Gaussian 09 GINC-KIMIK2081 CBGUSER 000250388 EM64L-G09RevD.01 10-Feb-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 180.07789999999994 0 1 AuxInfo=1/0/N:10,11,13,12,9,6,8,7,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,7.2,10.1,11.1,12.1/rA:17OO1O1O1NNNN2CC3C3C3C3HHHH/rB:;;;;;;;s1s5;s6s8s9;s2s7s9;s3s5s8;s4s6s7;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11056.inp" -scrdir="/scratch/" chk=000250388.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 000250388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 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 (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 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 17 11 12 13 9 12 14 10 13 15 11 13 16 10 12 10 11 1.4133 0.9947 1.1997 1.1917 1.206 1.4512 1.4577 1.0148 1.3822 1.4371 1.0305 1.4252 1.4268 1.0359 1.3132 1.4635 1.5801 1.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 10 10 13 11 11 13 10 1 1 1 5 5 10 6 6 8 2 2 7 3 3 5 4 4 6 1 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 12 14 14 13 15 15 13 16 16 12 5 10 11 10 11 11 8 9 9 7 9 9 5 8 8 6 7 7 111.7481 110.9867 122.95 125.0135 121.0003 120.3853 118.3417 127.2677 117.2397 115.4596 108.5364 112.4226 109.5624 103.2943 99.7261 120.1508 111.6584 129.5003 117.6038 112.844 121.0883 126.6002 112.296 123.9519 128.7578 107.2888 120.5177 122.5362 116.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 12 12 12 14 14 14 9 9 14 14 13 13 15 15 10 10 15 15 13 13 16 16 11 11 16 16 12 12 10 10 1 1 5 5 11 11 1 1 5 5 10 10 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 10 10 12 12 10 10 10 10 10 10 11 11 11 11 11 11 5 10 11 1 10 11 1 10 11 3 8 3 8 8 9 8 9 4 7 4 7 2 9 2 9 4 6 4 6 6 9 3 5 6 8 6 8 6 8 2 7 2 7 2 7 20.368 -89.5441 151.3497 -109.0393 6.9515 129.1331 82.1562 -161.853 -39.6714 176.0148 -4.3978 -15.4595 164.1279 156.2276 -20.9408 -17.6751 165.1565 177.7005 -6.2508 -8.2751 167.7735 -171.6579 9.6865 10.5391 -168.1165 -171.4961 12.5418 6.3404 -169.6217 -171.5547 5.7226 178.5271 -1.034 -72.206 110.1645 169.655 -7.9744 41.6029 -136.0265 -95.1788 83.3871 31.0145 -150.4196 147.1745 -34.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3507 LenP2D= 12736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.25D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00775 0.00964 0.01107 0.01283 0.01349 0.01410 0.01604 0.01641 0.03057 0.04147 0.04664 0.05529 0.07662 0.09960 0.13664 0.15167 0.15706 0.15941 0.16159 0.20494 0.21545 0.22906 0.24594 0.24796 0.24954 0.25444 0.27589 0.28293 0.30625 0.34320 0.36539 0.38276 0.38822 0.38977 0.41710 0.42499 0.44159 0.45408 0.48452 0.50376 0.61218 0.83856 1.03126 1.07829 RFO step: Lambda=-1.06390873D-06. 1 2 3 0.00128881 0.00000157 0.00000000 0.00000335 0.00000314 0.00000314 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 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 2.80091 1.87935 2.36026 2.34527 2.36478 2.70785 2.69212 1.92569 2.60203 2.67566 1.93523 2.65908 2.68323 1.93861 2.48530 2.79417 2.90879 2.90940 1.88465 1.94918 2.17240 2.16110 2.13788 2.10483 2.02712 2.23886 2.04611 1.99799 1.83443 2.00615 1.93350 1.77079 1.72899 2.07751 1.95286 2.23673 2.03414 2.01228 2.15836 2.18249 1.94090 2.20561 2.19293 1.88414 2.13631 2.13309 2.01137 0.71625 -1.22532 2.98207 -1.91350 0.14710 2.26516 1.26134 -2.96125 -0.84318 3.08038 -0.09392 -0.09420 3.01468 2.73115 -0.40002 -0.22874 2.92327 -3.12401 -0.05565 -0.15657 2.91179 -2.96231 0.23435 0.15514 -2.93139 -3.07282 0.14185 0.09235 -2.97616 -3.01086 0.12042 3.09052 -0.01867 -1.20638 1.94428 2.96230 -0.17023 0.75581 -2.37672 -1.66855 1.41707 0.55159 -2.64599 2.55275 -0.64483 -0.00043 0.00005 0.00005 0.00029 0.00001 0.00017 -0.00023 -0.00004 0.00018 -0.00008 0.00004 -0.00015 -0.00002 0.00004 0.00013 0.00002 0.00007 0.00000 0.00009 0.00000 0.00002 -0.00002 -0.00010 0.00004 0.00006 -0.00012 0.00007 0.00005 0.00001 -0.00006 0.00004 0.00002 0.00001 0.00004 -0.00006 0.00011 -0.00001 -0.00009 -0.00004 -0.00009 0.00014 -0.00005 -0.00003 0.00008 -0.00009 -0.00007 0.00016 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00006 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00006 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00144 -0.00004 0.00040 0.00061 0.00030 0.00035 -0.00043 -0.00003 0.00009 0.00000 0.00005 -0.00014 -0.00025 0.00005 0.00016 -0.00046 0.00047 -0.00003 0.00011 -0.00010 0.00028 -0.00032 -0.00041 0.00017 0.00004 -0.00036 -0.00010 0.00043 -0.00007 0.00012 0.00063 0.00048 -0.00007 -0.00024 -0.00094 0.00012 -0.00006 -0.00005 -0.00023 -0.00009 0.00028 -0.00030 -0.00018 0.00049 -0.00030 -0.00005 0.00027 -0.00119 -0.00158 -0.00104 -0.00177 -0.00102 -0.00237 0.00126 0.00201 0.00066 0.00048 0.00079 -0.00252 -0.00220 -0.00149 -0.00145 -0.00017 -0.00013 0.00173 0.00052 0.00047 -0.00073 0.00048 0.00096 -0.00061 -0.00014 -0.00147 -0.00025 -0.00040 0.00082 -0.00050 -0.00054 0.00017 -0.00014 0.00132 0.00135 0.00095 0.00098 0.00174 0.00177 -0.00036 -0.00084 0.00006 -0.00043 -0.00095 -0.00143 -0.00065 0.00006 -0.00013 -0.00002 -0.00010 0.00035 -0.00032 -0.00003 0.00024 -0.00010 -0.00001 -0.00015 -0.00003 -0.00003 0.00000 0.00010 0.00015 0.00024 0.00096 0.00029 -0.00022 -0.00008 0.00005 -0.00007 -0.00013 -0.00012 0.00024 -0.00014 0.00016 -0.00031 0.00056 0.00027 -0.00021 -0.00016 -0.00010 0.00010 -0.00001 -0.00009 -0.00004 -0.00024 0.00031 0.00013 0.00002 -0.00016 -0.00007 -0.00009 0.00018 0.00212 0.00220 0.00191 -0.00092 -0.00052 -0.00088 -0.00075 -0.00035 -0.00072 0.00128 0.00112 0.00111 0.00095 -0.00108 -0.00059 -0.00003 0.00046 0.00073 0.00121 -0.00027 0.00021 0.00101 0.00044 0.00034 -0.00023 -0.00069 -0.00118 -0.00004 -0.00053 0.00148 0.00099 -0.00142 -0.00127 -0.00096 -0.00054 -0.00073 -0.00030 -0.00036 0.00007 0.00049 0.00108 0.00020 0.00079 -0.00027 0.00032 -0.00209 0.00002 0.00027 0.00059 0.00021 0.00069 -0.00076 -0.00006 0.00033 -0.00010 0.00004 -0.00029 -0.00029 0.00003 0.00016 -0.00035 0.00062 0.00020 0.00107 0.00020 0.00008 -0.00038 -0.00036 0.00009 -0.00009 -0.00047 0.00014 0.00029 0.00008 -0.00019 0.00119 0.00076 -0.00028 -0.00040 -0.00103 0.00021 -0.00008 -0.00014 -0.00026 -0.00033 0.00060 -0.00017 -0.00016 0.00033 -0.00036 -0.00014 0.00045 0.00093 0.00062 0.00088 -0.00269 -0.00154 -0.00326 0.00051 0.00166 -0.00006 0.00176 0.00192 -0.00140 -0.00125 -0.00257 -0.00204 -0.00020 0.00033 0.00245 0.00173 0.00020 -0.00053 0.00150 0.00140 -0.00027 -0.00037 -0.00216 -0.00143 -0.00044 0.00030 0.00098 0.00045 -0.00125 -0.00141 0.00035 0.00081 0.00023 0.00069 0.00138 0.00184 0.00014 0.00024 0.00026 0.00036 -0.00121 -0.00111 2.79882 1.87938 2.36053 2.34586 2.36499 2.70854 2.69136 1.92564 2.60236 2.67556 1.93527 2.65879 2.68295 1.93864 2.48546 2.79382 2.90940 2.90960 1.88572 1.94938 2.17248 2.16071 2.13752 2.10492 2.02703 2.23839 2.04625 1.99829 1.83451 2.00596 1.93468 1.77154 1.72871 2.07711 1.95182 2.23694 2.03406 2.01214 2.15810 2.18216 1.94149 2.20544 2.19277 1.88447 2.13594 2.13295 2.01182 0.71718 -1.22470 2.98294 -1.91619 0.14556 2.26191 1.26185 -2.95959 -0.84324 3.08214 -0.09200 -0.09561 3.01343 2.72858 -0.40206 -0.22894 2.92361 -3.12156 -0.05392 -0.15638 2.91126 -2.96081 0.23574 0.15488 -2.93175 -3.07499 0.14042 0.09192 -2.97586 -3.00988 0.12087 3.08926 -0.02007 -1.20602 1.94509 2.96252 -0.16955 0.75719 -2.37488 -1.66841 1.41731 0.55185 -2.64562 2.55153 -0.64594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000082 0.006966 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138897e-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 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 17 11 12 13 9 12 14 10 13 15 11 13 16 10 12 10 11 1.4822 0.9945 1.249 1.2411 1.2514 1.4329 1.4246 1.019 1.3769 1.4159 1.0241 1.4071 1.4199 1.0259 1.3152 1.4786 1.5393 1.5396 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 9 9 9 12 10 10 13 11 11 13 10 1 1 1 5 5 10 6 6 8 2 2 7 3 3 5 4 4 6 1 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 12 14 14 13 15 15 13 16 16 12 5 10 11 10 11 11 8 9 9 7 9 9 5 8 8 6 7 7 107.9827 111.6797 124.4694 123.8217 122.4913 120.5978 116.1454 128.2773 117.2334 114.4765 105.105 114.9438 110.7812 101.4587 99.064 119.0326 111.8905 128.1549 116.5475 115.2952 123.6649 125.0475 111.2053 126.3722 125.6454 107.9535 122.4013 122.2171 115.2428 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 17 17 17 12 12 12 14 14 14 9 9 14 14 13 13 15 15 10 10 15 15 13 13 16 16 11 11 16 16 12 12 10 10 1 1 5 5 11 11 1 1 5 5 10 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 10 10 12 12 10 10 10 10 10 10 11 11 11 11 11 5 10 11 1 10 11 1 10 11 3 8 3 8 8 9 8 9 4 7 4 7 2 9 2 9 4 6 4 6 6 9 3 5 6 8 6 8 6 8 2 7 2 7 2 41.0383 -70.2056 170.8598 -109.6352 8.4281 129.7842 72.2697 -169.667 -48.3109 176.4928 -5.3813 -5.3975 172.7283 156.4833 -22.9196 -13.1059 167.4912 -178.9928 -3.1888 -8.9709 166.8331 -169.7279 13.4271 8.889 -167.9561 -176.0599 8.1276 5.2914 -170.5212 -172.5095 6.8997 177.0735 -1.0696 -69.1204 111.3989 169.727 -9.7537 43.3048 -136.1759 -95.6006 81.1919 31.6036 -151.6039 146.2616 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:10,11,13,12,9,6,8,7,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,7.2,10.1,11.1,12.1/rA:17OO1O1O1NNNN2CC3C3C3C3HHHH/rB:;;;;;;;s1s5;s6s8s9;s2s7s9;s3s5s8;s4s6s7;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.122435 0.000000 4.366303 5.243869 0.000000 4.342140 4.599311 6.915796 0.000000 2.380762 3.061832 2.342106 5.425468 0.000000 3.087588 4.131347 4.735185 2.297754 3.615699 0.000000 3.005222 2.288298 5.693477 2.311048 3.757969 2.439526 0.000000 3.304390 4.557732 2.397050 4.706627 2.352612 2.438080 4.030007 0.000000 1.413258 2.458273 3.531454 4.086459 1.451240 2.535992 2.468846 2.415079 0.000000 2.447359 3.681725 3.410104 3.545122 2.318990 1.382196 2.797372 1.313239 1.580131 0.000000 2.322492 1.199690 4.756200 3.638054 2.598486 2.953770 1.425229 3.621251 1.546456 2.586904 0.000000 3.321308 4.309955 1.191725 5.760370 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13227 0.85949 0.94166 0.90008 1.15724 1.33559 0.97553 0.35153 0.50956 0.21636 1.13247 0.85919 0.97902 0.82914 1.29536 1.07815 1.03199 0.41641 0.19987 0.31873 1.13246 0.85920 0.98104 0.81339 1.08225 1.30806 1.02035 0.18697 0.40025 0.33547 1.13246 0.85921 0.97707 0.82768 1.11609 1.25257 1.04028 0.23156 0.37454 0.35736 1.15916 0.83115 0.81624 0.74539 0.94064 0.97590 1.19371 0.12892 0.21836 0.47041 1.15913 0.83114 0.82775 0.72247 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0.4091 -6.5803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:10,11,13,12,9,6,8,7,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,7.2,10.1,11.1,12.1/rA:17OO1O1O1NNNN2CC3C3C3C3HHHH/rB:;;;;;;;s1s5;s6s8s9;s2s7s9;s3s5s8;s4s6s7;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.155105 0.000000 4.487129 5.241239 0.000000 4.368772 4.681414 6.963183 0.000000 2.457954 3.024700 2.380488 5.429669 0.000000 3.066946 4.135032 4.734139 2.338720 3.551901 0.000000 2.955874 2.342748 5.692852 2.340235 3.702929 2.394917 0.000000 3.382032 4.575301 2.421849 4.731632 2.348277 2.421385 4.012281 0.000000 1.482178 2.477671 3.558607 4.115003 1.432933 2.481900 2.432600 2.414321 0.000000 2.486988 3.677976 3.414970 3.592475 2.262207 1.376934 2.764644 1.315163 1.539264 0.000000 2.339627 1.248998 4.764841 3.664502 2.562212 2.905633 1.407123 3.614222 1.539590 2.550839 0.000000 3.381254 4.264663 1.241064 5.772352 1.424606 3.575378 4.491580 1.478613 2.364536 2.220234 3.629018 0.000000 3.300292 3.671275 5.793037 1.251390 4.179797 1.415898 1.419907 3.669242 2.876861 2.448521 2.543914 4.583646 0.000000 2.960770 2.979154 2.733440 6.211046 1.019034 4.496081 4.256832 3.323920 2.178206 3.255947 2.934920 2.164260 4.963925 0.000000 3.931563 5.139600 5.143433 2.546094 4.354766 1.024081 3.302728 2.723723 3.425088 2.092890 3.920414 4.099130 2.081200 5.341784 0.000000 3.766517 2.576519 6.632093 2.516881 4.587170 3.296542 1.025867 5.015657 3.372659 3.783421 2.086518 5.454175 2.067744 5.018860 4.108008 0.000000 0.994511 3.997223 4.170559 5.070225 2.541223 3.490128 3.870356 3.303564 2.023874 2.738190 3.221688 3.204865 4.021203 3.046820 4.206931 4.728903 0.000000 1.4161958 0.6699734 0.5299039 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3508 LenP2D= 12739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -711.629050083972 -711.679312329356 -0.050262245384 -711.885897143907 -0.206584814550 -710.906462938606 0.979434205301 -711.919933835065 -1.013470896459 -712.007217940873 -0.087284105808 -712.013049571737 -0.005831630864 -712.013413561579 -0.000363989843 -712.013474137258 -0.000060575679 -712.013482118157 -0.000007980899 -712.013461785162 0.000020332995 -712.013456880919 0.000004904243 -712.013462260583 -0.000005379664 -712.013462426475 -0.000000165892 -712.013462445364 -0.000000018889 -712.013462449821 -0.000000004457 -712.013462449996 -0.000000000175 -712.013462450012 -0.000000000016 -712.013462450014 -0.000000000001 -712.013462450 19 7.095083039507e+02 -3.285241951823e+03 1.055099605911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.48413359e-01 -3.49420120e-01 4.85756687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.012552840 -0.009076032 0.037915802 0.009202067 -0.073092214 -0.025103166 0.074418308 0.011435810 -0.017655914 -0.062671160 0.028195277 0.001261312 -0.015303860 0.015801835 -0.005043680 0.011025729 -0.013284210 0.001595741 0.008517755 0.006414961 0.006165746 -0.001118675 0.014356929 0.000684075 0.010749215 0.015209947 -0.020444745 0.007924717 -0.017160518 -0.007816193 -0.011198312 0.067477031 0.015291791 -0.078598419 -0.024609634 0.019442214 0.053102106 -0.019325531 -0.001254307 0.003979670 -0.003019051 -0.001134325 -0.002959728 -0.006126675 -0.001363640 0.006943748 0.004760673 0.002723957 -0.001460321 0.002041400 -0.005264668 0.078598419 0.026659722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.030236533959 -712.030295680264 -0.000059146305 -712.030283451918 0.000012228346 -712.030299701276 -0.000016249358 -712.030288590928 0.000011110347 -712.030288399295 0.000000191634 -712.030288716382 -0.000000317088 -712.030288732896 -0.000000016514 -712.030288761976 -0.000000029080 -712.030288762270 -0.000000000294 -712.030288762299 -0.000000000029 -712.030288762302 -0.000000000003 -712.030288762 12 7.091393716566e+02 -3.280723675580e+03 1.052921810886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 402653184 MDV= 356577377 LenX= 356577377 LenY= 356557892 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820914 -18.807312 -18.800898 -18.782262 -14.105510 -14.097430 -14.068852 -14.047001 -10.098354 -10.071630 -10.065160 -10.061934 -10.042144 -1.041565 -1.021030 -1.011116 -0.990537 -0.952224 -0.921989 -0.896884 -0.849282 -0.731900 -0.664170 -0.649274 -0.603708 -0.594178 -0.557554 -0.528081 -0.517395 -0.490337 -0.468803 -0.458099 -0.434257 -0.418234 -0.408310 -0.397652 -0.395269 -0.366741 -0.359982 -0.308803 -0.294077 -0.291224 -0.277414 -0.276286 -0.272472 -0.257791 -0.248762 -0.141940 -0.088755 -0.049085 -0.018492 0.017723 0.024434 0.041271 0.043398 0.079881 0.089210 0.098747 0.110082 0.116055 0.134058 0.146025 0.164857 0.203402 0.209006 0.231057 0.242378 0.255030 0.262459 0.273666 0.283169 0.296210 0.302661 0.308672 0.324767 0.329290 0.370367 0.373490 0.391161 0.406124 0.427326 0.432845 0.454700 0.472122 0.488878 0.494866 0.524748 0.532180 0.544651 0.552245 0.588807 0.615760 0.626203 0.645181 0.678498 0.683670 0.701434 0.716374 0.738615 0.755317 0.759748 0.780337 0.782795 0.801095 0.821969 0.825985 0.841094 0.852723 0.863131 0.886060 0.915102 0.943451 0.962996 1.041777 1.072461 1.131246 1.148158 1.277678 1.340210 1.387909 1.448098 1.589393 1.610974 1.628824 1.698792 22.260984 22.369449 22.395218 22.456559 22.530660 31.392910 31.420482 31.444554 31.503799 41.467864 41.477853 41.484848 41.499270 29.117181 29.116980 29.117243 29.117003 22.043721 22.043861 22.044429 22.046072 15.959549 15.956308 15.958646 15.958113 15.953728 2.214906 2.425346 2.449879 2.608314 2.304626 2.215488 2.192414 2.164685 1.943837 1.811414 1.853592 1.709064 1.566459 1.835605 1.660129 1.743866 1.638253 1.649738 1.579485 1.967885 2.295611 2.215565 1.864365 2.329829 2.233845 1.759339 2.142236 2.245993 2.315476 2.178784 2.168742 2.131410 2.379895 2.340779 2.203650 2.259842 2.380321 2.322064 1.576130 1.528943 1.736765 1.564774 2.548151 2.507713 2.337243 2.592193 2.563660 1.715116 1.617480 2.389416 1.749659 1.493889 1.785950 2.190763 1.505752 1.266419 1.453861 1.906765 2.025706 1.943568 2.164296 2.236754 1.804679 2.320845 2.374515 2.737665 2.351324 2.882209 2.870845 2.525884 3.346563 3.237539 2.409692 1.966701 2.117593 2.181147 2.245203 2.215360 2.113501 2.154043 2.550385 2.435107 2.576639 2.489803 2.717743 2.750768 2.558094 2.708843 2.639139 2.799922 2.889590 2.768447 2.821419 2.805391 2.645537 2.808654 2.872128 2.703582 2.685055 2.852265 3.074250 2.794980 2.856585 2.637251 3.649188 3.909754 3.878454 4.134033 5.096398 5.096143 5.121591 5.125875 57.403045 57.408164 57.396028 57.402949 57.386480 80.074800 80.074093 80.075607 80.069385 105.848159 105.846304 105.844482 105.845634 7.091393716566D+02 PT977.500S 2018-02-10T14:30:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N N C C C C C H H H H -0.379306 -0.140332 -0.119437 -0.168806 -0.479871 -0.363351 -0.410605 -0.070351 -0.021613 0.187173 0.226299 0.063948 0.207929 0.347750 0.369372 0.371788 0.379416 0.00000 -14.09743 -14.06885 -14.04700 -10.09835 -10.07163 -10.06516 -10.06193 -10.04214 -1.04157 -1.02103 -1.01112 -0.99054 -0.95222 -0.92199 -0.89688 -0.84928 -0.73190 -0.66417 -0.64927 -0.60371 -0.59418 -0.55755 -0.52808 -0.51740 -0.49034 -0.46880 -0.45810 -0.43426 -0.41823 -0.40831 -0.39765 -0.39527 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13241 0.85934 0.95215 0.91881 1.17336 1.30221 0.94604 0.36651 0.49388 0.22913 1.13257 0.85910 0.98304 0.85384 1.29762 1.04035 1.02505 0.43012 0.22049 0.32969 1.13256 0.85912 0.98403 0.83852 1.04691 1.31113 1.01190 0.20845 0.41801 0.34797 1.13255 0.85913 0.98048 0.85101 1.08188 1.24503 1.04385 0.24654 0.39071 0.37154 1.15911 0.83118 0.81680 0.72841 0.95575 0.98515 1.18865 0.10509 0.21149 0.43978 1.15910 0.83115 0.82887 0.71047 0.96316 1.00901 1.16769 0.01761 0.20382 0.44751 1.15918 0.83109 0.83257 0.71524 1.00237 0.97740 1.14101 0.17160 0.11525 0.43558 1.15991 0.83014 0.89724 0.79394 0.91039 1.09406 0.87326 -0.03879 0.26996 0.27744 1.17440 0.81394 0.74234 0.54947 0.85195 0.90578 0.76905 0.08457 0.07917 0.05752 1.17438 0.81415 0.77895 0.26712 0.87701 0.89799 0.78226 -0.07664 0.13550 0.17428 1.17453 0.81405 0.79498 0.20545 0.86046 0.84812 0.77253 0.11500 0.05599 0.13460 1.17457 0.81420 0.79748 0.21932 0.87538 0.82680 0.76684 0.06559 0.23775 0.16100 1.17447 0.81443 0.79544 0.12980 0.86520 0.84549 0.78394 0.08135 0.15970 0.14533 0.47870 0.16183 0.47763 0.14962 0.47872 0.14339 0.47989 0.15158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N N C C C C C H H H H -0.373845 -0.171866 -0.158597 -0.202709 -0.421404 -0.338404 -0.381309 -0.067541 -0.028196 0.174991 0.224293 0.061082 0.204850 0.359478 0.372757 0.377890 0.368531 0.00000 -6.76351024e-01 -1.85843528e-01 5.94686459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7191 -0.4724 1.5115 2.3374 -92.5943 -78.2910 -71.2672 -4.8748 7.8415 0.4543 -11.8768 2.4265 9.4504 -4.8748 7.8415 0.4543 -39.3586 38.3231 12.2150 2.2452 -48.6668 8.2525 6.2850 7.9570 8.7362 0.3462 -1989.7473 -732.7709 -206.1110 64.7766 78.9030 -49.4357 -25.5433 33.5889 -16.1250 -398.3349 -300.3050 -172.6102 10.9916 1.5705 -3.5849 0 -712.0302888 9.381E-9 1.7E-4 -8.8301162,1.8040116,7.0261046,-3.624268,5.8299303,0.3377282 C01 [X(C5H4N4O4)] -0.676351 -0.1858435 0.5946865 @ 0.000150196 0.000062710 -0.000469727 0.000031158 -0.000045193 -0.000031869 0.000280151 0.000016643 -0.000059927 0.000002586 0.000021681 -0.000067766 0.000334429 0.000096781 0.000019717 -0.000320867 0.000111723 0.000052087 -0.000060565 -0.000186024 -0.000015693 0.000163873 0.000014311 -0.000009935 -0.000225048 -0.000198470 0.000454406 -0.000027999 0.000010387 -0.000054524 -0.000149262 0.000356920 0.000039427 -0.000463951 -0.000215328 0.000042848 0.000295065 -0.000115133 0.000057157 0.000005631 0.000048336 -0.000008044 0.000001768 0.000038737 0.000003186 -0.000038012 -0.000006820 -0.000016930 0.000020846 -0.000011260 0.000065588 180.07789999999994 AuxInfo=1/0/N:10,11,13,12,9,6,8,7,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,7.2,10.1,11.1,12.1/rA:17OO1O1O1NNNN2CC3C3C3C3HHHH/rB:;;;;;;;s1s5;s6s8s9;s2s7s9;s3s5s8;s4s6s7;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000250388 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H4N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07789999999994 0 1 AuxInfo=1/0/N:10,11,13,12,9,6,8,7,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,7.2,10.1,11.1,12.1/rA:17OO1O1O1NNNN2CC3C3C3C3HHHH/rB:;;;;;;;s1s5;s6s8s9;s2s7s9;s3s5s8;s4s6s7;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11649.inp" -scrdir="/scratch/" chk=000250388-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 000250388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000519 0.000172 0.010374 0.002583 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.492729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 806.6322043578 138 328 138 47 47 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:10,11,13,12,9,6,8,7,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,7.2,10.1,11.1,12.1/rA:17OO1O1O1NNNN2CC3C3C3C3HHHH/rB:;;;;;;;s1s5;s6s8s9;s2s7s9;s3s5s8;s4s6s7;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.155105 0.000000 4.487129 5.241239 0.000000 4.368772 4.681414 6.963183 0.000000 2.457954 3.024700 2.380489 5.429668 0.000000 3.066947 4.135032 4.734138 2.338720 3.551901 0.000000 2.955875 2.342747 5.692852 2.340235 3.702928 2.394917 0.000000 3.382033 4.575301 2.421849 4.731632 2.348277 2.421384 4.012280 0.000000 1.482178 2.477672 3.558607 4.115002 1.432933 2.481899 2.432599 2.414322 0.000000 2.486989 3.677976 3.414970 3.592475 2.262207 1.376934 2.764644 1.315162 1.539264 0.000000 2.339627 1.248998 4.764841 3.664501 2.562212 2.905632 1.407122 3.614222 1.539589 2.550839 0.000000 3.381254 4.264663 1.241064 5.772351 1.424607 3.575378 4.491580 1.478614 2.364536 2.220234 3.629017 0.000000 3.300292 3.671275 5.793037 1.251389 4.179797 1.415898 1.419907 3.669242 2.876861 2.448521 2.543914 4.583646 0.000000 2.960769 2.979155 2.733441 6.211046 1.019034 4.496081 4.256832 3.323920 2.178206 3.255947 2.934920 2.164260 4.963925 0.000000 3.931563 5.139600 5.143433 2.546094 4.354766 1.024081 3.302728 2.723723 3.425088 2.092890 3.920414 4.099130 2.081199 5.341784 0.000000 3.766517 2.576518 6.632093 2.516881 4.587170 3.296543 1.025867 5.015657 3.372658 3.783421 2.086517 5.454174 2.067745 5.018860 4.108009 0.000000 0.994511 3.997224 4.170559 5.070225 2.541223 3.490128 3.870357 3.303564 2.023874 2.738191 3.221688 3.204866 4.021203 3.046820 4.206931 4.728903 0.000000 C5H4N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:10,11,13,12,9,6,8,7,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,7.2,10.1,11.1,12.1/rA:17OO1O1O1NNNN2CC3C3C3C3HHHH/rB:;;;;;;;s1s5;s6s8s9;s2s7s9;s3s5s8;s4s6s7;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;;;;; 1.4161955 0.6699735 0.5299039 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= 3741 NPrTT= 19986 LenC2= 3508 LenP2D= 12739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -711.625805480768 -711.610866250171 0.014939230596 -711.826189374787 -0.215323124616 -708.854829747700 2.971359627087 -711.772110507480 -2.917280759780 -711.986310853718 -0.214200346238 -712.022090440793 -0.035779587075 -712.029365538922 -0.007275098129 -712.030223382660 -0.000857843738 -712.030280575990 -0.000057193330 -712.030290090938 -0.000009514948 -712.030292839798 -0.000002748860 -712.030278063063 0.000014776735 -712.030278085399 -0.000000022336 -712.030278158490 -0.000000073091 -712.030278214803 -0.000000056313 -712.030278227605 -0.000000012801 -712.030278228265 -0.000000000661 -712.030278228443 -0.000000000178 -712.030278228417 0.000000000026 -712.030278228413 0.000000000005 -712.030278228 21 7.091394314244e+02 -3.280723770843e+03 1.052921856833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 402653184 MDV= 356577153 LenX= 356577153 LenY= 356557668 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346478. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 4.12D+02 1.41D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 1.81D+02 2.53D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 8.00D-01 1.14D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 1.39D-03 3.70D-03. 49 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 6.90D-07 7.92D-05. 16 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 5.26D-11 9.47D-07. 3 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 1.44D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 272 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.083 -2.880 91.527 5.116 -1.703 53.852 321.953 -9.768 191.423 30.258 -5.149 91.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT557.200S 2018-02-10T14:32:41.000+01:00 -18.82091 -18.80732 -18.80090 -18.78226 -14.10551 -14.09743 -14.06885 -14.04700 -10.09835 -10.07163 -10.06516 -10.06193 -10.04214 -1.04156 -1.02103 -1.01112 -0.99053 -0.95222 -0.92199 -0.89688 -0.84928 -0.73190 -0.66417 -0.64927 -0.60371 -0.59418 -0.55755 -0.52808 -0.51740 -0.49034 -0.46880 -0.45810 -0.43426 -0.41823 -0.40831 -0.39765 -0.39527 -0.36674 -0.35998 -0.30880 -0.29408 -0.29122 -0.27742 -0.27628 -0.27247 -0.25779 -0.24876 -0.14194 -0.08876 -0.04909 -0.01849 0.01772 0.02443 0.04127 0.04340 0.07988 0.08922 0.09875 0.11009 0.11606 0.13407 0.14601 0.16485 0.20337 0.20901 0.23109 0.24238 0.25504 0.26245 0.27364 0.28318 0.29622 0.30265 0.30867 0.32478 0.32931 0.37038 0.37350 0.39117 0.40615 0.42733 0.43285 0.45470 0.47213 0.48888 0.49486 0.52474 0.53219 0.54465 0.55225 0.58881 0.61576 0.62620 0.64519 0.67849 0.68367 0.70144 0.71638 0.73861 0.75531 0.75975 0.78034 0.78280 0.80110 0.82197 0.82599 0.84109 0.85272 0.86313 0.88607 0.91510 0.94344 0.96300 1.04178 1.07245 1.13125 1.14817 1.27767 1.34022 1.38791 1.44809 1.58938 1.61097 1.62883 1.69883 22.26098 22.36945 22.39522 22.45656 22.53066 31.39291 31.42048 31.44456 31.50380 41.46787 41.47785 41.48485 41.49927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N N C C C C C H H H H -0.373948 -0.171869 -0.158617 -0.202687 -0.421462 -0.338432 -0.381266 -0.067534 -0.027828 0.174899 0.224156 0.061149 0.204787 0.359481 0.372763 0.377882 0.368527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C C C -0.005421 -0.171869 -0.158617 -0.202687 -0.061981 0.034330 -0.003384 -0.067534 -0.027828 0.174899 0.224156 0.061149 0.204787 0.00000 6.79030002e-01 1.81477424e-01 5.93033533e-01 1.40082760e+02 -2.87951255e+00 9.15267611e+01 5.11569825e+00 -1.70306590e+00 5.38516370e+01 -6.6958 -0.0012 -0.0010 -0.0009 6.1016 11.0569 88.1540 100.7829 158.9217 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 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 88.1490 100.7819 158.9215 207.1361 219.3237 253.7810 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