Gaussian 09 GINC-KIMIK2019 CBGUSER 000184808 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.1051 0 1 AuxInfo=1/0/N:5,7,6,11,9,12,8,10,3,4,2,1/CRV:8.3,12.1/rA:31O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s3s7;s1s2;s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7611.inp" -scrdir="/scratch/" chk=000184808.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184808 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 10 8 10 23 9 28 29 12 30 31 6 7 13 14 8 15 16 9 17 18 19 20 21 22 11 12 24 25 26 27 1.2212 1.4823 1.3979 1.012 1.4854 1.0154 1.0153 1.4909 1.0151 1.0154 1.5334 1.5336 1.108 1.1069 1.5363 1.1084 1.1086 1.5405 1.1068 1.1068 1.1195 1.1124 1.1128 1.113 1.5143 1.5388 1.1093 1.1107 1.1136 1.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 8 10 9 9 28 12 12 30 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 3 3 3 7 7 21 1 1 2 10 10 10 12 12 24 4 4 4 11 11 26 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 23 23 28 29 29 30 31 31 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 2 11 11 12 24 25 24 25 25 11 26 27 26 27 27 120.8912 116.4565 121.8692 110.8979 110.9046 106.9606 110.8483 110.4771 107.1352 111.3702 109.8739 110.0527 109.7986 109.7037 105.8953 112.7637 110.2357 109.8378 109.7884 108.6518 105.2811 111.1764 109.8603 109.8764 109.9985 110.0288 105.7599 112.2177 108.584 108.5456 109.5984 110.9378 106.7807 114.319 107.8518 107.8758 110.2189 110.2045 106.0009 120.797 124.2389 114.9568 110.3289 109.7069 112.1318 110.2851 108.9589 105.3183 108.4691 114.0338 109.0052 109.5667 109.4337 106.2548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 10 23 23 23 8 8 23 23 28 28 28 29 29 29 30 30 30 31 31 31 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 2 2 2 10 10 10 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 19 20 6 19 20 1 11 1 11 7 21 22 7 21 22 11 26 27 11 26 27 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 12 24 25 12 24 25 4 26 27 4 26 27 4 26 27 -108.029 13.2758 129.0021 62.02 -176.6752 -60.949 -5.0216 175.9182 -174.5255 6.4143 59.5872 -177.4571 -63.3679 -59.1045 63.8512 177.9404 -76.1194 46.2616 164.7997 165.2769 -72.3421 46.196 -177.9575 58.9507 -56.6188 -56.0734 -179.1653 65.2652 60.1558 -62.9361 -178.5056 -179.6879 58.3142 -57.6407 58.3845 -63.6135 -179.5684 -57.5991 -179.597 64.4481 -74.9042 164.375 46.7061 48.4364 -72.2844 170.0467 163.086 42.3653 -75.3037 -179.9287 58.4072 -58.244 -58.011 -179.6751 63.6737 58.1127 -63.5514 179.7974 -16.2401 105.4567 -137.8886 162.7834 -75.5198 41.1349 177.3092 52.2502 -63.8799 55.9554 -69.1036 174.7663 -59.1811 175.7599 59.6298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5352 LenP2D= 17497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00231 0.00268 0.00291 0.00321 0.00337 0.00458 0.00562 0.00602 0.00858 0.01719 0.02028 0.02713 0.03358 0.03405 0.03434 0.03482 0.03675 0.03981 0.04279 0.04358 0.04747 0.04769 0.04809 0.05221 0.05352 0.05400 0.05554 0.08379 0.08412 0.08564 0.08769 0.09200 0.09586 0.09859 0.12225 0.12257 0.12334 0.12481 0.12884 0.12920 0.13176 0.15350 0.15892 0.15993 0.16001 0.16080 0.21739 0.21849 0.21872 0.21939 0.21987 0.22185 0.22896 0.23137 0.24675 0.26053 0.28175 0.28629 0.29099 0.29496 0.29595 0.31118 0.31613 0.32213 0.32275 0.32290 0.32296 0.32354 0.32464 0.32600 0.32749 0.32813 0.32840 0.32937 0.32941 0.33011 0.33231 0.33716 0.34483 0.44053 0.45090 0.45111 0.45496 0.45767 0.47212 0.80767 RFO step: Lambda=-3.23218449D-07. 1 2 3 0.00160103 0.00000324 0.00000000 0.00000150 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.40220 2.78481 2.62380 1.92905 2.78986 1.93691 1.93694 2.79306 1.93871 1.93617 2.91979 2.92199 2.09993 2.09881 2.92428 2.09265 2.09623 2.93573 2.09837 2.09788 2.08620 2.09398 2.09380 2.09372 2.89142 2.92611 2.09489 2.08907 2.10196 2.09042 2.13653 2.07694 2.06907 1.99055 1.99020 1.94637 1.98273 1.99172 1.94673 1.97369 1.90888 1.91266 1.90694 1.89906 1.85909 1.99047 1.91875 1.90638 1.89626 1.88488 1.86257 1.97545 1.91216 1.91086 1.90217 1.90241 1.85702 1.98040 1.85294 1.89968 1.91756 1.91916 1.89121 2.02278 1.88483 1.88461 1.90510 1.90582 1.85330 2.13396 2.13443 2.01476 1.94844 1.87823 1.96465 1.89331 1.90254 1.87380 1.91643 2.00339 1.88487 1.88297 1.90462 1.86940 -1.77601 0.33185 2.36430 1.32616 -2.84918 -0.81673 -0.03110 3.11913 -3.13343 0.01680 1.13426 -3.00629 -1.00915 -1.12944 1.01319 3.01034 -1.16211 0.96237 3.04606 2.86280 -1.29590 0.78778 -3.12359 1.02514 -1.01306 -0.99429 -3.12875 1.11624 1.03767 -1.09679 -3.13499 3.14107 1.01432 -1.01600 1.01069 -1.11607 3.13680 -1.01255 -3.13931 1.11356 -1.11870 3.09347 1.01340 1.02805 -1.04297 -3.12304 3.04204 0.97102 -1.10905 3.13605 1.00413 -1.01493 -1.01479 3.13647 1.11741 1.00521 -1.12671 3.13741 -0.90841 1.16726 -3.05474 2.22454 -1.98297 0.07821 3.08652 0.89157 -1.13384 1.01983 -1.17512 3.08266 -1.01535 3.07289 1.04748 0.00002 0.00001 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0.00002 0.00006 0.00081 0.00072 0.00079 0.00058 0.00050 0.00057 -0.00021 -0.00001 0.00001 0.00020 -0.00015 -0.00016 -0.00014 0.00010 0.00010 0.00011 -0.00007 -0.00017 -0.00010 -0.00011 -0.00022 -0.00014 -0.00002 -0.00001 -0.00008 -0.00002 -0.00002 -0.00008 -0.00001 -0.00001 -0.00007 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00023 0.00028 0.00022 0.00025 0.00030 0.00024 0.00027 0.00033 0.00027 -0.00007 -0.00005 -0.00008 -0.00004 -0.00003 -0.00006 -0.00006 -0.00004 -0.00007 -0.00367 -0.00389 -0.00359 -0.00387 -0.00409 -0.00378 -0.00044 -0.00040 -0.00043 -0.00022 -0.00017 -0.00020 -0.00036 -0.00031 -0.00034 0.00004 0.00000 -0.00006 -0.00002 0.00055 0.00026 0.00027 -0.00008 -0.00007 -0.00006 -0.00010 -0.00002 -0.00001 -0.00009 0.00027 0.00002 0.00001 -0.00020 0.00000 0.00003 -0.00002 -0.00005 -0.00002 -0.00002 0.00006 0.00004 -0.00007 0.00004 0.00002 0.00006 -0.00003 -0.00010 0.00012 -0.00086 -0.00097 -0.00078 0.00000 0.00021 0.00025 -0.00031 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0.00021 0.00034 0.00004 -0.00003 0.00010 -0.00082 -0.00052 -0.00033 -0.00054 -0.00024 -0.00005 -0.00056 -0.00026 -0.00007 -0.00040 -0.00016 -0.00067 -0.00037 -0.00014 -0.00064 -0.00032 -0.00008 -0.00059 -0.00375 -0.00394 -0.00372 -0.00361 -0.00380 -0.00358 0.00057 0.00025 0.00030 0.00052 0.00020 0.00025 0.00079 0.00047 0.00053 2.40233 2.78478 2.62365 1.92902 2.79044 1.93718 1.93721 2.79298 1.93863 1.93609 2.91968 2.92197 2.09993 2.09871 2.92455 2.09266 2.09624 2.93552 2.09837 2.09791 2.08619 2.09393 2.09377 2.09370 2.89144 2.92624 2.09478 2.08910 2.10196 2.09048 2.13645 2.07692 2.06913 1.98961 1.98916 1.94551 1.98274 1.99195 1.94699 1.97338 1.90908 1.91261 1.90689 1.89908 1.85930 1.99075 1.91874 1.90618 1.89639 1.88461 1.86262 1.97553 1.91212 1.91071 1.90220 1.90250 1.85701 1.98062 1.85286 1.89977 1.91708 1.91945 1.89115 2.02256 1.88459 1.88434 1.90541 1.90614 1.85344 2.13355 2.13453 2.01507 1.94851 1.87837 1.96491 1.89305 1.90233 1.87378 1.91641 2.00359 1.88478 1.88308 1.90437 1.86942 -1.77274 0.33459 2.36697 1.32874 -2.84711 -0.81473 -0.03159 3.11850 -3.13324 0.01685 1.13260 -3.00790 -1.01086 -1.12798 1.01471 3.01175 -1.16202 0.96274 3.04651 2.86230 -1.29612 0.78764 -3.12285 1.02551 -1.01263 -0.99367 -3.12850 1.11655 1.03863 -1.09619 -3.13433 3.14136 1.01454 -1.01565 1.01096 -1.11586 3.13714 -1.01251 -3.13933 1.11366 -1.11952 3.09294 1.01307 1.02751 -1.04322 -3.12309 3.04148 0.97075 -1.10912 3.13566 1.00397 -1.01560 -1.01516 3.13634 1.11677 1.00489 -1.12680 3.13682 -0.91217 1.16332 -3.05846 2.22093 -1.98677 0.07463 3.08709 0.89181 -1.13354 1.02034 -1.17493 3.08291 -1.01456 3.07336 1.04801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000029 0.007073 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.248335e-07 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 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 10 8 10 23 9 28 29 12 30 31 6 7 13 14 8 15 16 9 17 18 19 20 21 22 11 12 24 25 26 27 1.2712 1.4737 1.3885 1.0208 1.4763 1.025 1.025 1.478 1.0259 1.0246 1.5451 1.5463 1.1112 1.1106 1.5475 1.1074 1.1093 1.5535 1.1104 1.1101 1.104 1.1081 1.108 1.108 1.5301 1.5484 1.1086 1.1055 1.1123 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 8 10 9 9 28 12 12 30 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 3 3 3 7 7 21 1 1 2 10 10 10 12 12 24 4 4 4 11 11 26 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 23 23 28 29 29 30 31 31 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 2 11 11 12 24 25 24 25 25 11 26 27 26 27 27 122.414 118.9997 118.5489 114.0502 114.0303 111.5188 113.6023 114.1174 111.5395 113.0841 109.3706 109.5873 109.2596 108.8083 106.5179 114.0456 109.9362 109.2273 108.6477 107.9957 106.7175 113.1849 109.5588 109.4839 108.9863 108.9998 106.3995 113.4687 106.1655 108.8436 109.8681 109.9597 108.3586 115.8968 107.993 107.9803 109.1543 109.1953 106.1864 122.2671 122.294 115.437 111.6375 107.6148 112.5662 108.4787 109.0074 107.3608 109.8031 114.7857 107.9952 107.8861 109.1266 107.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 10 23 23 23 8 8 23 23 28 28 28 29 29 29 30 30 30 31 31 31 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 2 2 2 10 10 10 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 19 20 6 19 20 1 11 1 11 7 21 22 7 21 22 11 26 27 11 26 27 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 12 24 25 12 24 25 4 26 27 4 26 27 4 26 -101.7576 19.0135 135.4642 75.9831 -163.2458 -46.795 -1.7818 178.7131 -179.5323 0.9626 64.9881 -172.2479 -57.8198 -64.7122 58.0517 172.4799 -66.584 55.1397 174.5261 164.0266 -74.2497 45.1367 -178.9683 58.7362 -58.044 -56.9684 -179.2639 63.9559 59.4543 -62.8412 -179.6214 179.9702 58.116 -58.2126 57.9081 -63.946 179.7254 -58.0148 -179.869 63.8024 -64.0968 177.2425 58.0636 58.9027 -59.758 -178.9369 174.2958 55.6351 -63.5438 179.6826 57.5322 -58.1513 -58.1431 179.7065 64.0231 57.5944 -64.5559 179.7606 -52.0483 66.8792 -175.0238 127.4566 -113.6159 4.4812 176.8445 51.083 -64.9642 58.4318 -67.3297 176.6231 -58.1751 176.0634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:5,7,6,11,9,12,8,10,3,4,2,1/CRV:8.3,12.1/rA:31O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s3s7;s1s2;s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278949 0.000000 8.632807 6.917989 0.000000 4.251575 4.901006 10.907542 0.000000 5.001536 3.179377 3.882216 7.759137 0.000000 3.782636 2.505955 5.074499 7.125130 1.533355 0.000000 6.161210 4.556438 2.542432 8.867699 1.533571 2.533133 0.000000 2.794963 1.482346 6.404575 6.263968 2.556244 1.536302 3.912552 0.000000 7.423727 5.568450 1.485378 9.717604 2.536068 3.901360 1.540457 5.092088 0.000000 1.221224 1.397896 8.039685 3.803301 4.420241 3.500224 5.664508 2.505833 6.767029 0.000000 2.421905 2.456355 8.698697 2.458497 5.343879 4.704641 6.528598 3.849074 7.445360 1.514331 0.000000 2.791049 3.760969 10.158964 1.490894 6.770584 5.954065 7.938388 5.000341 8.932985 2.506027 1.538793 0.000000 5.487835 3.568672 4.161636 8.319716 1.107986 2.175757 2.174981 2.777982 2.767314 4.917127 5.886777 7.302335 0.000000 4.931632 2.886058 4.155910 7.099568 1.106869 2.177209 2.172929 2.812229 2.759097 4.119027 4.764026 6.266505 1.767643 0.000000 3.564337 2.680099 5.220041 6.719578 2.180704 1.108411 2.778025 2.177566 4.206429 3.333288 4.416397 5.603082 3.097441 2.539988 0.000000 4.324276 3.428410 5.196569 8.017178 2.175781 1.108636 2.753403 2.163035 4.190915 4.303252 5.629054 6.762907 2.547713 3.094602 1.762208 0.000000 6.506263 5.116788 2.797628 9.598410 2.174908 2.766545 1.106830 4.191515 2.182728 6.190432 7.221523 8.560325 2.535065 3.090335 3.107759 2.522881 0.000000 6.037748 4.663423 2.798840 8.560098 2.175077 2.761416 1.106782 4.209364 2.183080 5.573088 6.337147 7.691935 3.092281 2.538885 2.544203 3.065756 1.765074 0.000000 2.342023 2.123311 7.232404 6.334230 3.501334 2.183432 4.698920 1.119526 6.003271 2.573821 4.074398 4.938887 3.717567 3.874989 2.600258 2.390623 4.792998 4.908977 0.000000 3.614552 2.117475 6.528696 6.873675 2.729513 2.195236 4.173463 1.112395 5.147308 3.265856 4.496712 5.649791 2.489862 3.023563 3.103788 2.620252 4.398781 4.718286 1.791606 0.000000 7.378689 5.410184 2.111458 9.197831 2.777862 4.203025 2.190066 5.231280 1.112850 6.576091 7.040945 8.556714 3.104136 2.536532 4.407360 4.740768 3.106622 2.552157 6.233820 5.316838 0.000000 7.767966 5.806557 2.111870 10.176324 2.776389 4.205260 2.189983 5.215222 1.112984 7.108908 7.850267 9.348910 2.543319 3.090489 4.756537 4.405845 2.552401 3.106846 6.140778 5.031549 1.777641 0.000000 3.189811 1.012034 6.517089 5.000640 2.984805 2.820541 4.356842 2.135013 5.131589 2.114761 2.624763 4.101774 3.355363 2.372886 3.023226 3.862973 5.088237 4.501138 3.018408 2.497135 4.805510 5.361350 0.000000 3.050432 2.859461 8.248965 2.678464 5.242443 4.732575 6.238159 4.218436 7.097805 2.157932 1.109303 2.186786 5.941321 4.571557 4.250590 5.711084 7.011622 5.894061 4.563769 4.975881 6.616735 7.634532 2.825984 0.000000 3.237672 2.657818 8.787748 2.684608 5.455386 5.066303 6.729239 4.118256 7.466315 2.189522 1.110651 2.170700 5.853953 4.750352 4.961499 6.049021 7.492224 6.664890 4.521020 4.527117 6.968554 7.767235 2.506210 1.764955 0.000000 2.552837 4.068492 10.270628 2.194385 6.939107 5.943798 7.998902 5.113903 9.122197 2.690003 2.180792 1.113625 7.556714 6.559628 5.460225 6.643212 8.532631 7.658214 4.872340 5.902391 8.836092 9.607705 4.579440 2.584185 3.093127 0.000000 2.894055 3.970491 10.711442 2.131607 7.126851 6.265400 8.409751 5.097102 9.415839 2.781549 2.178945 1.113455 7.516332 6.690602 6.079407 7.003987 8.969006 8.285273 4.927784 5.589773 9.090494 9.720355 4.396500 3.102077 2.498790 1.781601 0.000000 8.909490 7.308013 1.015353 11.502304 4.180537 5.223939 2.771685 6.605187 2.076834 8.431401 9.228127 10.656301 4.366154 4.681797 5.428641 5.128044 2.608017 3.114132 7.333693 6.699723 2.969823 2.431781 7.020563 8.838805 9.374114 10.704116 11.165080 0.000000 8.596690 7.020788 1.015322 10.716925 4.179153 5.218586 2.768284 6.613881 2.076890 8.021681 8.605469 10.024015 4.686080 4.364195 5.146494 5.390988 3.107132 2.605636 7.401815 6.896883 2.434545 2.970310 6.639215 8.047982 8.777413 10.072003 10.664308 1.631957 0.000000 4.599145 5.224355 10.757967 1.015102 7.851184 7.246862 8.822752 6.578523 9.660207 4.148229 2.799960 2.080967 8.520995 7.167097 6.705448 8.151353 9.581761 8.398303 6.684718 7.291372 9.110295 10.217632 5.278290 2.611616 3.185060 2.432401 2.973365 11.378304 10.477034 0.000000 4.829282 5.728512 11.898497 1.015423 8.682103 7.976603 9.816708 7.037913 10.699484 4.559077 3.341626 2.076792 9.212156 8.058015 7.583478 8.820861 10.512912 9.514996 7.002210 7.619707 10.197810 11.139530 5.899401 3.663072 3.543338 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4.036001 6.926615 2.204871 1.105490 2.175951 5.402939 4.215954 4.827662 5.905551 7.131813 6.275362 4.485560 4.499685 6.352000 7.202603 2.222853 1.783923 0.000000 2.652267 3.976774 10.475952 2.190941 6.967483 6.134732 8.207155 5.061335 9.222810 2.697241 2.166291 1.112310 7.439962 6.471084 5.852492 6.927391 8.819833 8.014044 4.789077 5.691370 8.846177 9.584749 4.404939 2.528238 3.079536 0.000000 3.334281 3.627461 10.340176 2.102014 6.707987 6.096613 8.114985 4.809254 8.970025 2.825428 2.178026 1.106203 6.937481 6.164746 6.119289 6.917404 8.753171 8.147819 4.768151 5.124573 8.561628 9.143844 3.759870 3.083743 2.500013 1.784623 0.000000 8.914248 7.402109 1.024967 11.549657 4.306424 5.389929 2.888081 6.783191 2.112692 8.428460 9.207324 10.708535 4.475222 4.789748 5.598810 5.307825 2.728359 3.229404 7.546813 6.903837 2.990364 2.436377 7.242660 9.169028 8.951996 11.051792 10.924437 0.000000 8.488768 7.121560 1.024983 10.798024 4.301779 5.385344 2.885842 6.783912 2.112479 7.967151 8.554612 10.096287 4.795199 4.457987 5.318637 5.580541 3.232526 2.721759 7.557989 7.120097 2.437716 2.990252 6.931204 8.337105 8.312816 10.444921 10.462665 1.694657 0.000000 4.625034 5.246702 10.881481 1.025922 7.879216 7.462444 8.991528 6.625615 9.696137 4.174631 2.782457 2.109814 8.404222 7.082012 7.111102 8.442425 9.823899 8.715130 6.687388 7.245251 9.054984 10.128192 5.244938 2.573034 3.117794 2.522856 2.989163 11.632115 10.751765 0.000000 5.087510 5.599081 11.788804 1.024577 8.499099 8.036228 9.782082 6.933525 10.494295 4.635781 3.388067 2.114679 8.840058 7.765185 7.876957 8.955757 10.554802 9.666535 6.940229 7.349372 9.901516 10.773474 5.568816 3.697822 3.577636 2.639184 2.367248 12.495163 11.784454 1.695320 0.000000 1.7991406 0.2432686 0.2243948 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= 152 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5351 LenP2D= 17512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.36D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -554.644302089682 -554.642325444790 0.001976644892 -554.877118856267 -0.234793411477 -554.798786697413 0.078332158854 -554.969480007364 -0.170693309951 -554.986971517976 -0.017491510612 -554.987396699782 -0.000425181805 -554.987441067190 -0.000044367408 -554.987452920746 -0.000011853555 -554.987269677941 0.000183242804 -554.987269732633 -0.000000054692 -554.987269819288 -0.000000086655 -554.987269862214 -0.000000042926 -554.987269877143 -0.000000014929 -554.987269877338 -0.000000000195 -554.987269877341 -0.000000000003 -554.987269877 16 5.525152054017e+02 -2.683153639710e+03 8.808166652492e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44211172e-01 3.44574596e-01 -2.10517057e-01 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 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023899954 -0.044570224 -0.046429809 -0.002973616 -0.012725236 -0.007912599 0.003711495 -0.000000706 0.007840334 -0.001296424 -0.010611227 0.001085254 0.000583003 -0.002234083 -0.004018167 0.000054053 -0.004147948 -0.001327163 -0.000035880 0.002348145 0.005889385 0.009107707 -0.006941878 -0.002163731 -0.006384393 0.003787514 0.002147580 -0.031229794 0.035333153 0.044903735 0.005723947 0.005021804 0.003806735 0.002067721 0.002714522 0.002832774 -0.000534577 -0.001510637 0.000220598 0.000459769 0.002963179 0.000359915 0.001755010 0.000090686 0.001235416 -0.001747737 -0.000784393 0.001835938 -0.001496268 -0.002063241 0.000586159 0.000433765 0.002552693 -0.000668614 0.000031940 0.010076165 0.006411356 -0.001696560 0.001155980 -0.002312093 -0.000793303 -0.002739592 -0.001937885 0.001266048 0.001359533 -0.003056030 0.002188107 0.007198701 0.005811405 0.000749981 -0.000282724 -0.002261677 -0.000019016 -0.002132848 -0.002664274 -0.000987454 -0.000035816 0.001774559 -0.002386656 0.005020712 -0.001643545 -0.009288989 -0.010764637 -0.001086282 0.002574153 0.012178636 -0.007089292 -0.006887214 0.011598961 -0.005908485 0.013151227 -0.001855194 0.003738503 0.046429809 0.010836769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.996816359221 -554.996970643058 -0.000154283837 -554.996967014217 0.000003628842 -554.996971933458 -0.000004919241 -554.997064234586 -0.000092301128 -554.997064155200 0.000000079386 -554.997064381097 -0.000000225896 -554.997064404609 -0.000000023513 -554.997064428387 -0.000000023778 -554.997064428663 -0.000000000276 -554.997064428695 -0.000000000033 -554.997064428696 0.000000000000 -554.997064429 12 5.521711124956e+02 -2.677310946886e+03 8.781662955596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721821 -14.021834 -13.971038 -13.968117 -9.992137 -9.928780 -9.919490 -9.916835 -9.900848 -9.896713 -9.895306 -9.890046 -0.934561 -0.836273 -0.796224 -0.794120 -0.721900 -0.687608 -0.659113 -0.604626 -0.564258 -0.538536 -0.530352 -0.513499 -0.461016 -0.449830 -0.435400 -0.429515 -0.405464 -0.398203 -0.394049 -0.382110 -0.374534 -0.360659 -0.348005 -0.339508 -0.328719 -0.325202 -0.314092 -0.302328 -0.298810 -0.290703 -0.287770 -0.282592 -0.210556 -0.196711 -0.171214 -0.170179 -0.014748 0.047591 0.063973 0.067286 0.089183 0.093037 0.109716 0.114502 0.125738 0.128047 0.128319 0.138692 0.146170 0.150981 0.157563 0.158963 0.168750 0.174665 0.178670 0.186282 0.191429 0.192052 0.196436 0.202471 0.212706 0.223108 0.225498 0.233622 0.241676 0.260187 0.267312 0.284928 0.296827 0.298898 0.306820 0.308480 0.321549 0.339074 0.345885 0.352400 0.353983 0.369725 0.390961 0.412987 0.420435 0.424670 0.432627 0.436109 0.447456 0.471223 0.484672 0.497204 0.508964 0.511977 0.522287 0.556403 0.570275 0.588177 0.625153 0.662793 0.674097 0.688554 0.704417 0.723608 0.769555 0.788931 0.831018 0.838720 0.869540 0.897060 0.926341 0.939464 0.947842 0.950019 0.960201 0.971674 0.974912 0.987064 0.995091 1.010174 1.023443 1.043929 1.094896 1.100638 1.126999 1.134738 1.151529 1.157058 1.167547 1.205058 1.230835 1.257383 1.289513 1.360531 1.426449 1.455981 1.504086 1.704927 22.416209 22.480772 22.567050 22.571296 22.614387 22.645976 22.659722 22.673735 31.463542 31.471013 31.484204 41.569649 29.117832 22.045997 22.050195 22.050051 15.958504 15.958759 15.960437 15.960083 15.955949 15.958514 15.957762 15.957725 2.442109 2.101173 1.773970 1.761752 1.421548 1.518087 1.526145 1.549518 1.543316 1.461182 1.371399 1.404670 1.179283 1.084373 1.200323 1.215171 1.153826 1.205162 1.246511 1.136840 1.515044 1.356356 1.310022 1.291743 1.850412 1.277476 1.418212 1.301385 1.165664 1.248191 1.455717 1.036720 1.982394 2.219616 1.720816 1.707622 2.133832 1.201100 1.128536 1.216391 1.099484 1.045287 1.185678 1.038520 1.305780 1.271436 1.292245 1.190512 1.218425 1.321446 1.276045 1.171268 1.230287 1.286804 1.214237 1.164207 1.272781 1.274968 1.296570 1.657422 1.472356 1.416350 1.493001 1.650898 1.470224 1.695895 1.276466 1.387254 1.374473 1.135249 1.362519 1.332955 1.552545 1.809437 1.922342 1.586998 1.620566 2.148083 1.843638 2.340790 2.123056 2.368293 1.646724 2.229581 1.968439 2.580477 2.150482 2.170831 2.347297 2.849297 2.424128 1.816580 2.011546 2.099820 2.140965 2.176078 2.055355 2.045127 2.207354 2.199985 2.206244 2.518033 2.994376 2.615355 3.008553 2.762764 3.091798 3.050158 3.088434 3.222349 2.645403 3.044274 2.693549 2.955214 3.035323 2.941074 2.809264 2.590895 2.637112 2.572344 2.727446 2.640188 2.651470 2.712922 2.677190 2.722850 2.793577 3.013379 3.055294 3.069862 3.067372 3.412596 2.928653 5.124617 57.408230 57.416157 57.406815 57.402474 57.397562 57.381224 57.384518 57.372431 80.073561 80.073520 80.074238 105.845214 5.521711124956D+02 PT1300.200S 2017-10-11T10:48:55.000+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 22 23 24 25 26 27 28 29 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13251 0.85921 0.97186 0.85550 1.20275 1.13634 1.04041 0.43226 0.35888 0.28882 1.15920 0.83115 0.82774 0.69918 1.02967 1.03179 1.04051 0.24692 0.25313 0.25077 1.15930 0.83121 0.83519 0.73934 0.96647 1.03656 1.07352 0.25353 0.29074 0.36033 1.15931 0.83121 0.83252 0.76639 1.00323 0.96292 1.10816 0.27537 0.24058 0.39595 1.17430 0.81427 0.72404 0.61063 0.87135 0.89848 0.88384 0.08590 0.14596 0.15211 1.17431 0.81422 0.72575 0.61375 0.86376 0.90103 0.88981 0.05861 0.15741 0.15741 1.17434 0.81419 0.72716 0.60695 0.86636 0.89688 0.88287 0.09513 0.13760 0.15623 1.17431 0.81426 0.73025 0.63916 0.86264 0.82791 0.94436 0.08152 0.11869 0.20508 1.17436 0.81430 0.72982 0.61607 0.81316 0.91589 0.88686 0.10351 0.21136 0.14482 1.17459 0.81414 0.79129 0.25343 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1.33988508e-01 4.26429119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5034 0.3406 1.0839 1.2427 -72.8618 -77.2124 -79.2514 12.8398 9.7092 -9.2264 3.5801 -0.7705 -2.8096 12.8398 9.7092 -9.2264 138.0024 -21.0626 14.8454 12.1984 -26.1572 -43.1558 -8.8980 -1.7164 -10.4549 -4.8991 -4973.0975 -655.8146 -271.2224 423.1628 360.4987 -32.6167 -91.4510 61.0156 -70.9228 -1078.1620 -977.0861 -161.8080 -203.1075 13.8847 -21.1119 0 -554.9970644 4.517E-9 4.818E-5 2.6617032,-0.5728507,-2.0888525,9.5460866,7.2185587,-6.8595899 C01 [X(C8H19N3O1)] -0.1980685 0.1339885 0.4264291 @ -0.000070176 -0.000041082 -0.000016952 0.000030528 -0.000017139 -0.000060066 -0.000127491 0.000113601 0.000126048 0.000052979 -0.000049898 -0.000034858 0.000025162 0.000008021 0.000025576 -0.000058929 0.000061274 -0.000065604 -0.000056715 0.000012558 0.000005111 0.000026221 0.000000558 0.000068516 0.000216778 -0.000099410 0.000025489 0.000060935 0.000039382 0.000076547 -0.000016222 -0.000057402 -0.000013611 0.000044462 0.000133427 -0.000056794 -0.000021992 -0.000003584 -0.000006293 -0.000011200 -0.000025943 -0.000029352 -0.000015114 0.000016701 -0.000004720 -0.000005732 -0.000003330 -0.000000006 0.000005555 0.000000279 -0.000000596 0.000015721 0.000000984 -0.000004779 -0.000019293 -0.000004126 -0.000009786 0.000020818 -0.000001287 -0.000025785 -0.000026662 0.000011444 0.000008878 -0.000031635 0.000012216 0.000003343 0.000009660 -0.000048736 0.000015775 0.000026168 0.000026880 0.000022576 0.000008576 0.000027009 -0.000002257 -0.000003174 -0.000021709 0.000005224 -0.000021017 -0.000015942 0.000015293 -0.000023129 -0.000081337 -0.000035278 0.000038715 0.000022083 -0.000079742 -0.000028279 -0.000022425 0.000041451 -0.000045520 0.000006934 0.000006650 154.1051 AuxInfo=1/0/N:5,7,6,11,9,12,8,10,3,4,2,1/CRV:8.3,12.1/rA:31O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s3s7;s1s2;s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000184808 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:5,7,6,11,9,12,8,10,3,4,2,1/CRV:8.3,12.1/rA:31O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s3s7;s1s2;s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6040.inp" -scrdir="/scratch/" chk=000184808-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 000184808 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000344 0.000084 0.090678 0.031036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047648e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.9764529940 158 364 158 48 48 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 31 31 31 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 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:5,7,6,11,9,12,8,10,3,4,2,1/CRV:8.3,12.1/rA:31O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s3s7;s1s2;s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329862 0.000000 8.485688 6.921484 0.000000 4.386232 4.817245 10.831550 0.000000 4.894036 3.129043 3.929261 7.621428 0.000000 3.753244 2.526392 5.146429 7.196248 1.545084 0.000000 6.044260 4.554853 2.568340 8.854411 1.546251 2.579071 0.000000 2.862257 1.473657 6.492035 6.198066 2.594297 1.547462 3.972267 0.000000 7.291805 5.558109 1.476331 9.564286 2.587617 3.969523 1.553521 5.181813 0.000000 1.271189 1.388453 7.908787 3.838741 4.283150 3.478420 5.559451 2.508590 6.626392 0.000000 2.456696 2.468583 8.554944 2.476473 5.210699 4.734845 6.441380 3.864515 7.278576 1.530075 0.000000 3.008885 3.621443 10.079362 1.478026 6.612270 5.996999 7.907597 4.899275 8.778678 2.546760 1.548431 0.000000 5.462725 3.470299 4.204790 8.028878 1.111237 2.181989 2.181573 2.820257 2.814371 4.786204 5.703955 7.009526 0.000000 4.713701 2.810792 4.194348 6.860046 1.110640 2.184349 2.175259 2.842708 2.807861 3.888209 4.531187 5.998234 1.780494 0.000000 3.419393 2.766824 5.292175 6.987329 2.186411 1.107384 2.822330 2.171820 4.271136 3.322383 4.529647 5.829401 3.100809 2.539929 0.000000 4.413669 3.451692 5.277339 8.153694 2.178678 1.109279 2.806567 2.164669 4.255935 4.356287 5.717202 6.883456 2.534858 3.097525 1.778625 0.000000 6.479679 5.131267 2.818811 9.652839 2.184833 2.813094 1.110408 4.256402 2.183779 6.151660 7.198660 8.603761 2.539716 3.095265 3.151365 2.583645 0.000000 5.857498 4.704888 2.814906 8.699462 2.183671 2.812571 1.110149 4.266154 2.183764 5.477030 6.305134 7.796232 3.099036 2.530408 2.601208 3.136097 1.778064 0.000000 2.400901 2.072753 7.324306 6.269910 3.536851 2.185080 4.760422 1.103971 6.095157 2.554432 4.061244 4.860734 3.814073 3.854096 2.503014 2.467042 4.901566 4.927755 0.000000 3.746983 2.110536 6.676351 6.695760 2.837325 2.189331 4.272187 1.108089 5.314243 3.295581 4.511902 5.424206 2.609902 3.182451 3.093295 2.522796 4.457928 4.809661 1.793656 0.000000 7.164828 5.376280 2.101849 8.962418 2.810396 4.252934 2.184175 5.300963 1.107990 6.370528 6.801840 8.318003 3.130509 2.574063 4.459161 4.785539 3.096237 2.538660 6.275285 5.494714 0.000000 7.684091 5.757421 2.101655 9.893099 2.815864 4.256503 2.184680 5.297997 1.107949 6.961998 7.640040 9.082279 2.586822 3.134762 4.801758 4.446486 2.535555 3.096477 6.258911 5.196502 1.771895 0.000000 3.227193 1.020807 6.679818 4.779249 3.069412 2.979828 4.520080 2.161554 5.262836 2.079560 2.579585 3.803920 3.272152 2.491574 3.335016 3.965554 5.227591 4.772368 2.985659 2.455047 4.938676 5.384871 0.000000 2.802657 3.132250 8.468667 2.696474 5.453236 5.019404 6.487877 4.441885 7.306584 2.143978 1.108568 2.171332 6.114486 4.715936 4.587821 6.027081 7.299250 6.171463 4.626129 5.237129 6.769772 7.812750 3.261670 0.000000 3.364160 2.562821 8.246876 2.701424 5.031119 4.868019 6.294820 4.036000 6.926615 2.204870 1.105490 2.175951 5.402939 4.215954 4.827661 5.905551 7.131813 6.275362 4.485559 4.499684 6.352000 7.202603 2.222853 1.783923 0.000000 2.652266 3.976774 10.475951 2.190942 6.967483 6.134731 8.207154 5.061334 9.222809 2.697241 2.166292 1.112310 7.439962 6.471084 5.852491 6.927391 8.819833 8.014044 4.789076 5.691369 8.846176 9.584750 4.404939 2.528238 3.079536 0.000000 3.334281 3.627460 10.340176 2.102014 6.707987 6.096613 8.114984 4.809254 8.970025 2.825428 2.178026 1.106203 6.937481 6.164746 6.119289 6.917404 8.753172 8.147819 4.768151 5.124573 8.561628 9.143844 3.759870 3.083743 2.500013 1.784623 0.000000 8.914249 7.402109 1.024967 11.549657 4.306424 5.389928 2.888081 6.783191 2.112692 8.428460 9.207323 10.708535 4.475222 4.789748 5.598810 5.307824 2.728358 3.229404 7.546813 6.903836 2.990365 2.436376 7.242659 9.169027 8.951996 11.051791 10.924437 0.000000 8.488768 7.121559 1.024983 10.798024 4.301779 5.385344 2.885842 6.783912 2.112479 7.967150 8.554611 10.096286 4.795198 4.457987 5.318637 5.580540 3.232525 2.721759 7.557988 7.120096 2.437716 2.990252 6.931203 8.337105 8.312815 10.444920 10.462665 1.694657 0.000000 4.625034 5.246702 10.881481 1.025922 7.879216 7.462444 8.991528 6.625614 9.696137 4.174631 2.782457 2.109814 8.404221 7.082012 7.111102 8.442426 9.823900 8.715130 6.687388 7.245251 9.054984 10.128192 5.244938 2.573035 3.117795 2.522856 2.989163 11.632115 10.751765 0.000000 5.087510 5.599081 11.788805 1.024577 8.499099 8.036228 9.782082 6.933525 10.494295 4.635782 3.388068 2.114680 8.840058 7.765185 7.876957 8.955757 10.554803 9.666535 6.940229 7.349372 9.901516 10.773475 5.568816 3.697823 3.577637 2.639185 2.367248 12.495163 11.784454 1.695320 0.000000 C8H19N3O 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 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:5,7,6,11,9,12,8,10,3,4,2,1/CRV:8.3,12.1/rA:31O1NNNCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s3s7;s1s2;s10;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7991404 0.2432686 0.2243948 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= 6105 NPrTT= 30199 LenC2= 5351 LenP2D= 17512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.36D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -554.652747298370 -554.761166317689 -0.108419019319 -554.831500007008 -0.070333689319 -554.281260591887 0.550239415121 -554.951545548485 -0.670284956598 -554.994283242247 -0.042737693762 -554.996769628029 -0.002486385783 -554.996874734485 -0.000105106456 -554.996888080579 -0.000013346094 -554.997066081232 -0.000178000653 -554.997065982375 0.000000098857 -554.997066261941 -0.000000279566 -554.997066342390 -0.000000080449 -554.997066359480 -0.000000017090 -554.997066359736 -0.000000000256 -554.997066359746 -0.000000000010 -554.997066359733 0.000000000013 -554.997066360 17 5.521710798430e+02 -2.677310915187e+03 8.781663159905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914439. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.19D+02 4.93D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 1.84D+01 1.32D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 3.12D-02 1.79D-02. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 8.66D-06 2.63D-04. 39 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 5.84D-10 2.08D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 3.07D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 414 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.205 4.784 103.547 3.665 -0.463 93.582 182.016 2.942 168.807 17.591 -10.396 167.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.400S 2017-10-11T10:55:51.000+02:00 -18.72181 -14.02180 -13.97105 -13.96812 -9.99212 -9.92877 -9.91949 -9.91684 -9.90085 -9.89673 -9.89531 -9.89006 -0.93455 -0.83626 -0.79623 -0.79412 -0.72190 -0.68761 -0.65911 -0.60463 -0.56426 -0.53854 -0.53035 -0.51350 -0.46101 -0.44983 -0.43540 -0.42951 -0.40547 -0.39820 -0.39406 -0.38211 -0.37453 -0.36066 -0.34800 -0.33951 -0.32871 -0.32520 -0.31409 -0.30233 -0.29881 -0.29071 -0.28777 -0.28260 -0.21055 -0.19671 -0.17122 -0.17018 -0.01473 0.04759 0.06397 0.06728 0.08917 0.09304 0.10970 0.11450 0.12574 0.12805 0.12832 0.13869 0.14616 0.15098 0.15756 0.15895 0.16874 0.17466 0.17867 0.18628 0.19143 0.19205 0.19644 0.20245 0.21271 0.22310 0.22550 0.23363 0.24167 0.26019 0.26731 0.28496 0.29683 0.29889 0.30684 0.30848 0.32153 0.33908 0.34590 0.35240 0.35399 0.36972 0.39096 0.41297 0.42044 0.42466 0.43266 0.43614 0.44745 0.47121 0.48467 0.49719 0.50896 0.51199 0.52230 0.55642 0.57026 0.58819 0.62517 0.66282 0.67410 0.68856 0.70443 0.72360 0.76956 0.78898 0.83102 0.83873 0.86953 0.89708 0.92634 0.93946 0.94784 0.95001 0.96020 0.97167 0.97491 0.98706 0.99509 1.01019 1.02346 1.04393 1.09490 1.10064 1.12701 1.13475 1.15153 1.15707 1.16754 1.20507 1.23083 1.25738 1.28950 1.36052 1.42646 1.45602 1.50408 1.70492 22.41622 22.48076 22.56705 22.57130 22.61438 22.64598 22.65972 22.67372 31.46353 31.47101 31.48423 41.56965 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 22 23 24 25 26 27 28 29 30 31 O N N N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.278597 -0.370066 -0.546137 -0.575674 -0.361137 -0.356106 -0.357767 -0.398060 -0.410323 0.239443 -0.497781 -0.378243 0.186655 0.187680 0.220672 0.197397 0.185569 0.190559 0.258115 0.207973 0.204706 0.205307 0.298376 0.221163 0.220513 0.232651 0.210138 0.261635 0.261920 0.261739 0.277682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.278597 -0.071690 -0.022583 -0.036252 0.013198 0.061962 0.018360 0.068028 -0.000310 0.239443 -0.056105 0.064545 0.00000 2.01635264e-01 -2.41776126e-01 3.74110874e-01 1.42204813e+02 4.78438871e+00 1.03546670e+02 3.66506168e+00 -4.62916767e-01 9.35820706e+01 -2.7769 -0.0005 0.0003 0.0005 7.5738 9.1320 17.7106 34.5522 36.7134 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 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|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 8.8195 33.9269 36.5899 56.1331 78.5538 94.4884 114.7332 137.2839 145.7906 181.4427 211.9045 244.6460 253.0451 295.6498 323.9261 358.4129 398.8355 444.5954 517.3627 567.2973 602.3812 606.5665 628.3912 704.5035 726.4799 757.4060 790.8023 826.6268 881.4747 907.0694 945.7975 970.4413 1004.0072 1016.7990 1030.4049 1051.6074 1083.7157 1091.0034 1105.9676 1110.4550 1121.7312 1139.6948 1204.8590 1224.8880 1236.6188 1264.1735 1274.9203 1288.1500 1288.5001 1290.3711 1315.7964 1322.4984 1336.0454 1350.7795 1355.0359 1365.9662 1380.4420 1448.9912 1450.1008 1455.3218 1458.7882 1467.1594 1480.9313 1484.8428 1494.6251 1612.8120 1639.4046 1644.6588 2938.5292 2946.5116 2956.7775 2976.5111 2979.0724 2985.7492 2986.8245 2988.4436 3010.9505 3027.8177 3040.1588 3048.9184 3058.8886 3073.2953 3450.2852 3453.3675 3558.3062 3577.8597 3579.1352 3.9501 4.7494 3.0099 1.5907 3.3972 2.4756 3.2698 1.9138 2.7379 3.2856 1.2567 3.5988 1.0905 2.4633 2.5779 3.5359 3.3465 2.5824 2.0364 1.4251 2.1490 1.5916 1.3793 3.6657 1.1235 1.2922 1.2245 1.6679 1.8924 2.4110 1.8109 1.9690 3.1127 1.3230 2.2725 2.9435 2.9155 2.8680 3.2765 2.7522 1.5907 1.5810 1.5113 1.3727 1.3799 1.4139 1.3151 1.1680 1.2304 1.0550 1.3893 1.2918 1.1695 1.5284 1.3302 1.3532 1.3872 1.1111 1.1399 1.0843 1.0720 1.0918 1.1524 1.6813 1.0845 6.2104 1.0942 1.0888 1.0673 1.0583 1.0590 1.0622 1.0605 1.0610 1.0743 1.0871 1.1017 1.0927 1.1038 1.1032 1.1027 1.0990 1.0452 1.0446 1.0775 1.0971 1.0974 0.0002 0.0032 0.0024 0.0030 0.0124 0.0130 0.0254 0.0213 0.0343 0.0637 0.0332 0.1269 0.0411 0.1269 0.1594 0.2676 0.3136 0.3007 0.3211 0.2702 0.4594 0.3450 0.3209 1.0719 0.3494 0.4368 0.4512 0.6715 0.8663 1.1688 0.9544 1.0925 1.8487 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