Gaussian 09 GINC-KIMIK2031 CBGUSER 000078436 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:11,9,10,5,7,8,6,12,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20OOOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s3s4s7;s9;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27032.inp" -scrdir="/scratch/" chk=000078436.chk nprocshared=4 mem=7GB #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 000078436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 11 11 11 6 18 8 19 12 20 12 6 8 11 7 9 12 10 10 13 14 15 16 17 1.3645 0.97 1.3626 0.9694 1.3604 0.981 1.2341 1.3948 1.3949 1.4951 1.3948 1.3949 1.4567 1.3949 1.3948 1.0868 1.0867 1.0955 1.0944 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 12 6 6 8 1 1 5 6 6 9 2 2 5 7 7 10 8 8 9 5 5 5 15 15 16 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 18 19 20 8 11 11 5 7 7 9 12 12 5 10 10 10 13 13 9 14 14 15 16 17 16 17 17 4 7 7 110.9455 111.3215 111.8552 119.9973 120.0937 119.909 119.9353 120.0653 119.9994 120.009 120.9698 119.0213 120.8348 119.1625 120.0026 119.9911 121.7671 118.2371 120.0007 120.3507 119.6484 110.4 113.1282 110.3996 106.6301 109.4844 106.6358 122.2747 112.3905 125.3347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 20 20 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 6 6 12 12 6 6 9 9 2 2 5 5 7 7 13 13 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 8 8 12 12 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 5 7 5 10 4 7 1 7 1 7 2 10 2 10 15 16 17 15 16 17 9 12 9 12 10 13 10 13 3 4 3 4 9 14 9 14 8 14 8 14 175.9797 -3.9953 -0.0538 -179.9825 -0.039 -179.9774 -179.9653 0.0098 0.0223 179.9974 -179.9376 -0.0095 0.0748 -179.9971 -119.4568 -0.0589 119.3459 60.5308 179.9286 -60.6665 179.9743 -0.0091 -0.0007 -179.9842 -0.0087 179.1863 179.975 -0.8299 149.919 -30.0172 -30.0646 149.9992 179.9293 0.1252 0.0 -179.8041 0.0091 179.8146 -179.2141 0.5914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3694 LenP2D= 13203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.52D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.01148 0.01611 0.01892 0.02111 0.02148 0.02155 0.02156 0.02157 0.02159 0.02180 0.02191 0.02281 0.05236 0.07049 0.07398 0.07970 0.14979 0.15841 0.15939 0.16000 0.16000 0.16053 0.16154 0.18454 0.21714 0.22434 0.23815 0.24576 0.24945 0.25005 0.25053 0.26544 0.31441 0.33134 0.34191 0.34282 0.34311 0.35172 0.35230 0.37082 0.41918 0.42488 0.45210 0.46221 0.46505 0.47425 0.49757 0.51275 0.52613 0.53305 0.54678 0.76694 0.83089 RFO step: Lambda=-3.81071660D-06. 1 2 3 0.00177611 0.00000273 0.00000000 0.00000266 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.60955 1.93530 2.64213 1.87198 2.62866 1.87928 2.42297 2.68166 2.67902 2.86404 2.72318 2.69280 2.74966 2.68774 2.63736 2.06593 2.06466 2.09526 2.07903 2.09518 1.88398 1.93829 1.89708 2.04955 2.11358 2.12006 2.05629 2.11788 2.10902 2.08239 2.06335 2.13745 2.11646 2.02340 2.14333 2.10589 2.06927 2.10803 2.07620 2.07469 2.13230 1.95595 1.91341 1.95564 1.87245 1.88982 1.87286 2.09378 2.01864 2.17077 3.13969 -0.00132 0.00003 -3.14099 0.00269 -3.13851 -3.13982 0.00119 0.00130 -3.14088 -3.14107 -0.00008 0.00100 -3.14120 -2.07320 0.00393 2.08136 1.06789 -3.13816 -1.06073 3.13931 -0.00126 -0.00168 3.14093 0.00105 -3.14119 3.14157 -0.00067 -3.14002 0.00199 0.00263 -3.13855 3.14048 -0.00179 -0.00053 3.14038 0.00003 -3.14086 -3.14090 0.00140 0.00015 0.00065 -0.00013 0.00007 -0.00042 0.00009 0.00051 0.00007 0.00000 0.00000 0.00049 -0.00006 0.00009 0.00002 -0.00006 0.00003 0.00000 0.00001 0.00005 0.00005 0.00065 0.00000 0.00013 0.00014 -0.00008 -0.00006 -0.00035 0.00058 -0.00023 0.00001 0.00035 -0.00036 -0.00001 0.00001 0.00000 0.00008 -0.00001 -0.00007 0.00000 0.00003 -0.00003 -0.00001 -0.00006 0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00011 0.00007 0.00001 -0.00001 -0.00004 -0.00006 -0.00006 -0.00002 -0.00005 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00005 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00027 -0.00027 0.00009 -0.00002 0.00022 0.00001 -0.00027 -0.00013 -0.00008 -0.00012 -0.00011 -0.00012 -0.00017 -0.00011 -0.00008 -0.00004 -0.00006 -0.00009 -0.00003 -0.00009 0.00070 0.00009 0.00008 -0.00001 -0.00001 0.00003 -0.00009 0.00006 0.00003 -0.00001 0.00005 -0.00004 -0.00003 0.00005 -0.00002 -0.00002 -0.00004 0.00006 0.00003 -0.00002 0.00000 -0.00010 0.00015 -0.00006 -0.00003 0.00005 0.00000 -0.00008 -0.00001 0.00009 0.00013 -0.00072 0.00006 -0.00024 0.00023 -0.00030 -0.00031 0.00054 -0.00046 0.00039 -0.00033 -0.00001 -0.00018 0.00014 -0.00001 -0.00001 0.00004 -0.00017 -0.00017 -0.00012 0.00032 0.00030 -0.00056 -0.00058 0.00003 0.00019 0.00005 0.00021 0.00062 0.00006 0.00060 0.00005 -0.00020 0.00028 -0.00051 -0.00002 0.00048 -0.00002 0.00033 -0.00018 -0.00036 0.00152 -0.00058 0.00009 -0.00132 0.00008 0.00101 0.00040 0.00016 0.00020 0.00068 0.00004 0.00040 0.00023 0.00008 0.00014 0.00010 0.00019 0.00018 0.00030 0.00217 -0.00033 0.00053 0.00052 -0.00017 -0.00036 -0.00037 0.00118 -0.00081 0.00036 0.00013 -0.00050 0.00001 0.00005 -0.00006 0.00013 0.00029 -0.00042 -0.00014 0.00032 -0.00018 0.00012 -0.00059 0.00026 0.00028 -0.00017 0.00011 0.00064 0.00033 -0.00097 0.00276 0.00361 0.00023 0.00015 -0.00204 -0.00241 -0.00138 -0.00222 -0.00047 -0.00131 0.00014 0.00022 -0.00077 -0.00069 -0.00014 -0.00011 -0.00019 0.00080 0.00084 0.00075 0.00172 0.00062 0.00260 0.00149 -0.00091 -0.00103 0.00024 0.00013 -0.00169 -0.00209 -0.00284 -0.00323 0.00149 0.00083 0.00141 0.00075 -0.00104 -0.00035 -0.00092 -0.00023 -0.00009 0.00125 -0.00050 0.00007 -0.00111 0.00009 0.00074 0.00027 0.00008 0.00008 0.00057 -0.00008 0.00023 0.00012 0.00000 0.00010 0.00005 0.00010 0.00015 0.00021 0.00286 -0.00023 0.00062 0.00051 -0.00018 -0.00033 -0.00046 0.00123 -0.00077 0.00035 0.00019 -0.00054 -0.00001 0.00010 -0.00008 0.00011 0.00026 -0.00036 -0.00012 0.00030 -0.00018 0.00002 -0.00044 0.00019 0.00025 -0.00012 0.00011 0.00057 0.00032 -0.00088 0.00289 0.00289 0.00029 -0.00009 -0.00181 -0.00271 -0.00169 -0.00168 -0.00093 -0.00092 -0.00019 0.00021 -0.00095 -0.00054 -0.00016 -0.00012 -0.00015 0.00063 0.00067 0.00063 0.00204 0.00092 0.00203 0.00091 -0.00088 -0.00084 0.00030 0.00034 -0.00107 -0.00202 -0.00224 -0.00319 0.00129 0.00111 0.00091 0.00073 -0.00055 -0.00037 -0.00059 -0.00041 2.60947 1.93656 2.64163 1.87205 2.62755 1.87937 2.42370 2.68193 2.67910 2.86412 2.72375 2.69272 2.74988 2.68786 2.63737 2.06603 2.06471 2.09536 2.07918 2.09539 1.88684 1.93806 1.89770 2.05006 2.11340 2.11972 2.05582 2.11912 2.10825 2.08274 2.06353 2.13691 2.11645 2.02350 2.14324 2.10599 2.06953 2.10766 2.07608 2.07499 2.13212 1.95597 1.91297 1.95583 1.87271 1.88970 1.87296 2.09434 2.01896 2.16989 -3.14060 0.00156 0.00032 -3.14108 0.00088 -3.14122 -3.14151 -0.00049 0.00036 3.14138 -3.14126 0.00013 0.00005 3.14144 -2.07336 0.00381 2.08121 1.06853 -3.13749 -1.06009 3.14135 -0.00034 0.00035 -3.14134 0.00017 3.14116 -3.14132 -0.00033 -3.14110 -0.00004 0.00039 3.14145 -3.14141 -0.00068 0.00038 3.14111 -0.00052 -3.14123 -3.14150 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000651 0.000165 0.008974 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.642317e-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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 11 11 11 6 18 8 19 12 20 12 6 8 11 7 9 12 10 10 13 14 15 16 17 1.3809 1.0241 1.3982 0.9906 1.391 0.9945 1.2822 1.4191 1.4177 1.5156 1.441 1.425 1.4551 1.4223 1.3956 1.0932 1.0926 1.1088 1.1002 1.1087 -DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 8 12 6 6 8 1 1 5 6 6 9 2 2 5 7 7 10 8 8 9 5 5 5 15 15 16 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 18 19 20 8 11 11 5 7 7 9 12 12 5 10 10 10 13 13 9 14 14 15 16 17 16 17 17 4 7 7 107.9441 111.0558 108.6945 117.4306 121.0992 121.4702 117.8165 121.3457 120.8378 119.3121 118.2211 122.4667 121.2641 115.9323 122.8036 120.6584 118.5606 120.781 118.9575 118.8709 122.1716 112.0679 109.6305 112.0499 107.2837 108.2785 107.3068 119.9646 115.6595 124.3759 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = -0.0001|-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 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 18 18 19 19 20 20 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 6 6 12 12 6 6 9 9 2 2 5 5 7 7 13 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 6 6 8 8 12 12 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 5 7 5 10 4 7 1 7 1 7 2 10 2 10 15 16 17 15 16 17 9 12 9 12 10 13 10 13 3 4 3 4 9 14 9 14 8 14 8 -180.1091 -0.0757 0.0017 -179.9657 0.1539 -179.8232 -179.8986 0.0682 0.0742 180.041 -179.9699 -0.0048 0.0574 180.0225 -118.7858 0.225 119.2532 61.1859 -179.8033 -60.7751 179.8691 -0.0722 -0.0965 -180.0378 0.0602 180.0232 -180.0011 -0.0381 -179.9102 0.1139 0.1505 180.1746 -180.0635 -0.1027 -0.0303 179.9305 0.0016 -179.9579 -179.9606 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,9,10,5,7,8,6,12,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20OOOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s3s4s7;s9;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.786826 0.000000 4.077204 6.238794 0.000000 2.742191 6.414193 2.273002 0.000000 2.388952 2.398107 4.713174 4.322845 0.000000 1.364524 3.666457 3.586946 2.949643 1.394844 0.000000 2.390465 4.152143 2.341460 2.392570 2.415882 1.394785 0.000000 3.661269 1.362639 4.917013 5.069253 1.394870 2.415930 2.789601 0.000000 3.662401 3.653398 2.728649 3.568590 2.789851 2.416079 1.394936 2.416019 0.000000 4.154276 2.378037 4.097908 4.766689 2.416066 2.789753 2.415912 1.394926 1.394844 0.000000 2.827613 2.841587 6.045338 5.319805 1.495083 2.504431 3.785988 2.502127 4.284932 3.784627 0.000000 2.828820 5.608606 1.360392 1.234078 3.756701 2.481640 1.456719 4.246182 2.457538 3.740786 4.985741 0.000000 4.559017 4.511787 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-0.02730 -0.01241 -0.00423 0.00397 -0.00796 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13218 0.85956 0.94213 0.87749 1.09690 1.10849 1.29297 0.25486 0.34125 0.50684 1.13222 0.85951 0.94669 0.87773 1.02129 1.16630 1.30105 0.22773 0.34243 0.51790 1.13229 0.85944 0.95118 0.87265 1.04912 1.18804 1.24015 0.24267 0.39502 0.47543 1.13245 0.85925 0.96618 0.86275 1.25064 1.09609 1.06007 0.39063 0.28940 0.37150 1.17419 0.81401 0.74440 0.34204 0.90717 0.90461 0.84787 -0.05962 -0.09655 0.26975 1.17436 0.81376 0.77259 0.31553 0.95441 0.80576 0.80832 0.05115 0.06491 0.17679 1.17412 0.81397 0.74565 0.38703 0.88356 0.93532 0.87937 -0.04684 -0.13708 0.25863 1.17438 0.81389 0.77702 0.28483 0.78294 0.97674 0.80598 0.02264 -0.01565 0.18032 1.17437 0.81400 0.75505 0.54279 0.94089 0.93708 0.74557 0.06816 0.10078 0.22261 1.17427 0.81411 0.74576 0.52254 0.91935 0.93231 0.80980 0.05031 0.15657 0.25541 1.17412 0.81433 0.71876 0.74333 0.91860 0.92090 0.92375 0.24686 0.22835 0.18497 1.17452 0.81383 0.80395 0.20520 0.93327 0.80046 0.75581 0.15192 0.11470 0.15313 0.51537 0.21714 0.51448 0.22809 0.51215 0.25745 0.50683 0.18668 0.51203 0.25581 0.47625 0.14080 0.49073 0.13579 0.47737 0.13779 0.4867 -0.2620 -0.8891 1.0469 -56.8233 -70.4094 -71.8907 10.8227 3.1111 -2.5421 9.5511 -4.0349 -5.5162 10.8227 3.1111 -2.5421 -25.3765 -18.3503 0.9572 -5.5479 1.8025 -16.2013 -2.7319 1.0366 1.3539 5.3977 -1439.1650 -730.5855 -97.2287 164.1118 54.3414 -34.1946 -5.2199 -2.2581 3.0477 -428.0065 -308.6510 -150.7073 -7.6057 2.7861 -4.1515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,9,10,5,7,8,6,12,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20OOOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s3s4s7;s9;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.850355 0.000000 4.237290 6.404072 0.000000 2.576000 6.460564 2.315290 0.000000 2.397827 2.453981 4.896490 4.286942 0.000000 1.380916 3.721374 3.724211 2.868245 1.419073 0.000000 2.460467 4.207433 2.409364 2.422381 2.487347 1.441044 0.000000 3.678073 1.398153 5.053079 5.077705 1.417676 2.424278 2.810930 0.000000 3.745406 3.672067 2.822812 3.711685 2.866194 2.473407 1.424969 2.427512 0.000000 4.223466 2.391023 4.218362 4.872218 2.493485 2.842667 2.450819 1.422290 1.395633 0.000000 2.847323 2.936134 6.259157 5.253097 1.515585 2.555886 3.882485 2.559333 4.381695 3.881737 0.000000 2.849312 5.662305 1.391026 1.282179 3.796379 2.485327 1.455056 4.265286 2.524634 3.795942 5.040101 0.000000 4.626021 4.557720 2.464867 4.022163 3.959252 3.457316 2.171469 3.428976 1.093242 2.169012 5.474810 2.741796 0.000000 5.314895 2.578831 4.895456 5.852127 3.464436 3.934398 3.454954 2.171920 2.182960 1.092571 4.731159 4.702808 2.536896 0.000000 3.603595 2.961322 6.900566 5.964813 2.188386 3.292071 4.535914 2.908812 4.903230 4.257922 1.108762 5.722642 5.978005 4.990502 0.000000 2.341706 4.013323 6.296154 4.908520 2.151213 2.624280 4.062858 3.454548 4.870885 4.644489 1.100173 4.969724 5.940415 5.591819 1.778923 0.000000 3.609131 2.955018 6.901695 5.969210 2.188132 3.294548 4.537244 2.905837 4.902982 4.255924 1.108721 5.725052 5.977660 4.987911 1.797143 1.779153 0.000000 1.024119 5.654016 3.644178 1.655933 3.245513 1.956313 2.459471 4.380408 3.875607 4.651772 3.863478 2.281207 4.572712 5.733172 4.596392 3.346146 4.602559 0.000000 4.828167 0.990607 7.009881 6.761473 2.506332 3.910443 4.688825 1.982763 4.404142 3.240550 2.428062 6.118569 5.369949 3.554864 2.308931 3.525807 2.300652 5.736725 0.000000 4.698300 7.351664 0.994471 2.356234 5.704927 4.433651 3.248607 5.983441 3.810092 5.204465 6.989513 1.952104 3.436463 5.889093 7.649104 6.904356 7.651609 3.934311 7.917918 0.000000 1.7086914 0.6801301 0.4880171 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3916 NPrTT= 20376 LenC2= 3683 LenP2D= 13119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.86D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.555914623437 -609.574289063489 -0.018374440052 -609.741438278165 -0.167149214676 -609.717991364122 0.023446914043 -609.810085763863 -0.092094399741 -609.817139150545 -0.007053386682 -609.817466896664 -0.000327746119 -609.817563250159 -0.000096353495 -609.817570007136 -0.000006756977 -609.817582943906 -0.000012936771 -609.817582931935 0.000000011971 -609.817583115843 -0.000000183908 -609.817583167242 -0.000000051398 -609.817583172755 -0.000000005513 -609.817583173422 -0.000000000667 -609.817583173427 -0.000000000005 -609.817583173439 -0.000000000012 -609.817583173 17 6.079409020152e+02 -2.822440379368e+03 9.076721782631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91478623e-01 -1.03067787e-01 -3.49812621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025214471 0.023138554 -0.005543840 0.015147872 -0.022226009 0.001292348 -0.005360082 -0.025216171 -0.010163970 -0.026483926 0.043300331 0.009374563 0.001468197 0.024704001 -0.001436021 0.000464191 -0.000772693 0.004161682 -0.019552900 -0.016073885 -0.001225735 -0.014389997 0.000517521 -0.000155823 0.015085130 -0.014777668 -0.001324496 -0.003946018 -0.020985027 0.002311776 0.003054653 0.005241537 -0.000724216 0.025081563 -0.017598381 -0.003618839 -0.005446562 -0.000437724 -0.001194001 0.004194396 -0.003275295 0.000649554 0.007682949 0.001725360 -0.006206905 -0.004917240 0.000844241 0.000028275 0.007582809 0.002477209 0.005852281 -0.024909070 0.001924452 0.006773378 0.011151236 0.015042395 -0.001073827 -0.011121671 0.002447252 0.002223817 0.043300331 0.013025152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.840520686099 -609.840625174526 -0.000104488426 -609.840612498355 0.000012676171 -609.840627585438 -0.000015087083 -609.840674531419 -0.000046945981 -609.840673617045 0.000000914374 -609.840674843357 -0.000001226312 -609.840674817732 0.000000025625 -609.840674858331 -0.000000040599 -609.840674859085 -0.000000000755 -609.840674859109 -0.000000000024 -609.840674859105 0.000000000004 -609.840674859 12 6.070800277382e+02 -2.800846867043e+03 8.974241843779e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -18.822175 -18.809804 -18.786170 -18.779355 -10.049562 -9.987541 -9.986415 -9.931308 -9.927992 -9.925345 -9.913002 -9.907866 -1.029453 -0.989638 -0.976696 -0.940454 -0.792610 -0.726707 -0.699856 -0.640579 -0.616586 -0.564412 -0.561483 -0.518121 -0.481188 -0.457679 -0.444666 -0.431076 -0.415387 -0.397366 -0.389694 -0.382939 -0.357287 -0.356113 -0.349580 -0.343921 -0.341602 -0.322865 -0.306122 -0.286054 -0.284351 -0.248644 -0.216996 -0.207692 -0.090853 -0.038800 0.000423 0.019866 0.031206 0.078842 0.103293 0.109708 0.113011 0.135365 0.141479 0.149335 0.160968 0.168619 0.180631 0.181412 0.197057 0.231381 0.234033 0.252824 0.259987 0.271501 0.283368 0.293636 0.294876 0.301422 0.335799 0.346519 0.352465 0.363875 0.369136 0.378468 0.395082 0.395385 0.402737 0.414007 0.417895 0.428203 0.463273 0.472581 0.507672 0.512855 0.519810 0.542242 0.556129 0.590593 0.612133 0.641990 0.663810 0.679779 0.696058 0.713166 0.738100 0.740843 0.760314 0.776479 0.822675 0.836317 0.884230 0.922306 0.930630 0.936675 0.949725 0.985952 0.997577 1.022089 1.046466 1.054028 1.074334 1.096628 1.132781 1.170115 1.218159 1.233675 1.280845 1.402188 1.571055 1.691179 1.710411 1.758668 22.236754 22.475980 22.555356 22.571902 22.612228 22.659345 22.700714 22.772382 41.450988 41.499920 41.530688 41.541360 29.116096 29.116597 29.116001 29.117457 15.956881 15.955613 15.956421 15.952911 15.954214 15.954826 15.954247 15.956064 2.482459 2.575864 2.540544 2.857394 1.630294 1.623598 1.742010 1.532685 1.897027 1.777293 1.634761 1.775913 1.616416 1.725253 1.606877 2.355293 1.331799 1.198539 1.479791 1.415858 1.746694 1.324336 1.908531 1.738495 1.787416 2.249668 1.950999 2.198709 1.801100 2.545749 1.693413 1.687905 2.061025 1.619183 1.977057 1.535120 1.589918 1.801743 1.949984 1.334831 1.809835 1.962739 1.231709 2.001632 1.856907 1.389128 2.214918 1.240946 1.678535 1.248472 1.730265 1.531012 1.194626 1.698807 1.684513 1.971177 1.348276 1.558913 1.956045 2.299452 1.357124 2.023152 1.945410 1.450706 1.586697 1.719051 2.677099 2.240890 2.351186 2.417237 1.955821 1.519510 2.093025 2.069038 1.654721 2.567508 2.641441 2.619926 3.189857 2.659693 2.169001 2.925967 2.594816 2.604799 2.545119 2.612737 2.292138 2.604884 3.090083 2.459640 2.943415 2.738683 2.831595 3.088366 2.928817 2.676929 2.781298 2.860734 2.808612 2.548269 2.862670 2.908443 3.080816 3.004045 2.686398 2.801630 2.662792 2.857488 4.896754 5.053101 5.196685 5.122515 57.411186 57.404350 57.405379 57.408383 57.396910 57.393552 57.396113 57.382882 105.853128 105.846131 105.841203 105.845383 6.070800277382D+02 PT831.600S 2017-06-11T09:29:27.000+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 O O O O C C C C C C C C H H H H H H H H -0.412670 -0.392835 -0.406002 -0.278968 0.152130 0.062426 0.106268 0.196901 -0.301303 -0.380437 -0.873964 0.093209 0.267491 0.257425 0.230399 0.306491 0.232163 0.382949 0.373484 0.384844 0.00000 -9.98754 -9.98641 -9.93131 -9.92799 -9.92534 -9.91300 -9.90787 -1.02945 -0.98964 -0.97670 -0.94045 -0.79261 -0.72671 -0.69986 -0.64058 -0.61659 -0.56441 -0.56148 -0.51812 -0.48119 -0.45768 -0.44467 -0.43108 -0.41539 -0.39737 -0.38969 -0.38294 -0.35729 -0.35611 -0.34958 -0.34392 -0.34160 -0.32286 -0.30612 -0.28605 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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 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 -18.82217 -18.80980 -18.78617 -18.77936 -10.04956 -9.98754 -9.98641 -9.93131 -9.92799 -9.92534 -9.91300 -9.90787 -1.02945 -0.98964 -0.97670 -0.94045 -0.79261 -0.72671 -0.69986 -0.64058 -0.61659 -0.56441 -0.56148 -0.51812 -0.48119 -0.45768 -0.44467 -0.43108 -0.41539 -0.39737 -0.38969 -0.38294 -0.35729 -0.35611 -0.34958 -0.34392 -0.34160 -0.32286 -0.30612 -0.28605 -0.28435 -0.24864 -0.21700 -0.20769 -0.09085 -0.03880 0.00042 0.01987 0.03121 0.07884 0.10329 0.10971 0.11301 0.13537 0.14148 0.14933 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13228 0.85946 0.94538 0.89824 1.11768 1.08295 1.26137 0.28922 0.32938 0.50553 1.13231 0.85943 0.94981 0.89637 1.00420 1.15230 1.29875 0.23878 0.35487 0.52317 1.13234 0.85940 0.95252 0.89044 1.01844 1.15766 1.27573 0.23564 0.39065 0.51285 1.13249 0.85925 0.96292 0.88368 1.24460 1.06639 1.07685 0.43667 0.25787 0.42273 1.17426 0.81404 0.74344 0.38156 0.89524 0.89127 0.83803 -0.07003 -0.10679 0.26750 1.17447 0.81378 0.77137 0.38040 0.93805 0.80179 0.78016 0.05149 0.04658 0.18782 1.17419 0.81404 0.74176 0.42948 0.87094 0.91513 0.87585 -0.04503 -0.15617 0.27682 1.17450 0.81389 0.77638 0.35922 0.76271 0.96504 0.78780 0.01658 -0.03177 0.19223 1.17440 0.81402 0.75467 0.56323 0.93943 0.93003 0.73526 0.06178 0.11618 0.22206 1.17430 0.81414 0.74660 0.53594 0.91530 0.92319 0.80420 0.05587 0.14102 0.25362 1.17416 0.81435 0.71751 0.74843 0.91479 0.90734 0.91792 0.24655 0.21620 0.19423 1.17461 0.81386 0.80269 0.22289 0.91171 0.79761 0.73697 0.12033 0.07924 0.17669 0.51157 0.21562 0.51021 0.23177 0.50647 0.26294 0.50357 0.19203 0.50655 0.26357 0.44282 0.16441 0.48113 0.14498 0.47065 0.13980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C H H H H H H H H -0.421492 -0.410007 -0.425658 -0.343438 0.171484 0.054104 0.103001 0.183428 -0.311075 -0.364186 -0.851480 0.163404 0.272811 0.258021 0.230591 0.304402 0.229887 0.392769 0.373888 0.389545 0.00000 3.38513438e-01 -1.83896604e-01 1.22825815e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8604 -0.4674 0.0312 0.9797 -56.4904 -72.0188 -71.7243 10.5896 -0.1142 0.2724 10.2541 -5.2743 -4.9798 10.5896 -0.1142 0.2724 -24.3819 -18.6661 8.5604 0.6861 3.9514 1.8602 -4.2487 1.6468 3.8893 -0.6170 -1440.4502 -783.3784 -79.9340 162.6821 -15.7589 -36.8486 12.8429 -17.2108 15.2263 -461.7552 -314.4461 -156.3261 9.5818 -5.3971 -4.8072 0 -609.8406749 9.676E-9 2.298E-4 7.6236382,-3.9212943,-3.7023439,7.8730817,-0.084918,0.2025192 C01 [X(C8H8O4)] 0.3385134 -0.1838966 0.0122826 @ 0.000714054 -0.000115350 0.000011292 -0.000161473 -0.000028181 -0.000045799 0.000282989 0.000421258 -0.000081609 -0.000226965 0.000446919 -0.000031160 -0.000017826 -0.000047225 -0.000022263 0.000050080 0.000354567 -0.000095208 0.000088663 -0.000249160 -0.000040184 0.000205682 0.000019556 0.000113317 -0.000055818 0.000092407 0.000081815 -0.000039684 -0.000049520 -0.000055697 0.000020783 -0.000021385 -0.000022315 -0.000079209 -0.001104262 -0.000002993 0.000010580 -0.000043109 -0.000010928 -0.000021773 -0.000003610 0.000042694 0.000010634 -0.000012193 0.000000836 -0.000067391 0.000019429 0.000006296 0.000036616 0.000012056 0.000028336 -0.000676641 0.000290843 0.000064889 0.000033979 0.000065562 0.000001211 -0.000107280 -0.000048601 0.000057471 160.08319999999998 AuxInfo=1/0/N:11,9,10,5,7,8,6,12,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20OOOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s3s4s7;s9;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000078436 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:11,9,10,5,7,8,6,12,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20OOOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s3s4s7;s9;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22718.inp" -scrdir="/scratch/" chk=000078436-Freq.chk nprocshared=4 mem=3GB #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 000078436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001116 0.000236 0.008285 0.002530 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.537417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.5020028600 136 320 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,9,10,5,7,8,6,12,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20OOOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s3s4s7;s9;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.850355 0.000000 4.237289 6.404071 0.000000 2.576000 6.460564 2.315290 0.000000 2.397827 2.453981 4.896489 4.286941 0.000000 1.380916 3.721373 3.724211 2.868245 1.419072 0.000000 2.460466 4.207433 2.409364 2.422381 2.487346 1.441044 0.000000 3.678072 1.398154 5.053078 5.077705 1.417675 2.424277 2.810929 0.000000 3.745406 3.672067 2.822812 3.711685 2.866193 2.473407 1.424969 2.427511 0.000000 4.223466 2.391023 4.218362 4.872218 2.493485 2.842667 2.450819 1.422290 1.395633 0.000000 2.847323 2.936134 6.259157 5.253097 1.515585 2.555886 3.882484 2.559333 4.381695 3.881737 0.000000 2.849312 5.662305 1.391026 1.282179 3.796378 2.485328 1.455056 4.265286 2.524634 3.795942 5.040101 0.000000 4.626020 4.557720 2.464867 4.022163 3.959252 3.457316 2.171469 3.428975 1.093242 2.169012 5.474810 2.741796 0.000000 5.314895 2.578830 4.895456 5.852127 3.464436 3.934398 3.454954 2.171919 2.182960 1.092570 4.731158 4.702808 2.536896 0.000000 3.603594 2.961322 6.900566 5.964813 2.188386 3.292070 4.535914 2.908812 4.903230 4.257922 1.108761 5.722642 5.978004 4.990501 0.000000 2.341706 4.013323 6.296154 4.908520 2.151213 2.624279 4.062858 3.454548 4.870884 4.644489 1.100173 4.969724 5.940415 5.591818 1.778923 0.000000 3.609130 2.955018 6.901694 5.969210 2.188132 3.294547 4.537243 2.905837 4.902981 4.255924 1.108722 5.725052 5.977659 4.987911 1.797144 1.779153 0.000000 1.024119 5.654016 3.644177 1.655933 3.245513 1.956313 2.459470 4.380408 3.875606 4.651772 3.863478 2.281207 4.572712 5.733171 4.596392 3.346146 4.602559 0.000000 4.828167 0.990607 7.009881 6.761474 2.506333 3.910443 4.688825 1.982763 4.404142 3.240551 2.428062 6.118570 5.369949 3.554864 2.308931 3.525807 2.300652 5.736726 0.000000 4.698301 7.351664 0.994472 2.356235 5.704927 4.433652 3.248607 5.983441 3.810092 5.204465 6.989514 1.952104 3.436463 5.889093 7.649105 6.904356 7.651609 3.934312 7.917918 0.000000 C8H8O4 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 0 160.08319999999998 AuxInfo=1/0/N:11,9,10,5,7,8,6,12,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20OOOO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s1s5;s6;s2s5;s7;s8s9;s5;s3s4s7;s9;s10;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.7086915 0.6801301 0.4880172 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= 3916 NPrTT= 20376 LenC2= 3683 LenP2D= 13119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.86D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -609.592676529690 -609.677053705080 -0.084377175390 -609.759463953217 -0.082410248137 -609.024352579223 0.735111373994 -609.758600308490 -0.734247729267 -609.839209409496 -0.080609101006 -609.840334516651 -0.001125107156 -609.840611064999 -0.000276548348 -609.840637410168 -0.000026345169 -609.840642231197 -0.000004821030 -609.840655308467 -0.000013077270 -609.840655053505 0.000000254962 -609.840655458936 -0.000000405431 -609.840655481835 -0.000000022899 -609.840655496868 -0.000000015033 -609.840655497362 -0.000000000494 -609.840655497400 -0.000000000039 -609.840655497389 0.000000000011 -609.840655497 18 6.070800663040e+02 -2.800846913444e+03 8.974241887830e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 4.60D+02 1.37D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 9.98D+01 2.07D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 5.42D-01 1.19D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 4.80D-04 2.91D-03. 47 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 7.47D-08 3.72D-05. 10 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 4.12D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.26D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.933 1.505 112.899 0.009 0.000 45.689 326.129 30.720 253.699 0.016 0.028 67.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594.700S 2017-06-13T10:38:35.000+02:00 -18.82218 -18.80980 -18.78617 -18.77936 -10.04956 -9.98754 -9.98641 -9.93131 -9.92799 -9.92534 -9.91300 -9.90787 -1.02945 -0.98964 -0.97670 -0.94045 -0.79260 -0.72671 -0.69986 -0.64058 -0.61659 -0.56441 -0.56148 -0.51812 -0.48119 -0.45768 -0.44467 -0.43108 -0.41539 -0.39737 -0.38969 -0.38294 -0.35729 -0.35611 -0.34958 -0.34392 -0.34160 -0.32287 -0.30612 -0.28605 -0.28435 -0.24865 -0.21700 -0.20769 -0.09085 -0.03880 0.00042 0.01987 0.03120 0.07884 0.10329 0.10971 0.11301 0.13536 0.14148 0.14934 0.16097 0.16862 0.18063 0.18141 0.19706 0.23136 0.23403 0.25283 0.25996 0.27150 0.28336 0.29364 0.29485 0.30142 0.33580 0.34652 0.35246 0.36388 0.36914 0.37848 0.39508 0.39539 0.40274 0.41402 0.41790 0.42821 0.46328 0.47258 0.50768 0.51285 0.51981 0.54224 0.55613 0.59059 0.61214 0.64199 0.66382 0.67978 0.69606 0.71317 0.73810 0.74084 0.76031 0.77648 0.82267 0.83632 0.88422 0.92230 0.93063 0.93667 0.94972 0.98594 0.99756 1.02209 1.04646 1.05403 1.07432 1.09659 1.13277 1.17010 1.21815 1.23366 1.28084 1.40218 1.57105 1.69119 1.71041 1.75868 22.23675 22.47598 22.55536 22.57190 22.61222 22.65934 22.70071 22.77238 41.45099 41.49992 41.53069 41.54136 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 O O O O C C C C C C C C H H H H H H H H -0.421510 -0.410012 -0.425660 -0.343437 0.171360 0.054105 0.102997 0.183546 -0.311016 -0.364209 -0.851460 0.163379 0.272801 0.258026 0.230592 0.304403 0.229895 0.392767 0.373889 0.389544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.028743 -0.036122 -0.036116 -0.343437 0.171360 0.054105 0.102997 0.183546 -0.038216 -0.106183 -0.086570 0.163379 0.00000 -3.31825826e-01 -1.96038809e-01 2.28088180e-03 1.56932680e+02 1.50532993e+00 1.12899298e+02 8.83653907e-03 8.10886154e-05 4.56894054e+01 -12.5403 -9.2446 -8.4114 0.0008 0.0009 0.0011 90.7236 109.4827 122.2751 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 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 90.7231 109.4794 122.2650 152.1706 206.0479 256.8474 295.2580 298.0278 351.2033 357.8178 386.9730 425.8734 490.5195 496.8183 566.3523 575.1511 577.5335 618.5924 657.5691 688.6805 722.4490 763.7087 821.9190 864.7614 874.8871 938.0018 966.1968 1041.6769 1063.5761 1078.1233 1135.2554 1170.3647 1195.3206 1244.4801 1309.1051 1325.3078 1391.5527 1398.2993 1417.9837 1446.5058 1462.7937 1480.3835 1491.1473 1579.4370 1603.5498 1647.6257 2958.6194 2962.3928 3028.2632 3112.5779 3167.8294 3188.9624 3534.8707 3563.7800 5.1378 3.6925 1.2350 4.5359 5.7130 4.1505 3.2801 5.5683 9.0285 4.5075 1.1291 9.5643 7.3638 2.8427 4.2776 1.2890 4.9842 5.0348 5.3058 4.6278 6.0872 5.6039 1.5447 1.0856 3.6134 2.7455 1.3267 1.4586 2.2465 1.9649 1.5702 1.5219 1.9897 3.3111 2.0273 2.6627 2.4066 1.3622 4.6434 2.3342 2.7992 1.5151 1.0443 4.5190 7.1112 4.2736 1.0475 1.0634 1.0984 1.0930 1.0882 1.0980 1.0641 1.0653 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