -0.317458 -0.309718 -0.281606 -0.269294 -0.254595 -0.231138 -0.217356 -0.207627 -0.020327 0.042919 0.060536 0.080822 0.088741 0.092941 0.105128 0.113379 0.122994 0.133615 0.139078 0.155655 0.168017 0.179142 0.189427 0.200336 0.211164 0.218002 0.226892 0.231282 0.238583 0.258899 0.267273 0.269207 0.273211 0.278079 0.289217 0.313514 0.320097 0.327577 0.344696 0.361271 0.367436 0.381710 0.393444 0.395338 0.409414 0.433465 0.445064 0.461517 0.483434 0.489895 0.528281 0.555608 0.596485 0.655168 0.668507 0.723105 0.800286 0.816765 0.859309 0.873999 0.894796 0.909714 0.927984 0.953250 0.992012 1.030498 1.069670 1.098125 1.107704 1.111451 1.140168 1.162066 1.179734 1.197190 1.206704 1.246305 1.374079 1.445458 1.633307 22.383389 22.503763 22.546956 22.582998 22.618241 22.646486 22.657181 22.787682 41.491388 29.119123 15.960339 15.958015 15.954596 15.955258 15.957100 15.957600 15.957416 15.957360 2.532503 1.516389 1.497441 1.530111 1.651645 1.530903 1.353521 1.337143 1.152436 1.190205 1.535082 0.933325 1.017591 1.180923 1.252322 1.180875 1.048612 1.311203 1.232480 1.333684 1.977876 1.325238 1.530265 1.211722 2.157355 1.424836 1.442227 1.395013 1.187230 1.206822 1.343839 1.024018 1.376865 1.065961 1.431878 0.959564 1.208143 1.103073 1.324083 1.447809 1.517449 1.345295 1.224618 1.409996 1.049239 1.487206 0.910816 1.260317 1.645414 1.386361 1.341124 1.437542 1.360839 1.407552 1.288960 2.107002 1.984442 2.199068 1.811742 2.037287 1.604275 1.793319 2.162260 2.646150 1.371120 2.145029 1.855893 1.757711 1.795852 1.960740 2.005588 2.232332 3.536520 2.530159 2.295388 2.953764 3.002373 2.871825 2.885735 3.106028 2.985436 2.980743 2.785585 2.847451 2.641405 2.613807 2.604980 2.623311 2.724629 3.112505 2.892220 2.756596 2.704426 2.789583 2.751417 4.741340 57.421347 57.409760 57.406381 57.381051 57.379907 57.389584 57.376000 57.411346 105.851936 3.845953105156D+02 PT344.300S 2018-04-13T00:57:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.430428 -0.192542 0.100909 -0.598801 0.042579 -0.523968 -0.519986 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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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13237 0.85949 0.94784 0.90501 1.21606 0.95646 1.26006 0.46440 0.21716 0.48568 1.17428 0.81420 0.73301 0.53167 0.88111 0.83747 0.91257 0.09369 0.05069 0.17181 1.17427 0.81405 0.73479 0.42785 0.89673 0.89497 0.81568 -0.01700 0.03225 0.14101 1.17424 0.81432 0.73116 0.60362 0.89861 0.84247 0.93614 0.21811 0.11021 0.25840 1.17430 0.81406 0.73587 0.44403 0.89419 0.89464 0.80800 -0.03053 0.04246 0.18249 1.17424 0.81434 0.73478 0.58319 0.89365 0.84415 0.93859 0.19175 0.10988 0.23796 1.17424 0.81435 0.73535 0.58241 0.88290 0.85670 0.93662 0.16221 0.13953 0.23234 1.17430 0.81421 0.72961 0.61671 0.85848 0.90016 0.90527 0.05671 0.17385 0.17797 1.17444 0.81426 0.74434 0.60867 0.88782 0.74211 0.94258 0.11747 0.08543 0.20257 0.51304 0.24504 0.51007 0.24508 0.50871 0.24415 0.51100 0.24647 0.51118 0.24525 0.51082 0.24580 0.51078 0.24643 0.50964 0.28872 0.51042 0.26991 0.51713 0.26565 0.51478 0.30511 0.48848 0.16376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C H H H H H H H H H H H H -0.444539 -0.200504 0.085393 -0.587271 0.040494 -0.522523 -0.516663 -0.407263 -0.319685 0.241919 0.244845 0.247134 0.242533 0.243564 0.243381 0.242785 0.201635 0.219673 0.217225 0.180116 0.347750 0.00000 -7.95020195e-01 -2.63043319e-01 -4.39334413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0207 -0.6686 -1.1167 2.4036 -64.6519 -51.4480 -53.5529 -2.8462 -4.1200 -1.4833 -8.1010 5.1030 2.9980 -2.8462 -4.1200 -1.4833 -68.2665 5.6574 -2.4942 4.5368 -13.1335 -15.6353 -4.9863 0.6383 -1.4746 -4.2677 -2247.6182 -304.9401 -120.0825 -94.6709 -39.4892 7.1435 -4.6741 -10.4746 3.2967 -356.3069 -339.7664 -70.2862 -13.6920 -0.3081 -3.8539 0 -386.6201058 7.08E-9 1.086E-4 -6.0228899,3.7939252,2.2289647,-2.1160921,-3.0631178,-1.1027966 C01 [X(C8H12O1)] -0.7950202 -0.2630433 -0.4393344 @ -0.000171801 -0.000207316 -0.000430771 0.000142967 -0.000078502 -0.000021138 -0.000119341 0.000101016 -0.000020853 0.000022470 -0.000043082 -0.000036202 0.000032417 -0.000035984 0.000049171 0.000005499 0.000176853 0.000098820 0.000065899 -0.000158163 -0.000097169 0.000102105 0.000229591 -0.000223200 0.000075819 0.000248267 0.000253982 -0.000038005 0.000047164 0.000031815 0.000013567 -0.000038488 0.000018799 -0.000055131 -0.000030554 0.000025906 0.000011292 -0.000010817 0.000010905 0.000003581 -0.000002796 -0.000036099 0.000003092 0.000026408 -0.000010684 0.000006814 0.000003923 0.000034905 0.000016242 -0.000089501 0.000057962 -0.000041825 -0.000062070 0.000016108 -0.000061653 -0.000127936 0.000047779 -0.000038546 0.000025993 0.000030250 0.000024537 0.000025995 0.000199713 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)/CRV:6.3,8.3/rA:21OCC3CC3CCCCHHHHHHHHHHHH/rB:;s2;s2s3;s3;s5;s5s6;s2;s1s8;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000289902 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)/CRV:6.3,8.3/rA:21OCC3CC3CCCCHHHHHHHHHHHH/rB:;s2;s2s3;s3;s5;s5s6;s2;s1s8;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14119.inp" -scrdir="/scratch/" chk=000289902-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 000289902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 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 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| 0.000428 0.000107 0.021524 0.006017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.792883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 415.2921075591 114 264 114 34 34 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 0 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)/CRV:6.3,8.3/rA:21OCC3CC3CCCCHHHHHHHHHHHH/rB:;s2;s2s3;s3;s5;s5s6;s2;s1s8;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073303 0.000000 4.277159 1.494177 0.000000 3.345961 1.584226 1.496642 0.000000 5.542455 2.712751 1.327834 2.715957 0.000000 6.762052 3.869847 2.719015 4.181952 1.497516 0.000000 6.887320 4.177541 2.717375 3.871382 1.496506 1.570899 0.000000 2.510016 1.530836 2.639984 2.701937 3.646305 4.567603 5.074185 0.000000 1.471665 2.554493 3.923727 3.498378 5.076244 6.069830 6.517774 1.543032 0.000000 3.441687 1.101251 2.217262 2.282492 3.289659 4.294184 4.733597 2.219658 2.832840 0.000000 3.822413 2.317186 2.242956 1.097258 3.313694 4.762760 4.307741 3.600469 4.154252 2.576421 0.000000 3.101856 2.304957 2.238013 1.097646 3.305848 4.753212 4.300376 2.882401 3.543208 3.175307 1.845061 0.000000 7.334474 4.312809 3.318621 4.765885 2.244455 1.096313 2.295699 5.126264 6.557274 4.474031 5.190047 5.497672 0.000000 6.984042 4.308062 3.319070 4.764441 2.244255 1.096294 2.295167 4.653803 6.189013 4.844634 5.504614 5.176860 1.839747 0.000000 7.182677 4.757958 3.316672 4.309875 2.243166 2.295775 1.096261 5.450360 6.898839 5.477717 4.847132 4.476655 3.176660 2.589195 0.000000 7.523529 4.762085 3.315852 4.310888 2.243021 2.296007 1.096301 5.858833 7.230920 5.152837 4.486068 4.843341 2.590270 3.176517 1.839385 0.000000 3.446399 2.167003 3.092212 3.572199 3.809214 4.383754 5.213549 1.108902 2.171552 2.592503 4.451927 3.873545 4.835177 4.315919 5.634879 6.041926 0.000000 2.748289 2.168216 2.777488 2.810387 3.640942 4.577382 4.906761 1.106735 2.176837 3.116579 3.850703 2.613015 5.331488 4.523694 5.060797 5.793942 1.783822 0.000000 2.048806 3.509733 4.780566 4.455260 5.830967 6.702639 7.235545 2.190722 1.102829 3.848450 5.189261 4.348286 7.234195 6.658592 7.521726 8.035654 2.501184 2.517614 0.000000 2.133669 2.803787 4.289367 3.924987 5.438275 6.364314 6.926326 2.187758 1.113035 2.631266 4.380985 4.219165 6.678387 6.573767 7.451267 7.543724 2.521213 3.099521 1.796594 0.000000 0.991278 2.661815 3.770949 2.635195 5.084813 6.405789 6.393699 2.636841 2.010817 2.970967 2.928529 2.511203 6.940404 6.771818 6.752632 6.921283 3.665754 2.949523 2.871784 2.445493 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2)/CRV:6.3,8.3/rA:21OCC3CC3CCCCHHHHHHHHHHHH/rB:;s2;s2s3;s3;s5;s5s6;s2;s1s8;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 4.5680695 0.6743362 0.6186275 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= 3081 NPrTT= 15450 LenC2= 2934 LenP2D= 10469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.21D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.445066520168 -386.497088628659 -0.052022108491 -386.611327477098 -0.114238848439 -386.617151071878 -0.005823594780 -386.620009824334 -0.002858752456 -386.620034460578 -0.000024636245 -386.620044565816 -0.000010105238 -386.620045738768 -0.000001172952 -386.620108540649 -0.000062801881 -386.620108593681 -0.000000053032 -386.620108601914 -0.000000008233 -386.620108612311 -0.000000010397 -386.620108612863 -0.000000000552 -386.620108612890 -0.000000000026 -386.620108612901 -0.000000000011 -386.620108613 15 3.845953027101e+02 -1.730119160421e+03 5.436116415395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22516739. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22513695. 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= 6555 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= 4.12D-15 1.52D-09 XBig12= 1.57D+02 8.76D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 2.82D+01 2.10D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 1.03D-01 5.19D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 2.75D-05 1.04D-03. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 2.63D-09 8.15D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 1.38D-13 4.32D-08. 1 vectors produced by pass 6 Test12= 4.12D-15 1.52D-09 XBig12= 1.66D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.053 -3.769 84.333 -4.504 -2.111 64.486 186.978 -13.841 141.016 -9.732 -6.248 105.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497S 2018-04-13T00:59:55.000+02:00 -18.74821 -9.93811 -9.91999 -9.91994 -9.91755 -9.90939 -9.90811 -9.90758 -9.90064 -0.91503 -0.79650 -0.77558 -0.68152 -0.59662 -0.57366 -0.54523 -0.52175 -0.47369 -0.45317 -0.42964 -0.42693 -0.41466 -0.38691 -0.36690 -0.34035 -0.32750 -0.31746 -0.30972 -0.28161 -0.26929 -0.25460 -0.23114 -0.21736 -0.20763 -0.02033 0.04292 0.06054 0.08081 0.08874 0.09294 0.10513 0.11338 0.12299 0.13361 0.13908 0.15566 0.16802 0.17914 0.18942 0.20033 0.21116 0.21800 0.22689 0.23128 0.23858 0.25890 0.26728 0.26921 0.27321 0.27808 0.28921 0.31351 0.32010 0.32757 0.34470 0.36127 0.36743 0.38171 0.39344 0.39534 0.40942 0.43346 0.44506 0.46152 0.48343 0.48990 0.52827 0.55560 0.59648 0.65517 0.66851 0.72310 0.80028 0.81676 0.85931 0.87400 0.89479 0.90971 0.92798 0.95325 0.99201 1.03049 1.06967 1.09812 1.10770 1.11145 1.14017 1.16206 1.17973 1.19719 1.20670 1.24630 1.37408 1.44546 1.63331 22.38339 22.50377 22.54696 22.58300 22.61824 22.64649 22.65718 22.78768 41.49139 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 O C C C C C C C C H H H H H H H H H H H H -0.444547 -0.200541 0.085416 -0.587291 0.040511 -0.522533 -0.516665 -0.407229 -0.319662 0.241922 0.244847 0.247145 0.242536 0.243560 0.243380 0.242785 0.201625 0.219661 0.217223 0.180105 0.347751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.096797 0.041381 0.085416 -0.095298 0.040511 -0.036437 -0.030500 0.014057 0.077667 0.00000 8.01679621e-01 -2.43913124e-01 4.38267922e-01 1.24053170e+02 -3.76932093e+00 8.43326297e+01 -4.50432548e+00 -2.11134741e+00 6.44855856e+01 -9.2918 -0.0006 0.0001 0.0007 4.4184 17.4904 47.7883 72.8660 104.8205 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 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|A|A|A|A|A|A 47.6280 72.8386 104.8118 153.6672 184.9524 231.5064 263.5134 338.0926 371.7992 395.0580 444.2454 505.2956 595.2598 744.9941 755.7605 809.4649 832.7850 854.7145 910.2835 943.1004 960.4387 977.5986 991.3912 1019.4349 1023.3381 1038.2942 1058.3346 1065.2604 1074.4870 1085.5124 1117.1282 1127.0817 1180.8432 1209.1887 1242.4875 1304.0126 1320.7553 1362.9440 1380.3006 1425.3523 1428.2767 1442.9123 1450.8275 1472.9850 1919.0389 2939.5158 2982.8300 3042.6006 3059.0916 3063.4786 3069.3745 3074.0714 3075.1248 3157.7539 3160.7604 3176.3358 3553.0898 4.6237 4.0457 2.9264 2.9963 2.4383 2.2734 2.3833 1.7414 2.3698 1.8395 2.4821 3.9687 3.2360 1.0335 2.4525 1.4235 1.8019 2.0073 1.6700 2.3224 3.4828 1.3560 5.3815 1.5227 2.3284 1.2685 1.4579 1.4205 2.0564 1.5962 1.5292 1.2639 1.4332 1.2959 1.6640 1.4987 1.2225 1.7473 1.2233 1.0827 1.1309 1.0933 1.3350 1.0864 11.3019 1.0702 1.0612 1.0959 1.0565 1.0892 1.0505 1.0937 1.0617 1.1144 1.1154 1.1138 1.0657 0.0062 0.0126 0.0189 0.0417 0.0491 0.0718 0.0975 0.1173 0.1930 0.1691 0.2886 0.5970 0.6756 0.3380 0.8253 0.5495 0.7363 0.8640 0.8153 1.2170 1.8929 0.7635 3.1164 0.9324 1.4366 0.8057 0.9621 0.9498 1.3988 1.1081 1.1244 0.9460 1.1774 1.1163 1.5135 1.5015 1.2565 1.9124 1.3732 1.2960 1.3592 1.3411 1.6557 1.3888 24.5227 5.4482 5.5627 5.9774 5.8251 6.0226 5.8309 6.0895 5.9154 6.5474 6.5655 6.6210 7.9267 1.7794 0.3767 3.2566 0.8371 4.7556 7.3086 17.3060 68.7509 55.3351 76.5073 4.0922 1.6762 0.5776 5.1412 10.7526 1.5134 5.1137 7.0200 22.9454 19.9423 44.4690 7.9650 9.3401 8.0374 53.3713 4.4397 0.1251 10.5733 7.3489 0.3071 3.7256 0.0359 14.1196 2.2584 5.6296 2.3620 9.7568 6.2080 22.0678 6.9296 5.0747 13.8170 2.3643 3.1607 0.4762 76.8751 25.9073 12.4903 21.7085 32.7272 20.3548 49.3635 22.1061 12.8479 0.0450 25.1948 2.3057 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 -0.01 0.32 -0.01 0.04 -0.18 0.01 0.01 -0.14 0.03 0.03 -0.19 0.02 0.00 -0.01 0.01 -0.01 0.15 0.08 -0.03 0.14 -0.02 0.06 -0.18 0.00 -0.06 0.00 -0.03 0.04 -0.18 0.03 0.04 -0.21 0.04 0.01 -0.20 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