Gaussian 09 GINC-KIMIK2025 CBGUSER 000229993 EM64L-G09RevD.01 4-Jan-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,10,8,3,4,6,7,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.1/rA:22OO1CC3CC3C3CC3C3HHHHHHHHHHHH/rB:;s1;s3;s4;;s1s2s6;s6;s4;s6;s3;s3;s5;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24716.inp" -scrdir="/scratch/" chk=000229993.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 000229993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 3 7 7 4 11 12 5 9 13 14 15 7 8 10 16 17 18 19 20 21 22 1.4595 1.3775 1.2103 1.5095 1.1062 1.1089 1.4922 1.3348 1.103 1.0999 1.097 1.4974 1.489 1.3345 1.1003 1.104 1.0977 1.0785 1.0797 1.0818 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 11 3 3 5 4 4 4 13 13 14 7 7 8 1 1 2 6 6 6 16 16 17 4 4 19 6 6 21 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 4 11 12 11 12 12 5 9 9 13 14 15 14 15 15 8 10 10 2 6 6 16 17 18 17 18 18 19 20 20 21 22 22 117.963 110.0738 101.4231 109.7355 113.5715 111.3341 110.2526 115.9035 120.6391 123.4419 111.6761 110.6064 112.66 106.9118 107.3525 107.3511 116.1569 118.7596 125.0817 121.6828 109.8565 128.4512 111.1897 111.1307 112.5721 106.7407 107.4351 107.4926 124.1681 123.2484 112.5833 123.2486 123.3098 113.4406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 1 1 11 11 12 12 3 3 3 9 9 9 3 3 5 5 8 8 10 10 7 7 7 10 10 10 7 7 8 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 4 11 12 2 6 5 9 5 9 5 9 13 14 15 13 14 15 19 20 19 20 1 2 1 2 16 17 18 16 17 18 21 22 21 22 -95.5883 143.8678 27.2729 -0.9258 -179.8962 51.6404 -129.7422 164.5633 -16.8192 -70.2768 108.3406 41.4092 -77.5299 162.3218 -137.1652 103.8956 -16.2527 2.3304 -177.8045 -179.16 0.7051 -33.0589 148.0599 147.412 -31.4691 -70.0443 48.7079 169.3478 109.4512 -131.7966 -11.1567 179.9383 0.3419 0.4548 -179.1416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 100 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3424 LenP2D= 12058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.82D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00412 0.00652 0.00889 0.01009 0.01358 0.01489 0.02100 0.02919 0.02954 0.02969 0.02992 0.05892 0.07022 0.07044 0.07167 0.07192 0.07382 0.07387 0.11866 0.13333 0.14228 0.15966 0.15997 0.16000 0.16001 0.16004 0.16007 0.16010 0.16018 0.16264 0.23588 0.24811 0.24993 0.25031 0.25228 0.25590 0.26102 0.30585 0.31765 0.32785 0.32987 0.33115 0.33215 0.33356 0.33474 0.33651 0.33701 0.33942 0.34045 0.34440 0.35496 0.35806 0.36066 0.36294 0.41160 0.53678 0.58408 0.58662 0.90429 RFO step: Lambda=-9.88077668D-08. 1 2 3 0.00246496 0.00000239 0.00000000 0.00000137 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.83597 2.65138 2.37464 2.86350 2.08154 2.09151 2.86400 2.56829 2.09102 2.09152 2.08396 2.83948 2.86167 2.57361 2.08743 2.08763 2.08475 2.07257 2.07080 2.07001 2.07006 2.04289 1.92962 1.83020 1.87560 1.95118 1.94209 1.93060 2.02961 2.09875 2.15438 1.93754 1.93116 1.94693 1.85987 1.89957 1.88588 2.07604 2.04322 2.16393 2.14967 1.93122 2.20229 1.93883 1.93701 1.93245 1.85532 1.89940 1.89864 2.12613 2.12099 2.03605 2.11799 2.10401 2.06118 -1.87943 2.29802 0.24316 0.00968 -3.12922 1.03414 -2.13835 3.06613 -0.10636 -1.04873 2.06197 0.91591 -1.14539 3.03776 -2.19370 2.02818 -0.07185 0.05210 -3.08194 -3.12269 0.02646 -0.00243 -3.14123 3.13750 -0.00130 -1.02293 1.03726 -3.13552 2.12045 -2.10254 0.00786 -3.14039 0.00040 -0.00056 3.14024 0.00006 0.00001 0.00008 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00007 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00010 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00020 0.00006 0.00004 0.00001 -0.00009 -0.00003 -0.00007 -0.00007 -0.00005 -0.00005 0.00002 0.00008 -0.00017 0.00001 0.00005 -0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00005 -0.00003 0.00003 0.00008 0.00001 0.00001 0.00001 -0.00002 -0.00014 0.00006 0.00007 -0.00016 0.00007 -0.00004 0.00004 -0.00009 0.00020 -0.00014 -0.00010 0.00024 -0.00011 -0.00014 0.00026 -0.00031 -0.00032 -0.00030 0.00033 -0.00003 -0.00019 -0.00031 -0.00031 -0.00043 -0.00023 -0.00035 -0.00021 -0.00020 -0.00015 -0.00009 -0.00008 -0.00003 0.00011 0.00009 -0.00001 -0.00004 -0.00192 -0.00230 -0.00197 -0.00235 -0.00042 -0.00043 -0.00017 -0.00037 -0.00038 -0.00012 0.00026 0.00021 0.00021 0.00016 0.00013 -0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00019 -0.00011 0.00020 -0.00004 0.00000 0.00002 -0.00007 -0.00014 0.00011 0.00003 0.00001 -0.00001 0.00009 -0.00001 -0.00010 0.00001 0.00009 0.00012 -0.00021 -0.00021 0.00019 0.00002 0.00002 0.00006 0.00001 -0.00006 -0.00001 -0.00003 -0.00002 -0.00003 0.00005 -0.00004 -0.00009 0.00014 -0.00157 -0.00163 -0.00163 0.00015 -0.00009 0.00011 0.00031 0.00030 0.00049 0.00021 0.00041 0.00093 0.00094 0.00087 0.00073 0.00074 0.00066 -0.00027 -0.00040 -0.00006 -0.00020 0.00040 0.00016 0.00045 0.00021 0.00050 0.00048 0.00049 0.00045 0.00043 0.00044 -0.00002 -0.00013 0.00003 -0.00007 0.00008 0.00001 0.00012 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00016 0.00009 0.00007 0.00001 -0.00008 -0.00002 -0.00008 -0.00007 -0.00008 -0.00004 0.00020 -0.00003 0.00004 -0.00002 0.00005 -0.00002 -0.00002 -0.00014 0.00011 0.00003 -0.00002 -0.00005 0.00006 0.00002 -0.00003 0.00002 0.00010 0.00013 -0.00023 -0.00035 0.00026 0.00009 -0.00014 0.00012 -0.00003 -0.00001 -0.00011 0.00017 -0.00015 -0.00013 0.00028 -0.00016 -0.00023 0.00039 -0.00187 -0.00195 -0.00193 0.00048 -0.00011 -0.00008 0.00000 -0.00002 0.00006 -0.00002 0.00006 0.00072 0.00074 0.00071 0.00064 0.00066 0.00063 -0.00015 -0.00032 -0.00007 -0.00024 -0.00152 -0.00213 -0.00152 -0.00213 0.00008 0.00005 0.00032 0.00008 0.00005 0.00032 0.00024 0.00009 0.00024 0.00009 2.83605 2.65139 2.37475 2.86349 2.08156 2.09149 2.86403 2.56828 2.09101 2.09149 2.08393 2.83933 2.86177 2.57368 2.08744 2.08754 2.08472 2.07249 2.07072 2.06993 2.07002 2.04310 1.92960 1.83024 1.87557 1.95123 1.94206 1.93058 2.02948 2.09886 2.15441 1.93752 1.93110 1.94699 1.85989 1.89954 1.88590 2.07614 2.04335 2.16370 2.14933 1.93147 2.20238 1.93868 1.93713 1.93242 1.85530 1.89930 1.89880 2.12597 2.12086 2.03633 2.11783 2.10378 2.06157 -1.88130 2.29607 0.24123 0.01016 -3.12933 1.03406 -2.13835 3.06611 -0.10630 -1.04875 2.06203 0.91663 -1.14465 3.03847 -2.19306 2.02885 -0.07122 0.05195 -3.08226 -3.12276 0.02622 -0.00395 3.13982 3.13598 -0.00344 -1.02285 1.03731 -3.13520 2.12053 -2.10249 0.00818 -3.14016 0.00049 -0.00032 3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000023 0.007834 0.002465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.776349e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 3 7 7 4 11 12 5 9 13 14 15 7 8 10 16 17 18 19 20 21 22 1.5007 1.4031 1.2566 1.5153 1.1015 1.1068 1.5156 1.3591 1.1065 1.1068 1.1028 1.5026 1.5143 1.3619 1.1046 1.1047 1.1032 1.0968 1.0958 1.0954 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 11 3 3 5 4 4 4 13 13 14 7 7 8 1 1 2 6 6 6 16 16 17 4 4 19 6 6 21 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 4 11 12 11 12 12 5 9 9 13 14 15 14 15 15 8 10 10 2 6 6 16 17 18 17 18 18 19 20 20 21 22 22 117.0491 110.5591 104.8629 107.4639 111.7942 111.2733 110.6155 116.2883 120.2496 123.4367 111.0127 110.6472 111.551 106.5628 108.8372 108.0527 118.9483 117.0678 123.9838 123.1672 110.6505 126.1821 111.0865 110.9823 110.7213 106.3019 108.8279 108.7839 121.818 121.5238 116.6569 121.352 120.551 118.097 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 3 3 1 1 11 11 12 12 3 3 3 9 9 9 3 3 5 5 8 8 10 10 7 7 7 10 10 10 7 7 8 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 7 7 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 4 11 12 2 6 5 9 5 9 5 9 13 14 15 13 14 15 19 20 19 20 1 2 1 2 16 17 18 16 17 18 21 22 21 -107.6833 131.6669 13.9322 0.5546 -179.2911 59.2519 -122.5183 175.6761 -6.0941 -60.0876 118.1422 52.478 -65.6262 174.0509 -125.6896 116.2063 -4.1167 2.985 -176.5822 -178.9169 1.5159 -0.1392 180.0208 179.7653 -0.0747 -58.6094 59.4306 -179.6522 121.4931 -120.4669 0.4503 -179.9313 0.0231 -0.032 -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 0 128.08440000000002 AuxInfo=1/0/N:9,5,10,8,3,4,6,7,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.1/rA:22OO1CC3CC3C3CC3C3HHHHHHHHHHHH/rB:;s1;s3;s4;;s1s2s6;s6;s4;s6;s3;s3;s5;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261372 0.000000 1.459461 2.710042 0.000000 2.433265 3.441227 1.509462 0.000000 2.912878 3.171628 2.544268 1.492245 0.000000 2.353933 2.441494 3.726055 4.490485 4.292394 0.000000 1.377543 1.210307 2.431682 3.272475 3.196113 1.497373 0.000000 2.726816 3.644428 4.149360 4.650241 4.493657 1.489007 2.534761 0.000000 3.528512 4.752877 2.472578 1.334763 2.490724 5.698089 4.545499 5.674518 0.000000 3.521353 2.956286 4.795900 5.666342 5.390627 1.334513 2.438426 2.506434 6.916685 0.000000 1.998279 3.627849 1.106172 2.199435 3.497538 4.293838 3.192206 4.561935 2.654314 5.351486 0.000000 2.110101 2.341276 1.108851 2.173908 2.917341 3.991451 2.542011 4.749809 3.139483 4.835436 1.817238 0.000000 3.019110 2.463868 2.712085 2.158523 1.102977 4.079215 2.873856 4.623475 3.302998 4.981112 3.794625 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0.09564 0.53074 0.66901 -0.49757 -0.31969 -0.86849 0.06713 -0.52316 0.36049 0.14426 0.16180 0.38882 -0.26456 -0.01751 2.37119 2.05926 -0.05357 0.19851 2.08556 -1.04107 0.78682 0.16947 -0.37677 -0.04449 -0.00801 0.09030 -0.04059 -0.05079 0.02921 0.06604 0.03643 -0.03918 0.04715 -0.00001 0.00004 -0.00043 -0.00001 -0.00016 -0.00005 -0.00025 0.00003 -0.00001 -0.00003 0.00171 0.00109 0.03368 0.03370 0.04374 -0.08243 0.00444 0.06055 -0.05911 -0.01260 -0.16703 0.01808 -0.05657 -0.05524 -0.02406 0.04140 0.01568 0.00599 -0.08350 0.02027 0.13159 -0.13194 0.02350 0.07319 -0.00922 -0.00301 0.00605 0.01018 0.00061 -0.00436 0.01280 -0.03032 -0.01163 -0.06168 -0.03718 -0.04875 -0.01274 0.02891 -0.01347 0.03173 -0.01195 0.00955 -0.03739 -0.02465 -0.02804 -0.03913 -0.07682 0.07530 -0.01585 0.01693 -0.00309 -0.03097 0.10410 0.00981 -0.06894 0.09768 0.02295 -0.03429 -0.02071 0.05446 0.03772 -0.06555 0.09308 -0.08597 0.05557 -0.01610 0.05028 -0.02662 -0.01067 -0.03490 0.02585 0.04194 -0.08869 -0.04396 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-0.33761 0.47931 -0.47164 -0.21250 -0.45089 0.59255 -1.51611 -2.18942 -0.05150 -0.19298 -0.15643 0.68774 -0.59684 0.30388 0.41169 -0.20478 0.70439 -0.58391 -0.26242 -0.71821 0.46811 -0.44513 0.04200 0.15454 0.02780 -0.28117 -0.51112 0.58873 -1.93284 -0.31546 -0.62896 -2.50600 -1.88042 0.70776 -1.18800 0.17260 -0.03859 -0.07403 0.00160 -0.08421 0.02203 0.10397 -0.04147 0.07799 -0.00909 0.01621 0.00876 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85931 0.94543 0.89718 1.04150 1.21816 1.18396 0.22053 0.41997 0.34554 1.13244 0.85923 0.97155 0.83720 1.24392 1.06402 1.10751 0.40378 0.32001 0.27045 1.17438 0.81406 0.74585 0.68587 0.74034 0.88450 0.98269 0.07387 0.13972 0.24367 1.17445 0.81413 0.76780 0.27996 0.90287 0.80844 0.85849 -0.08046 0.01303 -0.13614 1.17415 0.81427 0.72287 0.74147 0.94040 0.91710 0.89507 0.25038 0.20958 0.17491 1.17440 0.81403 0.76473 0.33116 0.90921 0.85619 0.82756 -0.05268 -0.07731 0.04722 1.17455 0.81387 0.80777 0.24624 0.86233 0.80833 0.81423 0.11340 0.12150 0.08894 1.17416 0.81430 0.72427 0.72754 0.94397 0.88940 0.91649 0.24212 0.16116 0.20455 1.17437 0.81421 0.74880 0.60810 0.92504 0.83805 0.88842 0.17618 0.30332 0.27833 1.17440 0.81415 0.75574 0.62261 0.94085 0.89006 0.80298 0.15367 0.28484 0.23856 0.51297 0.25530 0.50561 0.24856 0.50675 0.23051 0.50962 0.25770 0.51260 0.25096 0.50954 0.25830 0.50439 0.23287 0.51212 0.26269 0.52139 0.24697 0.52046 0.24932 0.51877 0.24719 0.51461 0.23278 0.0081 1.0457 1.2354 1.6186 -53.1091 -58.9559 -63.8958 2.0419 0.1298 -3.0197 5.5445 -0.3023 -5.2422 2.0419 0.1298 -3.0197 36.0072 -23.7272 19.8994 9.1089 0.3807 3.0711 -0.1223 -7.7848 7.0801 7.8590 -1640.8871 -340.0494 -320.2529 -94.7486 17.7740 -77.3296 -19.2110 51.1771 -25.1660 -352.2110 -343.0810 -113.0434 -8.5714 21.0722 -21.6008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,5,10,8,3,4,6,7,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.1/rA:22OO1CC3CC3C3CC3C3HHHHHHHHHHHH/rB:;s1;s3;s4;;s1s2s6;s6;s4;s6;s3;s3;s5;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340236 0.000000 1.500729 2.787581 0.000000 2.479013 3.697061 1.515301 0.000000 3.038387 3.570958 2.574354 1.515566 0.000000 2.390256 2.462964 3.789743 4.637177 4.585695 0.000000 1.403051 1.256603 2.477054 3.432960 3.496273 1.502591 0.000000 2.730398 3.786507 4.224547 4.942720 5.086358 1.514332 2.598785 0.000000 3.544408 5.011726 2.493626 1.359080 2.532582 5.812473 4.683908 5.889407 0.000000 3.637049 2.871023 4.912321 5.750578 5.482852 1.361898 2.444367 2.540378 7.002372 0.000000 2.076904 3.628861 1.101501 2.179181 3.521449 4.374014 3.213493 4.576845 2.615896 5.560795 0.000000 2.115201 2.282748 1.106778 2.176708 2.865408 3.971538 2.494121 4.743843 3.217479 4.869172 1.815695 0.000000 3.337640 3.108727 2.806681 2.173475 1.106521 4.642193 3.426215 5.443736 3.286667 5.336636 3.841018 2.651707 0.000000 2.779785 3.400013 2.897873 2.169069 1.106785 3.878080 3.084170 4.290838 3.231696 4.754417 3.866942 3.308182 1.774145 0.000000 4.065557 4.639992 3.519513 2.177370 1.102784 5.588173 4.579041 5.983113 2.672851 6.462491 4.346349 3.840571 1.796806 1.788178 0.000000 2.679722 4.092606 4.070852 4.463240 4.530140 2.171874 2.888576 1.104622 5.311644 3.270849 4.480148 4.757709 5.068455 3.661255 5.302160 0.000000 2.687627 4.095316 4.072615 4.971402 5.431117 2.170643 2.892761 1.104724 5.776493 3.264276 4.157623 4.660515 5.830562 4.796172 6.352290 1.767959 0.000000 3.824985 4.617116 5.322753 6.011293 6.051139 2.166208 3.526200 1.103201 6.949835 2.667708 5.665304 5.800532 6.386342 5.172777 6.906948 1.795495 1.795084 0.000000 3.819857 5.477834 2.727472 2.149814 3.537123 6.183927 5.081820 6.143274 1.096755 7.433576 2.380000 3.491670 4.214456 4.163620 3.767663 5.650855 5.831523 7.209735 0.000000 4.467674 5.821933 3.506021 2.145994 2.786963 6.613340 5.535318 6.658870 1.095818 7.767466 3.711151 4.150676 3.597560 3.519828 2.467205 5.961829 6.639683 7.678568 1.866037 0.000000 4.534200 3.966414 5.894663 6.697208 6.406107 2.146405 3.465531 2.796672 7.909039 1.095404 6.486764 5.926877 6.325934 5.584898 7.339028 3.574074 3.564252 2.464426 8.324288 8.649900 0.000000 4.003779 2.539564 5.049026 5.894817 5.518385 2.138076 2.632208 3.532966 7.212625 1.095428 5.780893 4.768391 5.153325 4.917926 6.501880 4.186588 4.180675 3.759523 7.693807 7.966726 1.878864 0.000000 2.5920983 0.6914580 0.6363624 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3402 LenP2D= 11938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.72D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.587557755563 -461.595367417030 -0.007809661466 -461.744447126019 -0.149079708989 -461.312626239819 0.431820886200 -461.813205885850 -0.500579646031 -461.850150294551 -0.036944408702 -461.851645210622 -0.001494916071 -461.851684044482 -0.000038833860 -461.851690339409 -0.000006294926 -461.851768907776 -0.000078568367 -461.851768975368 -0.000000067592 -461.851769031807 -0.000000056439 -461.851769103285 -0.000000071478 -461.851769115283 -0.000000011998 -461.851769116229 -0.000000000946 -461.851769116253 -0.000000000024 -461.851769116263 -0.000000000010 -461.851769116 17 4.601989220986e+02 -2.131668288889e+03 6.826737771101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31097901. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17646186e-03 4.11419719e-01 4.86043142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003852358 0.012077773 0.015780555 -0.003460399 -0.036429322 -0.059265435 -0.006232591 -0.010015396 0.009457679 0.010653342 -0.007735261 -0.002361201 0.001513958 0.004232650 -0.013190547 -0.016942912 0.000364917 0.002835339 0.016152442 0.025779420 0.039083797 -0.000121773 0.010092554 0.014255021 -0.018472219 0.001709998 0.009827387 0.020909395 -0.008456699 -0.011919563 -0.007236618 -0.001794430 -0.004361387 0.000631912 0.001687641 -0.000192718 0.000765978 -0.000720233 -0.000058691 0.003712327 0.003745355 0.000191735 -0.004499299 0.001991759 0.000860508 -0.003204049 0.002616052 -0.002221965 -0.000396133 -0.000062435 -0.001227678 0.004687996 0.000919953 -0.001062530 0.002724837 -0.008683775 0.011215075 -0.006804716 0.007735923 -0.008148745 0.006264407 0.008220250 0.005000459 -0.004498243 -0.007276695 -0.004497096 0.059265435 0.012788263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.864899263935 -461.864980874677 -0.000081610742 -461.864980101870 0.000000772807 -461.865020865571 -0.000040763701 -461.865020408927 0.000000456645 -461.865021062170 -0.000000653244 -461.865021080302 -0.000000018132 -461.865021082662 -0.000000002360 -461.865021083156 -0.000000000494 -461.865021083212 -0.000000000056 -461.865021083229 -0.000000000017 -461.865021083 11 4.595708176639e+02 -2.106735898936e+03 6.706544132660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31094955. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.805162 -18.757831 -10.027297 -9.955107 -9.933803 -9.922542 -9.910276 -9.896082 -9.896022 -9.891072 -1.003068 -0.926870 -0.748467 -0.732636 -0.648244 -0.628507 -0.622324 -0.562933 -0.495497 -0.476513 -0.444424 -0.425452 -0.422041 -0.402796 -0.389252 -0.382475 -0.364255 -0.355420 -0.354987 -0.339066 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1.564943 1.603880 1.443842 1.448529 1.633430 1.612309 1.438318 1.222073 1.252912 1.322957 1.832701 1.164943 1.375117 1.078839 1.354725 1.288292 1.295319 1.225473 1.309613 1.350279 2.064890 2.172815 1.378492 1.966887 1.665365 1.771273 1.504064 1.959230 1.988062 1.233230 1.204865 1.116334 1.284519 1.110955 1.613191 1.024931 1.118517 1.247307 1.312704 1.128649 0.892728 1.258503 1.219395 1.446749 1.110121 1.151673 1.263778 1.402661 1.765968 1.435271 1.375045 1.742929 1.780430 1.400536 1.384102 1.441616 2.460731 1.748398 1.582093 1.751234 1.488978 1.563663 1.912383 2.115352 2.619688 2.103672 2.262587 1.785441 2.179672 2.646335 2.839270 1.947915 2.882785 1.701142 2.686233 2.418985 2.683006 2.816667 2.744147 3.049867 2.869848 2.915815 3.019022 3.058283 3.062035 2.772313 2.587004 2.554760 2.675535 2.660651 2.639917 2.671785 2.692269 2.722140 2.681640 2.730948 2.571934 2.857664 3.033827 5.074084 5.304040 57.409588 57.405097 57.391719 57.389591 57.398115 57.397520 57.392804 57.391797 105.848420 105.840351 4.595708176639D+02 PT916.300S Thu Jan 4 22:58:49 2018 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 O O C C C C C C C C H H H H H H H H H H H H -0.263916 -0.210094 -0.484959 0.597425 -0.840201 0.405500 0.148855 -0.797954 -0.754823 -0.677859 0.231729 0.245826 0.262734 0.232687 0.236444 0.232160 0.262735 0.225193 0.231641 0.230226 0.234046 0.252605 0.00000 -9.92254 -9.91028 -9.89608 -9.89602 -9.89107 -1.00307 -0.92687 -0.74847 -0.73264 -0.64824 -0.62851 -0.62232 -0.56293 -0.49550 -0.47651 -0.44442 -0.42545 -0.42204 -0.40280 -0.38925 -0.38248 -0.36425 -0.35542 -0.35499 -0.33907 -0.33237 -0.32811 -0.31630 -0.30046 -0.25654 -0.23923 -0.23436 -0.22265 -0.08671 -0.03362 0.02521 0.06050 0.09276 0.10713 0.11336 0.11933 0.12484 0.13174 0.13468 0.14004 0.15807 0.16062 0.17341 0.17659 0.18354 0.20334 0.20995 0.21605 0.22582 0.23448 0.24905 0.25150 0.25802 0.27213 0.29042 0.29701 0.30867 0.32035 0.33304 0.34962 0.35826 0.37115 0.38370 0.39140 0.41444 0.43223 0.43637 0.45817 0.46561 0.48581 0.52515 0.54747 0.55521 0.57399 0.59926 0.60518 0.65843 0.70962 0.75398 0.78737 0.81715 0.84610 0.87089 0.88935 0.90637 0.92575 0.93799 0.97488 0.98939 1.06117 1.06277 1.10288 1.11143 1.12031 1.13044 1.16441 1.18713 1.21246 1.21955 1.26004 1.29183 1.35766 1.69032 1.76238 22.31613 22.37507 22.54067 22.57882 22.62357 22.63448 22.68456 22.69010 41.51858 41.55825 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 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 -18.80516 -18.75783 -10.02730 -9.95511 -9.93380 -9.92254 -9.91028 -9.89608 -9.89602 -9.89107 -1.00307 -0.92687 -0.74847 -0.73264 -0.64824 -0.62851 -0.62232 -0.56293 -0.49550 -0.47651 -0.44442 -0.42545 -0.42204 -0.40280 -0.38925 -0.38248 -0.36425 -0.35542 -0.35499 -0.33907 -0.33237 -0.32811 -0.31630 -0.30046 -0.25654 -0.23923 -0.23436 -0.22265 -0.08671 -0.03362 0.02521 0.06050 0.09276 0.10713 0.11336 0.11933 0.12484 0.13174 0.13468 0.14004 0.15807 0.16062 0.17341 0.17659 0.18354 0.20334 0.20995 0.21605 0.22582 0.23448 0.24905 0.25150 0.25802 0.27213 0.29042 0.29701 0.30867 0.32035 0.33304 0.34962 0.35826 0.37115 0.38370 0.39140 0.41444 0.43223 0.43637 0.45817 0.46561 0.48581 0.52515 0.54747 0.55521 0.57399 0.59926 0.60518 0.65843 0.70962 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-0.40840 -2.69713 -0.61068 0.20989 -0.27615 0.90324 0.15130 -0.61534 0.10788 -0.24069 0.15400 0.10767 -0.91224 -0.20444 0.08523 -0.95232 0.20364 -0.11626 0.08184 -0.05561 -0.33151 -0.39381 -0.10087 -0.05497 3.30070 1.48835 -0.65586 0.83992 1.46616 0.04996 0.35617 -0.07975 0.02177 -0.08440 0.02337 0.09797 -0.04006 0.08643 0.00864 0.04472 -0.01003 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13242 0.85924 0.95010 0.91373 1.01126 1.20327 1.19229 0.21248 0.41697 0.38667 1.13253 0.85916 0.97478 0.85615 1.26239 1.05277 1.06208 0.43946 0.29785 0.31675 1.17441 0.81406 0.74475 0.69830 0.74462 0.87163 0.97706 0.07223 0.13876 0.22378 1.17450 0.81415 0.76699 0.31325 0.88939 0.78343 0.87148 -0.08477 0.07776 -0.17191 1.17420 0.81432 0.72366 0.73865 0.93496 0.92057 0.87637 0.24198 0.21678 0.15691 1.17446 0.81405 0.76460 0.36167 0.87733 0.82849 0.85756 -0.01620 -0.00553 -0.00503 1.17465 0.81390 0.80791 0.26613 0.84017 0.82424 0.77571 0.09574 0.11428 0.10968 1.17420 0.81431 0.72490 0.72481 0.93893 0.89476 0.89691 0.21838 0.18371 0.18369 1.17443 0.81424 0.75014 0.62129 0.91270 0.80114 0.90376 0.17853 0.30072 0.26572 1.17446 0.81417 0.75814 0.63902 0.90250 0.84987 0.84760 0.17286 0.26685 0.20713 0.51439 0.25452 0.50455 0.24828 0.50619 0.25617 0.50679 0.25759 0.51040 0.26214 0.50630 0.25268 0.50618 0.25196 0.51026 0.27595 0.51325 0.26355 0.51300 0.26187 0.51279 0.25827 0.50732 0.23729 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 O O C C C C C C C C H H H H H H H H H H H H -0.278442 -0.253927 -0.459589 0.565728 -0.798395 0.348586 0.177598 -0.754606 -0.722668 -0.632584 0.231086 0.247166 0.237634 0.235623 0.227458 0.241025 0.241851 0.213792 0.223204 0.225126 0.228943 0.255393 0.00000 -7.31759118e-02 5.28250206e-01 3.97130390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1860 1.3427 1.0094 1.6901 -52.7927 -61.9291 -60.8615 3.6293 0.4507 -3.3912 5.7351 -3.4013 -2.3338 3.6293 0.4507 -3.3912 30.8056 -22.6676 13.0382 7.6536 6.6222 -0.7735 1.2910 -9.3467 7.0455 5.3013 -1777.4115 -330.3970 -357.2177 -88.8594 -6.8638 -78.6757 -34.7493 19.2717 -36.3389 -372.8844 -358.6817 -120.5946 -18.8972 17.6468 -24.4280 0 -461.8650211 6.814E-9 3.994E-5 4.2638779,-2.5287917,-1.7350863,2.6983049,0.3350958,-2.5212799 C01 [X(C8H12O2)] -0.0731759 0.5282502 0.3971304 @ -0.000011077 -0.000014985 -0.000073547 -0.000047016 -0.000045232 -0.000061020 -0.000028023 0.000001694 0.000007327 -0.000031458 -0.000014889 0.000039761 0.000007676 -0.000006258 -0.000015812 -0.000083299 -0.000056959 -0.000047549 0.000133905 0.000075566 0.000155046 0.000037634 0.000005914 0.000042286 -0.000051315 0.000006334 0.000019807 0.000102855 0.000031926 -0.000048278 0.000001321 -0.000010540 0.000011072 -0.000000643 0.000009628 0.000011198 -0.000006524 -0.000003883 0.000001670 -0.000006039 -0.000011818 -0.000001518 0.000010067 -0.000011092 -0.000007034 0.000000513 0.000011600 -0.000011301 -0.000008913 0.000027911 -0.000023522 -0.000009681 0.000013312 -0.000014147 0.000020348 -0.000000225 -0.000018639 0.000026890 0.000002060 -0.000006993 -0.000025859 -0.000002788 0.000023345 -0.000031364 -0.000007275 0.000017851 128.08440000000002 AuxInfo=1/0/N:9,5,10,8,3,4,6,7,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.1/rA:22OO1CC3CC3C3CC3C3HHHHHHHHHHHH/rB:;s1;s3;s4;;s1s2s6;s6;s4;s6;s3;s3;s5;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229993 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,10,8,3,4,6,7,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.1/rA:22OO1CC3CC3C3CC3C3HHHHHHHHHHHH/rB:;s1;s3;s4;;s1s2s6;s6;s4;s6;s3;s3;s5;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10883.inp" -scrdir="/scratch/" chk=000229993-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000050 0.049493 0.016222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.543028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.6456533048 124 288 124 38 38 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 22 22 22 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,10,8,3,4,6,7,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.1/rA:22OO1CC3CC3C3CC3C3HHHHHHHHHHHH/rB:;s1;s3;s4;;s1s2s6;s6;s4;s6;s3;s3;s5;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340236 0.000000 1.500728 2.787581 0.000000 2.479012 3.697061 1.515301 0.000000 3.038387 3.570958 2.574354 1.515566 0.000000 2.390256 2.462963 3.789742 4.637176 4.585695 0.000000 1.403051 1.256602 2.477055 3.432961 3.496273 1.502590 0.000000 2.730399 3.786507 4.224546 4.942720 5.086357 1.514333 2.598786 0.000000 3.544408 5.011727 2.493627 1.359081 2.532583 5.812474 4.683910 5.889407 0.000000 3.637049 2.871022 4.912320 5.750578 5.482852 1.361898 2.444366 2.540379 7.002373 0.000000 2.076904 3.628862 1.101501 2.179181 3.521450 4.374014 3.213494 4.576845 2.615896 5.560795 0.000000 2.115200 2.282748 1.106778 2.176707 2.865408 3.971537 2.494120 4.743842 3.217480 4.869171 1.815696 0.000000 3.337639 3.108727 2.806681 2.173476 1.106522 4.642192 3.426215 5.443736 3.286669 5.336636 3.841019 2.651707 0.000000 2.779785 3.400014 2.897873 2.169069 1.106785 3.878080 3.084171 4.290838 3.231696 4.754417 3.866942 3.308182 1.774146 0.000000 4.065557 4.639993 3.519514 2.177371 1.102785 5.588173 4.579042 5.983114 2.672852 6.462491 4.346350 3.840572 1.796807 1.788178 0.000000 2.679722 4.092606 4.070851 4.463240 4.530139 2.171875 2.888576 1.104621 5.311644 3.270848 4.480148 4.757709 5.068455 3.661255 5.302161 0.000000 2.687627 4.095315 4.072614 4.971401 5.431116 2.170644 2.892760 1.104724 5.776493 3.264276 4.157622 4.660514 5.830561 4.796171 6.352290 1.767958 0.000000 3.824985 4.617115 5.322752 6.011292 6.051138 2.166208 3.526200 1.103200 6.949835 2.667708 5.665303 5.800531 6.386342 5.172777 6.906948 1.795495 1.795084 0.000000 3.819856 5.477834 2.727472 2.149814 3.537123 6.183927 5.081820 6.143274 1.096755 7.433576 2.379999 3.491670 4.214456 4.163620 3.767663 5.650855 5.831522 7.209735 0.000000 4.467674 5.821933 3.506021 2.145994 2.786963 6.613340 5.535319 6.658870 1.095818 7.767466 3.711151 4.150676 3.597561 3.519828 2.467205 5.961829 6.639682 7.678567 1.866038 0.000000 4.534200 3.966414 5.894663 6.697207 6.406107 2.146406 3.465531 2.796673 7.909039 1.095404 6.486764 5.926876 6.325934 5.584898 7.339028 3.574074 3.564252 2.464426 8.324288 8.649900 0.000000 4.003779 2.539564 5.049026 5.894817 5.518385 2.138075 2.632208 3.532967 7.212626 1.095427 5.780893 4.768391 5.153325 4.917926 6.501881 4.186588 4.180675 3.759522 7.693807 7.966727 1.878863 0.000000 C8H12O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,10,8,3,4,6,7,2,1/CRV:1.3,3.3,6.3,7.3,8.3,9.1/rA:22OO1CC3CC3C3CC3C3HHHHHHHHHHHH/rB:;s1;s3;s4;;s1s2s6;s6;s4;s6;s3;s3;s5;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5920980 0.6914581 0.6363625 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= 3570 NPrTT= 18012 LenC2= 3402 LenP2D= 11938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.72D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.610342191977 -461.689380381762 -0.079038189785 -461.704715837517 -0.015335455755 -461.460507059889 0.244208777628 -461.848271707877 -0.387764647989 -461.861995641606 -0.013723933728 -461.864806122322 -0.002810480717 -461.864947162191 -0.000141039868 -461.864954288296 -0.000007126106 -461.865068561741 -0.000114273445 -461.865067830762 0.000000730979 -461.865068845319 -0.000001014557 -461.865068834529 0.000000010790 -461.865068846949 -0.000000012420 -461.865068847934 -0.000000000984 -461.865068847965 -0.000000000032 -461.865068847971 -0.000000000006 -461.865068848 17 4.595706468458e+02 -2.106735612806e+03 6.706542438075e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31095163. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31091726. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 2.18D+02 8.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 8.98D+01 2.77D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 1.69D-01 5.49D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 4.70D-05 9.55D-04. 32 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 3.99D-09 5.80D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 1.76D-13 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.022 19.616 85.986 -8.742 -3.184 66.217 218.512 53.752 168.338 -20.908 -4.599 100.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.400S Thu Jan 4 23:01:26 2018 -18.80517 -18.75783 -10.02730 -9.95511 -9.93381 -9.92254 -9.91029 -9.89608 -9.89602 -9.89107 -1.00307 -0.92687 -0.74847 -0.73264 -0.64824 -0.62851 -0.62232 -0.56294 -0.49550 -0.47651 -0.44443 -0.42546 -0.42204 -0.40280 -0.38925 -0.38248 -0.36425 -0.35542 -0.35499 -0.33907 -0.33237 -0.32811 -0.31630 -0.30046 -0.25655 -0.23924 -0.23436 -0.22265 -0.08671 -0.03362 0.02521 0.06050 0.09276 0.10712 0.11334 0.11932 0.12484 0.13173 0.13468 0.14003 0.15805 0.16062 0.17341 0.17659 0.18353 0.20332 0.20995 0.21604 0.22581 0.23447 0.24905 0.25149 0.25802 0.27214 0.29042 0.29701 0.30867 0.32035 0.33302 0.34962 0.35825 0.37118 0.38367 0.39140 0.41444 0.43225 0.43640 0.45815 0.46561 0.48580 0.52512 0.54750 0.55521 0.57399 0.59928 0.60517 0.65843 0.70961 0.75397 0.78736 0.81714 0.84612 0.87087 0.88934 0.90637 0.92573 0.93798 0.97488 0.98939 1.06117 1.06277 1.10288 1.11142 1.12031 1.13044 1.16441 1.18714 1.21247 1.21955 1.26003 1.29182 1.35766 1.69031 1.76236 22.31612 22.37508 22.54065 22.57882 22.62357 22.63448 22.68455 22.69010 41.51857 41.55824 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 O O C C C C C C C C H H H H H H H H H H H H -0.278403 -0.253901 -0.459697 0.565718 -0.798424 0.348452 0.177554 -0.754568 -0.722615 -0.632466 0.231111 0.247225 0.237650 0.235637 0.227454 0.241030 0.241846 0.213786 0.223184 0.225117 0.228950 0.255359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.278403 -0.253901 0.018640 0.565718 -0.097683 0.348452 0.177554 -0.057906 -0.274315 -0.148156 0.00000 2.62568996e-02 6.28233306e-01 2.16137671e-01 1.34021732e+02 1.96158593e+01 8.59864323e+01 -8.74191960e+00 -3.18388046e+00 6.62168015e+01 -6.4188 -0.0006 0.0005 0.0006 7.6162 12.4081 37.4370 57.0904 65.4076 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 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 36.2714 57.0177 65.2977 75.3760 172.4896 176.3854 199.1283 256.4316 283.5368 366.8174 382.8885 404.2009 410.9054 465.7526 556.7491 585.6218 632.7352 700.6812 767.8719 783.0082 822.3750 898.8619 945.7719 955.1705 968.2418 985.3375 989.4656 1009.2663 1035.3886 1052.2779 1070.4931 1105.0233 1235.8379 1287.2172 1304.5260 1348.5791 1396.4866 1398.3131 1415.6937 1432.0845 1452.2298 1456.0131 1464.8738 1471.8214 1479.6171 1609.1056 1653.6482 1672.9916 2976.3178 2990.3680 3006.8584 3053.5851 3074.1833 3091.8554 3094.0513 3097.9428 3099.4176 3104.1031 3195.5566 3215.9935 3.2477 3.3067 3.7772 4.4760 1.2081 1.0588 2.2627 4.0809 4.2693 3.1674 3.0083 2.4018 2.5015 2.7246 3.6780 2.9747 1.5682 1.2195 5.0210 2.0424 3.1795 4.7392 1.8706 1.3961 1.3421 1.8532 1.3162 1.3935 1.4958 1.5049 1.7563 4.5704 1.1618 3.2544 2.7795 1.3565 1.1779 1.2256 1.2493 1.1727 1.0846 1.0461 1.0700 1.0601 1.0696 10.0993 5.1439 4.9999 1.0371 1.0361 1.0603 1.0966 1.0970 1.0663 1.0965 1.1008 1.1032 1.0619 1.1140 1.1155 0.0025 0.0063 0.0095 0.0150 0.0212 0.0194 0.0529 0.1581 0.2022 0.2511 0.2598 0.2312 0.2488 0.3482 0.6717 0.6011 0.3699 0.3528 1.7443 0.7378 1.2669 2.2560 0.9859 0.7505 0.7413 1.0601 0.7593 0.8363 0.9448 0.9818 1.1858 3.2881 1.0455 3.1771 2.7869 1.4535 1.3535 1.4119 1.4752 1.4171 1.3477 1.3066 1.3528 1.3530 1.3797 15.4067 8.2876 8.2451 5.4127 5.4589 5.6482 6.0242 6.1082 6.0060 6.1848 6.2247 6.2442 6.0286 6.7024 6.7978 0.6470 1.0651 3.0748 0.0700 0.9741 0.8094 2.3372 4.2994 4.4754 8.3604 2.3174 5.6827 1.6738 2.5311 10.9115 2.3218 11.8604 0.4658 5.0613 8.7478 3.6699 53.1067 28.9338 59.0016 1.4206 35.4089 59.5248 12.1495 14.0542 6.7797 6.7259 400.1716 8.5358 82.0831 1.7114 7.9157 28.7802 16.3865 12.2611 3.6006 7.1736 12.3970 34.7997 38.9471 26.9134 131.4388 3.3895 21.0571 16.8699 16.4385 27.2753 17.9104 15.8898 14.4299 24.8009 26.7430 8.2377 5.1002 20.9682 5.6649 8 8 6 6 6 6 6 6 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