Gaussian 09 GINC-KIMIK2035 CBGUSER 000225490 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18351.inp" -scrdir="/scratch/" chk=000225490.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 000225490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 10 23 10 12 24 12 6 7 13 14 8 15 16 9 17 18 10 19 20 11 21 12 22 1.38 0.994 1.207 1.38 0.9943 1.2119 1.5326 1.5349 1.1084 1.1086 1.5319 1.1105 1.1095 1.4939 1.1147 1.1119 1.4984 1.1135 1.1132 1.3407 1.0982 1.4669 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 11 1 1 2 9 9 12 3 3 4 1 3 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 10 10 10 11 11 11 12 12 12 23 24 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 21 2 8 8 12 22 22 4 11 11 112.8255 112.3035 111.0123 110.0209 110.0651 109.9877 109.7164 105.9132 111.1668 110.4594 110.3744 109.6749 109.7489 105.2511 112.2978 109.9927 109.9028 108.7232 110.877 104.771 111.132 110.9896 111.1109 108.9433 109.7483 104.7085 122.9841 116.2812 120.729 119.548 109.308 131.1429 120.954 123.7368 115.3092 119.221 110.1488 130.6302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 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 17 17 18 18 6 6 19 19 20 20 7 7 21 21 9 9 22 22 1 1 3 3 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 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 2 8 4 11 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 11 21 11 21 1 2 1 2 1 2 12 22 12 22 3 4 3 4 -0.2396 179.4212 -0.0068 -179.9771 179.7954 -58.2122 57.7676 -58.2206 63.7718 179.7515 58.1238 -179.8838 -63.904 -179.9847 58.7912 -56.06 58.012 -63.2122 -178.0634 -58.1095 -179.3336 65.8152 177.3129 55.9096 -60.1711 54.8657 -66.5376 177.3818 -60.2967 178.3 62.2193 157.7204 -23.136 -80.3301 98.8136 34.3397 -146.5166 168.7066 -11.6851 -68.7001 110.9081 45.4062 -134.9855 179.0461 -0.9675 -0.0606 179.9257 -179.7663 0.2678 0.2462 -179.7197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 3985 LenP2D= 13490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.58D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00155 0.00311 0.00335 0.00364 0.01203 0.01718 0.01954 0.01958 0.02103 0.02887 0.03537 0.03548 0.03630 0.04067 0.04658 0.04811 0.04848 0.05268 0.05571 0.05976 0.08214 0.08242 0.09323 0.09600 0.12076 0.12120 0.12902 0.13267 0.14173 0.15941 0.16003 0.16122 0.21157 0.21811 0.21883 0.21946 0.22160 0.22513 0.23359 0.24994 0.25050 0.25806 0.28883 0.29172 0.30488 0.31820 0.32193 0.32288 0.32345 0.32475 0.32543 0.32664 0.32755 0.32775 0.33349 0.33889 0.34551 0.36649 0.44415 0.48644 0.48805 0.49075 0.57782 0.81367 1.00349 RFO step: Lambda=-6.55408258D-08. 1 2 3 0.00115624 0.00000165 0.00000000 0.00000152 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65587 1.88204 2.36209 2.66215 1.88098 2.37426 2.91747 2.93774 2.09632 2.09418 2.91031 2.09184 2.09145 2.84589 2.09970 2.09067 2.86575 2.09349 2.09339 2.57498 2.08195 2.79272 2.06901 1.90507 1.89728 1.95532 1.91623 1.92053 1.90607 1.90363 1.85951 1.95348 1.91830 1.91989 1.91015 1.90893 1.85022 1.96146 1.88482 1.91763 1.90043 1.93015 1.86624 1.97230 1.94102 1.94064 1.88122 1.88124 1.84128 2.18839 2.04416 2.05062 2.12658 1.93510 2.22151 2.11156 2.13382 2.03781 2.12266 1.93305 2.22747 0.00039 -3.14084 -0.00242 3.13956 3.12556 -1.03124 0.99962 -1.03664 1.08975 3.12061 1.00467 3.13105 -1.12127 3.07587 0.97937 -1.05025 0.94905 -1.14744 3.10612 -1.07674 3.10995 1.08032 3.13955 1.02102 -1.02537 1.00849 -1.11003 3.12676 -1.01142 -3.12994 1.10685 2.14644 -0.98733 -2.04932 1.10010 -0.00363 -3.13740 3.14010 -0.00110 -0.99110 2.15088 0.98860 -2.15260 -3.13712 0.00627 -0.00338 3.14001 -3.13577 0.00624 0.00412 -3.13706 -0.00013 -0.00001 0.00007 -0.00010 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00049 -0.00004 0.00016 -0.00041 -0.00004 0.00016 -0.00001 -0.00003 0.00001 0.00001 0.00013 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00025 0.00020 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00003 0.00003 0.00007 -0.00001 -0.00009 -0.00003 0.00003 0.00021 -0.00005 -0.00005 -0.00007 0.00006 -0.00012 -0.00004 -0.00034 0.00004 -0.00003 0.00032 0.00008 0.00001 -0.00008 0.00007 0.00013 0.00025 -0.00038 0.00010 -0.00016 0.00006 0.00012 0.00013 -0.00026 -0.00014 -0.00057 0.00002 -0.00007 0.00049 0.00045 0.00052 0.00051 0.00046 0.00054 0.00046 0.00041 0.00048 0.00015 0.00014 0.00034 0.00016 0.00015 0.00035 0.00016 0.00015 0.00035 -0.00059 -0.00028 -0.00018 -0.00064 -0.00032 -0.00022 -0.00061 -0.00029 -0.00019 0.00014 0.00023 0.00016 0.00026 0.00001 0.00011 -0.00361 -0.00407 -0.00409 -0.00455 -0.00386 -0.00433 0.00004 -0.00005 -0.00005 -0.00015 0.00028 0.00017 0.00037 0.00027 -0.00006 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00005 0.00001 -0.00003 0.00005 -0.00004 0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00009 -0.00006 0.00001 0.00003 0.00009 0.00012 0.00014 0.00009 0.00012 0.00014 0.00009 0.00012 0.00014 0.00014 0.00017 0.00009 0.00012 0.00016 0.00007 0.00012 0.00016 0.00008 0.00013 0.00013 0.00007 0.00009 0.00010 0.00003 0.00011 0.00011 0.00004 -0.00024 -0.00018 -0.00028 -0.00021 -0.00023 -0.00017 0.00006 0.00010 0.00007 0.00011 0.00010 0.00014 0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00055 -0.00004 0.00016 -0.00044 -0.00004 0.00013 -0.00002 -0.00001 0.00001 0.00000 0.00014 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00003 -0.00006 -0.00002 -0.00001 0.00004 0.00002 0.00024 0.00024 0.00000 0.00000 -0.00003 0.00002 0.00005 -0.00003 0.00001 0.00010 0.00000 -0.00007 -0.00007 0.00003 0.00015 -0.00005 -0.00001 -0.00006 0.00003 -0.00007 -0.00008 -0.00031 0.00004 -0.00002 0.00029 0.00011 0.00000 -0.00006 0.00006 0.00011 0.00025 -0.00036 0.00007 -0.00013 0.00006 0.00011 0.00015 -0.00026 -0.00023 -0.00063 0.00003 -0.00004 0.00058 0.00057 0.00066 0.00060 0.00059 0.00068 0.00054 0.00053 0.00062 0.00029 0.00031 0.00043 0.00028 0.00031 0.00042 0.00029 0.00031 0.00043 -0.00046 -0.00014 -0.00011 -0.00054 -0.00022 -0.00019 -0.00050 -0.00018 -0.00015 -0.00010 0.00006 -0.00012 0.00004 -0.00022 -0.00006 -0.00355 -0.00398 -0.00402 -0.00445 -0.00376 -0.00418 0.00009 0.00001 -0.00007 -0.00015 0.00027 0.00019 0.00034 0.00027 2.65532 1.88201 2.36225 2.66171 1.88094 2.37439 2.91745 2.93773 2.09633 2.09418 2.91045 2.09183 2.09145 2.84590 2.09973 2.09068 2.86578 2.09352 2.09333 2.57497 2.08194 2.79277 2.06903 1.90532 1.89751 1.95532 1.91622 1.92051 1.90609 1.90368 1.85947 1.95349 1.91840 1.91989 1.91008 1.90886 1.85025 1.96161 1.88476 1.91762 1.90036 1.93018 1.86617 1.97222 1.94071 1.94067 1.88119 1.88153 1.84139 2.18839 2.04410 2.05068 2.12669 1.93534 2.22116 2.11162 2.13369 2.03787 2.12278 1.93320 2.22721 0.00016 -3.14146 -0.00239 3.13952 3.12614 -1.03067 1.00029 -1.03604 1.09033 3.12129 1.00521 3.13158 -1.12065 3.07616 0.97968 -1.04982 0.94934 -1.14714 3.10654 -1.07646 3.11026 1.08075 3.13909 1.02088 -1.02548 1.00795 -1.11026 3.12657 -1.01192 -3.13013 1.10670 2.14633 -0.98727 -2.04944 1.10014 -0.00385 -3.13745 3.13655 -0.00508 -0.99513 2.14643 0.98484 -2.15678 -3.13703 0.00629 -0.00346 3.13986 -3.13550 0.00644 0.00446 -3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000020 0.007864 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.638679e-09 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 10 23 10 12 24 12 6 7 13 14 8 15 16 9 17 18 10 19 20 11 21 12 22 1.4054 0.9959 1.25 1.4087 0.9954 1.2564 1.5439 1.5546 1.1093 1.1082 1.5401 1.107 1.1067 1.506 1.1111 1.1063 1.5165 1.1078 1.1078 1.3626 1.1017 1.4778 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A35 A36 A37 A38 10 12 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 11 1 1 2 9 9 12 3 3 4 1 3 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 10 10 10 11 11 11 12 12 12 23 24 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 21 2 8 8 12 22 22 4 11 11 109.1527 108.7059 112.0316 109.7916 110.0384 109.2097 109.0701 106.542 111.9262 109.9107 110.0016 109.4433 109.3734 106.0099 112.3836 107.992 109.8719 108.8864 110.5894 106.9274 113.0043 111.2123 111.1902 107.7859 107.7869 105.4975 125.3853 117.1215 117.4917 121.844 110.8728 127.2832 120.9832 122.2589 116.7578 121.6197 110.7558 127.6245 -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 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 23 23 24 24 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 17 17 18 18 6 6 19 19 20 20 7 7 21 21 9 9 22 1 1 3 3 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 8 8 8 8 8 8 9 9 9 9 11 11 11 10 10 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 10 10 10 10 10 10 11 11 11 11 12 12 12 2 8 4 11 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 11 21 11 21 1 2 1 2 1 2 12 22 12 22 3 4 3 0.0225 -179.9566 -0.1386 179.8837 179.0814 -59.0859 57.2742 -59.3949 62.4378 178.7979 57.5633 179.3961 -64.2439 176.2342 56.1139 -60.1749 54.3767 -65.7436 177.9676 -61.6929 178.1868 61.898 179.883 58.5003 -58.7493 57.7825 -63.6002 179.1502 -57.9499 -179.3326 63.4179 122.9817 -56.5698 -117.4174 63.0311 -0.2081 -179.7595 179.9146 -0.0631 -56.7861 123.2362 56.6427 -123.335 -179.7438 0.3595 -0.1938 179.9095 -179.6663 0.3576 0.2358 -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 0 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236999 0.000000 10.876899 10.092348 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0.00036 0.00000 -0.00005 0.00000 0.00023 0.00011 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.07873 -0.00001 0.09991 -0.01640 0.02429 -0.04528 -0.08218 0.12811 0.09472 0.01342 0.11378 -0.07268 -0.02314 0.01234 0.00097 0.01259 -0.02170 0.00989 -0.08525 -0.03241 -0.03639 0.03124 0.09031 0.06694 0.05764 -0.01069 -0.05320 0.01202 -0.00047 -0.00011 -0.00024 -0.00166 -0.00635 0.00061 0.00053 -0.00700 -0.01233 0.19810 -0.01838 -0.01033 0.00330 0.01063 0.00507 -0.00968 -0.03132 -0.02366 -0.01119 0.00187 -0.05581 -0.03144 0.03742 0.01523 -0.02933 -0.05850 0.03626 0.00228 -0.03481 0.02789 0.00870 0.01700 0.00483 -0.02270 -0.00041 0.01715 -0.04401 0.01491 0.02073 0.02836 0.01011 -0.03400 -0.07275 -0.00114 0.03631 -0.07841 0.07657 -0.13705 -0.03566 -0.01861 0.10889 0.02182 -0.08711 0.04071 0.18873 0.13551 -0.00705 -0.01564 0.00229 -0.06078 -0.24159 0.36087 -0.09104 0.07300 -0.08424 0.01642 0.39054 0.02949 -0.08700 0.25294 0.57703 -0.30800 0.23400 -0.06764 -0.00182 0.06467 -0.85942 0.18960 0.18142 0.03944 0.13075 -0.08142 -0.07032 0.12953 -0.02339 -0.01230 -0.04023 0.13523 -0.46762 0.03482 -0.49248 -0.00658 0.00302 -0.00344 0.00014 0.00032 -0.00108 0.00117 0.00697 0.00049 -0.02574 0.00003 0.01669 0.00001 0.00039 0.00001 -0.00008 0.00017 -0.00107 0.00011 0.00012 0.00111 0.00034 0.00021 0.00011 -0.00021 0.01141 0.00054 -0.00532 -0.00609 0.00686 -0.01539 -0.03244 0.05890 0.04686 0.00837 0.06889 -0.04464 -0.01414 0.00736 -0.00520 0.00371 -0.00310 0.00585 -0.06008 -0.02141 -0.02529 0.02731 0.06432 0.04725 0.03842 -0.00175 -0.04563 0.01094 -0.00031 -0.00020 0.00023 -0.00074 0.02328 0.00094 0.00301 -0.03787 -0.07750 1.38465 -0.14754 -0.12979 0.03806 -0.01789 0.01328 -0.04660 -0.17449 -0.19834 -0.24747 0.07938 -0.56445 -0.50831 0.34432 0.05005 -0.26555 -0.23880 0.05088 0.01669 -0.28106 0.33971 -0.19421 -0.10873 0.09389 0.14895 -0.06913 -0.14602 -0.41189 -0.05534 0.13789 0.08539 0.08224 -0.34610 -0.34885 -0.35405 0.09484 -0.10731 0.30977 -0.15195 -0.31234 -0.11517 -0.02099 0.03934 -0.05679 0.29351 -0.04451 -0.14656 0.02456 0.01813 -0.07725 -0.22710 0.19713 -1.00545 0.19686 -0.25933 0.41044 -0.03690 -0.96984 0.04553 0.17129 -0.50328 -0.87755 1.15454 -0.61505 0.05428 0.22030 -0.23696 -0.04813 0.08572 0.17593 -0.05660 0.28687 0.00068 -0.08849 0.28772 -0.43756 -0.24735 -0.15514 -0.07402 0.22898 -0.05438 0.33639 0.00040 -0.01560 0.05746 0.00978 -0.01433 0.01421 -0.00760 -0.04634 -0.00147 -0.00395 0.00084 0.00252 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85943 0.95062 0.87592 0.99866 1.20943 1.25785 0.20212 0.42539 0.50874 1.13245 0.85923 0.97496 0.82891 1.29229 1.09177 1.02789 0.42260 0.21699 0.35555 1.13231 0.85944 0.95007 0.87844 0.99905 1.21393 1.25217 0.21077 0.43207 0.50649 1.13244 0.85925 0.97324 0.82643 1.28483 1.08125 1.04764 0.43597 0.22430 0.36144 1.17428 0.81424 0.72342 0.62063 0.86387 0.88025 0.92093 0.04884 0.13061 0.20687 1.17426 0.81426 0.72223 0.62068 0.85515 0.88284 0.93031 0.04752 0.10747 0.21617 1.17424 0.81421 0.72545 0.63739 0.87114 0.89134 0.92468 0.05722 0.13022 0.22792 1.17421 0.81419 0.72543 0.63686 0.85711 0.90394 0.93598 0.07169 0.14603 0.22957 1.17450 0.81398 0.76767 0.48401 0.92775 0.92252 0.71819 -0.01717 0.09784 0.18209 1.17462 0.81391 0.81058 0.21308 0.88690 0.84613 0.72355 0.10285 0.09046 0.17160 1.17434 0.81409 0.75347 0.51834 0.89947 0.92349 0.82023 0.04772 0.15001 0.23507 1.17458 0.81395 0.81008 0.19539 0.88485 0.84583 0.74785 0.12470 0.09531 0.15356 0.51403 0.28293 0.51326 0.27707 0.51003 0.26903 0.51175 0.27409 0.50496 0.26708 0.50903 0.26496 0.50330 0.24476 0.50355 0.24187 0.51127 0.23376 0.51085 0.22754 0.47259 0.15285 0.47258 0.15113 -1.2697 0.0297 0.5021 1.3657 -68.5049 -79.1971 -70.7506 -10.9586 0.6474 -0.5760 4.3126 -6.3795 2.0669 -10.9586 0.6474 -0.5760 -5.4708 -0.7972 5.2146 4.1800 4.1006 29.0108 -2.7923 1.5541 3.5573 14.2115 -4297.9355 -329.6822 -117.9956 -187.1727 -1.7608 -6.5250 0.4711 -38.7011 4.4582 -1282.8933 -1003.3962 -69.0350 4.2146 -10.6589 9.6120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321931 0.000000 10.780247 10.108229 0.000000 10.069227 9.636139 2.327881 0.000000 4.962592 4.436634 5.949012 5.237873 0.000000 3.783763 2.906474 7.305645 6.734185 1.543860 0.000000 6.312607 5.349774 4.923300 4.457207 1.554586 2.569213 0.000000 2.407015 2.481658 8.418053 7.705776 2.555581 1.540068 3.941592 0.000000 7.505005 6.778048 3.654089 2.951408 2.543184 3.910659 1.505980 5.098163 0.000000 1.405428 1.249962 9.754464 9.138840 3.916352 2.548916 5.117978 1.516489 6.419286 0.000000 8.563360 7.799057 2.375753 2.455532 3.657042 4.979597 2.549768 6.172341 1.362621 7.476768 0.000000 9.764474 9.162487 1.408749 1.256405 4.860324 6.290481 3.898294 7.376384 2.472663 8.755301 1.477845 0.000000 5.098106 4.869271 6.220836 5.089263 1.109324 2.184926 2.186818 2.799104 2.748194 4.212528 4.007994 4.982692 0.000000 5.086710 4.872333 5.720488 5.190827 1.108192 2.187250 2.184164 2.787959 2.802444 4.207631 3.628744 4.750751 1.777279 0.000000 4.081293 2.832706 7.726439 7.032333 2.184688 1.106957 2.808699 2.175344 4.188088 2.782159 5.352721 6.652913 2.537934 3.102698 0.000000 4.080030 2.834734 7.326672 7.105046 2.185699 1.106749 2.795658 2.174287 4.218357 2.782274 5.069973 6.478343 3.102043 2.554279 1.768059 0.000000 6.464687 5.268429 5.550625 4.928214 2.172189 2.759276 1.111116 4.201112 2.141456 5.202660 3.234551 4.485349 2.534717 3.087613 2.538407 3.072656 0.000000 6.511197 5.342404 4.914676 4.966856 2.193164 2.819312 1.106337 4.243056 2.159584 5.260188 2.685157 4.157761 3.102973 2.531697 3.164295 2.591764 1.781681 0.000000 2.620813 3.174073 8.644618 7.640097 2.812370 2.198575 4.265940 1.107829 5.239394 2.133865 6.420308 7.491509 2.599657 3.129189 2.555542 3.104870 4.439491 4.807677 0.000000 2.619702 3.174522 8.290691 7.707874 2.813958 2.198257 4.257278 1.107776 5.263973 2.133839 6.187498 7.337982 3.152836 2.589605 3.105445 2.552829 4.763814 4.452154 1.763597 0.000000 7.683374 7.157404 4.018531 2.618248 2.869829 4.297027 2.234846 5.314989 1.101722 6.693980 2.111049 2.647870 2.623781 3.200343 4.479869 4.836978 2.595892 3.132454 5.223397 5.532737 0.000000 8.708391 7.793237 2.493273 3.374492 4.002084 5.128892 2.835204 6.376884 2.155937 7.575638 1.094872 2.199939 4.597367 3.885895 5.558131 4.979080 3.559403 2.515093 6.797777 6.334346 3.106767 0.000000 0.995934 2.394730 11.633523 10.976916 5.809081 4.512206 7.077888 3.274651 8.340625 1.971184 9.393438 10.638140 5.988872 5.980272 4.683463 4.682492 7.154983 7.208272 3.536641 3.535482 8.555074 9.486888 0.000000 11.580806 10.995461 0.995370 2.390064 6.745597 8.155775 5.775856 9.219061 4.415312 10.594849 3.236433 1.968439 6.909472 6.504288 8.565312 8.240002 6.366970 5.854656 9.372103 9.077203 4.591110 3.478076 12.457796 0.000000 3.7046565 0.1981084 0.1943756 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= 137 137 137 137 137 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 3979 LenP2D= 13459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.853674194268 -611.816901448299 0.036772745969 -612.075544416256 -0.258642967957 -611.996651985286 0.078892430970 -612.158689422965 -0.162037437679 -612.190607059578 -0.031917636613 -612.190858336290 -0.000251276712 -612.191086843752 -0.000228507462 -612.191094573034 -0.000007729282 -612.191234203801 -0.000139630767 -612.191232993683 0.000001210117 -612.191234460429 -0.000001466745 -612.191234469955 -0.000000009526 -612.191234481335 -0.000000011381 -612.191234483336 -0.000000002000 -612.191234483340 -0.000000000004 -612.191234483339 0.000000000001 -612.191234483 17 6.099513167462e+02 -2.702135126062e+03 8.456358276125e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99533678e-01 1.16799376e-02 1.97530653e-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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015471310 0.026135188 0.008266688 -0.002220811 -0.068492075 -0.016808785 0.016053895 -0.027016080 0.011422099 0.002744833 0.067867591 -0.022817692 -0.001674174 -0.002120966 0.000381785 -0.000113497 -0.000964409 -0.001947095 -0.004879981 -0.005289831 -0.000418855 0.010178846 0.002194867 0.000817881 -0.013030398 0.002918542 -0.003056401 -0.000787703 0.050790421 0.012003371 0.015433709 -0.003597986 0.004013748 -0.003604493 -0.041814903 0.013614332 0.000230894 -0.000466714 -0.001337976 0.000280610 -0.000620640 0.000823713 0.000574678 0.001996442 0.000984276 0.000465682 0.001614855 -0.000140505 -0.001864752 0.002545486 0.000310656 0.001134433 0.001905958 -0.001431526 -0.001413683 -0.003443131 0.001261368 -0.002624381 -0.003674118 -0.002954690 0.004339273 0.001139741 -0.000514495 -0.002539228 -0.001061946 0.000386694 0.002290400 -0.003458371 -0.001375983 -0.003502842 0.002912080 -0.001482608 0.068492075 0.015663149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.203030458495 -612.204062890437 -0.001032431942 -612.204066702576 -0.000003812139 -612.204058349237 0.000008353339 -612.204071424040 -0.000013074803 -612.204042931400 0.000028492640 -612.204042972715 -0.000000041315 -612.204042962210 0.000000010505 -612.204042996361 -0.000000034152 -612.204042998873 -0.000000002511 -612.204042999226 -0.000000000354 -612.204042999226 0.000000000000 -612.204042999220 0.000000000006 -612.204042999 13 6.093452827882e+02 -2.687836649701e+03 8.388378339755e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.815797 -18.807445 -18.774374 -18.760992 -10.045158 -10.035167 -9.934028 -9.926215 -9.922787 -9.916870 -9.912053 -9.909323 -1.022154 -1.010320 -0.942516 -0.929944 -0.758845 -0.735462 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2.218555 3.327817 2.597926 2.003260 2.531333 2.350949 2.807893 2.397084 2.371201 2.613238 2.570043 2.146093 2.322282 2.665088 2.875086 2.700449 2.720201 2.603604 2.771103 2.993484 2.746239 3.058849 3.053554 2.906654 2.880009 2.990921 2.840803 2.737815 2.602306 2.785889 2.594012 2.565656 2.569657 2.684812 2.739851 2.789857 2.779650 2.812751 2.871687 4.826278 4.809571 5.163535 5.156942 57.406718 57.404382 57.401098 57.407135 57.403368 57.389057 57.371091 57.392605 105.854745 105.854959 105.843196 105.842387 6.093452827882D+02 PT1456.900S Sat Dec 9 22:40:08 2017 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.420483 -0.202644 -0.434726 -0.226803 -0.383944 -0.370898 -0.453825 -0.495022 -0.071365 0.166302 -0.336225 0.153911 0.203044 0.209668 0.220942 0.214155 0.227953 0.226013 0.251946 0.254582 0.254963 0.261611 0.374563 0.376283 0.00000 -10.03517 -9.93403 -9.92622 -9.92279 -9.91687 -9.91205 -9.90932 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85936 0.95502 0.89036 0.99943 1.18268 1.25957 0.21162 0.41591 0.50966 1.13255 0.85916 0.97828 0.85292 1.29316 1.06238 1.01813 0.43108 0.23328 0.36916 1.13239 0.85936 0.95523 0.89284 1.01748 1.21995 1.20121 0.24001 0.46201 0.44966 1.13254 0.85917 0.97694 0.85019 1.26583 1.03822 1.07017 0.44110 0.28535 0.33479 1.17431 0.81425 0.72459 0.62275 0.84981 0.87842 0.92216 0.04222 0.12440 0.21213 1.17428 0.81427 0.72352 0.62000 0.84803 0.88412 0.93078 0.04777 0.11126 0.20817 1.17426 0.81420 0.72498 0.65819 0.86142 0.88879 0.92718 0.06660 0.13579 0.21116 1.17423 0.81419 0.72673 0.63761 0.84582 0.90863 0.93541 0.06924 0.15174 0.22396 1.17453 0.81400 0.76678 0.49762 0.90148 0.82945 0.81697 0.00684 0.13396 0.13283 1.17472 0.81394 0.81114 0.24479 0.88071 0.82350 0.70497 0.11254 0.07581 0.18238 1.17438 0.81413 0.75656 0.51476 0.87953 0.86745 0.87373 0.06404 0.20089 0.19018 1.17468 0.81400 0.81015 0.22883 0.86820 0.80429 0.76002 0.12811 0.12196 0.11935 0.51330 0.28478 0.51301 0.27405 0.51167 0.27078 0.51200 0.26717 0.50690 0.27825 0.51279 0.26658 0.50564 0.24070 0.50563 0.23972 0.50996 0.22910 0.51010 0.22958 0.47301 0.14960 0.47415 0.14946 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.415993 -0.230085 -0.430121 -0.254297 -0.365036 -0.362196 -0.462565 -0.487567 -0.074464 0.175499 -0.335657 0.170414 0.201921 0.212934 0.217553 0.220831 0.214848 0.220625 0.253659 0.254641 0.260943 0.260324 0.377389 0.376399 0.00000 -5.35968544e-01 1.10625274e-01 3.17295710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3623 0.2812 0.8065 1.6079 -70.2334 -78.5265 -71.4435 -9.7398 3.4255 0.7326 3.1677 -5.1254 1.9576 -9.7398 3.4255 0.7326 -13.2997 -3.5360 1.4170 12.1800 20.8467 45.2092 -8.6487 -0.1984 3.4064 18.7586 -4414.4235 -312.8755 -183.3882 -160.7858 113.8177 7.6293 -2.0363 -24.0939 5.3140 -1236.1692 -1039.7069 -77.9683 47.2235 8.6822 10.7610 0 -612.204043 5.172E-9 4.115E-5 2.3551334,-3.8105956,1.4554622,-7.2412892,2.5467631,0.5446404 C01 [X(C8H12O4)] -0.5359685 0.1106253 0.3172957 @ 0.000078182 -0.000107500 -0.000040794 0.000005570 -0.000069059 -0.000026029 -0.000060524 0.000054500 -0.000075031 -0.000008210 0.000028123 -0.000037601 -0.000006514 -0.000011140 -0.000002364 0.000025338 -0.000014567 -0.000001563 -0.000000410 0.000015408 0.000013108 -0.000019312 0.000017308 -0.000009152 0.000019279 -0.000021260 -0.000006761 -0.000104502 0.000176789 0.000071981 -0.000010801 0.000010061 -0.000016849 0.000090263 -0.000078206 0.000125646 0.000001022 0.000001293 -0.000002694 -0.000002965 0.000003868 -0.000001972 -0.000000802 -0.000003647 0.000001948 -0.000007259 0.000008153 0.000001339 0.000001051 -0.000004607 0.000001550 -0.000003476 -0.000002686 0.000002385 0.000010139 -0.000007495 -0.000008968 0.000006718 0.000000992 -0.000008180 -0.000005638 -0.000004059 0.000002814 -0.000008464 0.000001112 0.000009928 0.000006856 0.000018988 -0.000005030 -0.000005540 -0.000012369 0.000012289 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000225490 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1277.inp" -scrdir="/scratch/" chk=000225490-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 000225490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 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| 0.000170 0.000049 0.077399 0.014356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.4495031897 144 336 144 46 46 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 24 24 24 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 0 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321930 0.000000 10.780248 10.108230 0.000000 10.069226 9.636139 2.327882 0.000000 4.962591 4.436633 5.949013 5.237873 0.000000 3.783763 2.906473 7.305646 6.734185 1.543860 0.000000 6.312606 5.349774 4.923300 4.457207 1.554586 2.569213 0.000000 2.407015 2.481657 8.418054 7.705776 2.555581 1.540067 3.941591 0.000000 7.505006 6.778048 3.654089 2.951407 2.543184 3.910660 1.505981 5.098163 0.000000 1.405428 1.249962 9.754465 9.138839 3.916352 2.548916 5.117978 1.516489 6.419286 0.000000 8.563360 7.799057 2.375753 2.455532 3.657043 4.979598 2.549768 6.172341 1.362622 7.476768 0.000000 9.764474 9.162487 1.408749 1.256405 4.860324 6.290481 3.898294 7.376384 2.472663 8.755301 1.477845 0.000000 5.098106 4.869270 6.220837 5.089263 1.109323 2.184927 2.186818 2.799104 2.748194 4.212527 4.007994 4.982692 0.000000 5.086710 4.872333 5.720488 5.190826 1.108192 2.187251 2.184163 2.787960 2.802444 4.207631 3.628743 4.750751 1.777279 0.000000 4.081293 2.832705 7.726440 7.032333 2.184688 1.106957 2.808699 2.175344 4.188088 2.782159 5.352721 6.652914 2.537935 3.102699 0.000000 4.080030 2.834734 7.326672 7.105045 2.185699 1.106748 2.795657 2.174286 4.218357 2.782274 5.069973 6.478343 3.102043 2.554279 1.768059 0.000000 6.464686 5.268428 5.550626 4.928214 2.172188 2.759276 1.111116 4.201111 2.141457 5.202660 3.234552 4.485350 2.534716 3.087612 2.538406 3.072656 0.000000 6.511197 5.342405 4.914676 4.966855 2.193165 2.819313 1.106337 4.243057 2.159584 5.260189 2.685157 4.157761 3.102973 2.531697 3.164296 2.591764 1.781681 0.000000 2.620813 3.174072 8.644619 7.640096 2.812370 2.198575 4.265939 1.107828 5.239394 2.133865 6.420308 7.491509 2.599657 3.129189 2.555542 3.104869 4.439490 4.807677 0.000000 2.619702 3.174522 8.290691 7.707873 2.813958 2.198257 4.257278 1.107777 5.263973 2.133838 6.187499 7.337982 3.152835 2.589605 3.105446 2.552828 4.763814 4.452155 1.763597 0.000000 7.683373 7.157404 4.018531 2.618248 2.869829 4.297027 2.234845 5.314989 1.101721 6.693980 2.111049 2.647870 2.623781 3.200342 4.479869 4.836977 2.595891 3.132454 5.223397 5.532737 0.000000 8.708391 7.793237 2.493273 3.374491 4.002084 5.128892 2.835204 6.376884 2.155938 7.575638 1.094871 2.199939 4.597366 3.885895 5.558132 4.979080 3.559403 2.515092 6.797777 6.334346 3.106766 0.000000 0.995934 2.394730 11.633524 10.976916 5.809081 4.512206 7.077888 3.274652 8.340626 1.971184 9.393438 10.638140 5.988872 5.980273 4.683463 4.682492 7.154982 7.208273 3.536642 3.535482 8.555074 9.486888 0.000000 11.580806 10.995461 0.995370 2.390064 6.745597 8.155775 5.775856 9.219061 4.415312 10.594848 3.236433 1.968439 6.909472 6.504287 8.565312 8.240002 6.366970 5.854656 9.372102 9.077202 4.591109 3.478075 12.457795 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7046570 0.1981084 0.1943756 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= 4656 NPrTT= 23724 LenC2= 3979 LenP2D= 13459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.866208208709 -611.759424634673 0.106783574037 -612.055942678424 -0.296518043751 -611.934507059896 0.121435618528 -612.179220874033 -0.244713814137 -612.202154292666 -0.022933418633 -612.203738647498 -0.001584354832 -612.204044594939 -0.000305947442 -612.204081268430 -0.000036673490 -612.204086145259 -0.000004876829 -612.204047099068 0.000039046191 -612.204047063587 0.000000035481 -612.204047145758 -0.000000082171 -612.204047160277 -0.000000014519 -612.204047166361 -0.000000006084 -612.204047166727 -0.000000000367 -612.204047166749 -0.000000000022 -612.204047166752 -0.000000000003 -612.204047167 18 6.093452457232e+02 -2.687836624005e+03 8.388378279253e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.98D+02 1.00D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 9.38D+01 2.77D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 2.37D-01 7.49D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.99D-04 1.56D-03. 39 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 1.62D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 1.36D-12 2.23D-07. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.082 2.687 85.777 9.878 -4.315 72.364 210.714 4.192 173.072 26.924 -16.187 133.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671S Sat Dec 9 22:43:11 2017 -18.81580 -18.80744 -18.77437 -18.76099 -10.04516 -10.03517 -9.93402 -9.92622 -9.92279 -9.91687 -9.91206 -9.90933 -1.02215 -1.01032 -0.94252 -0.92994 -0.75885 -0.73546 -0.69331 -0.63855 -0.58972 -0.55361 -0.53008 -0.50203 -0.46481 -0.45125 -0.44735 -0.42091 -0.41757 -0.40644 -0.39401 -0.39162 -0.37393 -0.36925 -0.34876 -0.34264 -0.33392 -0.32243 -0.31602 -0.31025 -0.29921 -0.28216 -0.27339 -0.24621 -0.23996 -0.23177 -0.09089 -0.05752 0.02282 0.03284 0.04323 0.06867 0.08223 0.10297 0.10830 0.12219 0.13274 0.13872 0.14232 0.14621 0.16043 0.16296 0.16739 0.18318 0.19312 0.21032 0.21407 0.22262 0.22729 0.24079 0.26015 0.26542 0.27270 0.27462 0.28911 0.30523 0.31300 0.32525 0.34090 0.36202 0.36880 0.37636 0.39096 0.39931 0.41260 0.42455 0.42739 0.43197 0.44558 0.44858 0.49191 0.49500 0.50968 0.55787 0.56498 0.59612 0.60642 0.62069 0.64041 0.65596 0.66728 0.73261 0.75112 0.75939 0.77095 0.77617 0.79683 0.81311 0.82989 0.85551 0.87192 0.90062 0.91281 0.93778 0.96498 0.98640 0.99897 1.01419 1.02783 1.07614 1.11330 1.12855 1.17246 1.19506 1.27027 1.31755 1.35770 1.45549 1.55798 1.55863 1.67093 1.70761 22.32211 22.39032 22.47845 22.52916 22.59901 22.65115 22.65883 22.70246 41.44618 41.45483 41.51507 41.53642 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.415989 -0.230087 -0.430114 -0.254291 -0.365064 -0.362212 -0.462594 -0.487567 -0.074436 0.175494 -0.335667 0.170393 0.201930 0.212943 0.217561 0.220837 0.214854 0.220625 0.253665 0.254643 0.260949 0.260339 0.377390 0.376398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.038599 -0.230087 -0.053715 -0.254291 0.049808 0.076186 -0.027116 0.020741 0.186513 0.175494 -0.075327 0.170393 0.00000 -5.34252479e-01 8.66402232e-02 3.27613871e-01 1.53082180e+02 2.68690219e+00 8.57766235e+01 9.87829160e+00 -4.31476119e+00 7.23635419e+01 -14.4778 -5.3583 0.0006 0.0009 0.0009 1.8834 16.1957 26.4907 43.2099 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 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 15.7731 26.4533 43.1694 54.6056 93.6016 111.7950 115.9859 154.6239 187.5566 228.3489 251.0585 380.0117 392.3169 462.3728 498.0858 501.4258 583.3834 593.8964 612.3683 639.8818 690.5197 727.4568 776.5937 849.0592 860.2809 890.8893 927.8007 987.6399 1003.4597 1023.4303 1032.4972 1062.8604 1072.8346 1088.9986 1115.0466 1151.2929 1215.4337 1223.7205 1243.3641 1255.0455 1280.6343 1283.9749 1292.5858 1307.4789 1337.5980 1350.8955 1373.5251 1437.9361 1455.0238 1466.9074 1483.0114 1640.7016 1663.6724 1669.4621 2957.5212 2970.7803 2988.1531 2996.9630 3014.0513 3030.9798 3042.2092 3065.0896 3091.0527 3155.8357 3512.3455 3522.1767 8.4330 5.6056 3.9710 3.7584 2.3133 6.5173 2.1747 2.8417 3.5988 4.7396 4.1845 3.5715 4.4099 3.6137 3.6415 1.8022 2.5284 1.8703 3.3798 1.3074 3.0886 1.1155 1.3577 2.5721 2.6524 2.2184 2.6046 1.5739 1.7523 3.5768 2.3537 1.8715 2.1953 2.4766 1.5926 1.7205 1.3249 1.3255 1.4092 1.4727 1.1817 1.1519 1.2095 1.5265 1.7533 1.7285 1.8543 1.0852 1.0940 1.0770 1.0986 8.5717 6.2799 8.2520 1.0624 1.0604 1.0613 1.0599 1.0966 1.0983 1.1006 1.1033 1.0910 1.0927 1.0640 1.0640 0.0012 0.0023 0.0044 0.0066 0.0119 0.0480 0.0172 0.0400 0.0746 0.1456 0.1554 0.3039 0.3999 0.4552 0.5323 0.2670 0.5070 0.3887 0.7467 0.3154 0.8677 0.3478 0.4824 1.0925 1.1566 1.0374 1.3210 0.9045 1.0396 2.2073 1.4784 1.2457 1.4887 1.7304 1.1667 1.3437 1.1532 1.1695 1.2836 1.3667 1.1418 1.1189 1.1906 1.5375 1.8482 1.8585 2.0611 1.3220 1.3645 1.3655 1.4236 13.5950 10.2409 13.5507 5.4750 5.5137 5.5835 5.6090 5.8697 5.9449 6.0016 6.1072 6.1415 6.4118 7.7334 7.7771 1.8398 0.1076 0.4664 1.6244 0.1548 0.5871 0.1894 0.7978 2.0191 0.5763 2.7752 5.7849 29.5640 15.5609 9.7279 29.0845 31.5420 86.4451 23.0139 132.2409 67.6685 16.5859 7.1567 2.4787 4.2431 5.4359 27.0890 87.0829 247.5828 59.1769 30.0174 255.6792 17.4889 48.9233 1.9089 17.0970 17.7520 11.6506 0.2139 18.4607 1.4645 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0.000033408 -0.000008944 0.000080206 -0.000088420 0.000116567 -0.000026222 0.000040069 0.000000608 0.000010761 0.000005851 0.000000429 -0.000014805 -0.000007069 0.000009625 0.000028839 -0.000007465 0.000012330 -0.000007473 0.000005121 -0.000008752 0.000033394 -0.000082737 -0.000010368 -0.000010135 0.000026901 -0.000005204 0.000004520 -0.000000545 -0.000001810 -0.000029619 -0.000011798 0.000003314 -0.000004678 -0.000005149 0.000001782 0.000007773 0.000018283 -0.000002371 -0.000006360 -0.000014926 0.000009602 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000225490 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1277.inp" -scrdir="/scratch/" chk=000225490-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 000225490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 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| 0.000170 0.000049 0.077399 0.014356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.4495031897 144 336 144 46 46 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 24 24 24 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 0 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321930 0.000000 10.780248 10.108230 0.000000 10.069226 9.636139 2.327882 0.000000 4.962591 4.436633 5.949013 5.237873 0.000000 3.783763 2.906473 7.305646 6.734185 1.543860 0.000000 6.312606 5.349774 4.923300 4.457207 1.554586 2.569213 0.000000 2.407015 2.481657 8.418054 7.705776 2.555581 1.540067 3.941591 0.000000 7.505006 6.778048 3.654089 2.951407 2.543184 3.910660 1.505981 5.098163 0.000000 1.405428 1.249962 9.754465 9.138839 3.916352 2.548916 5.117978 1.516489 6.419286 0.000000 8.563360 7.799057 2.375753 2.455532 3.657043 4.979598 2.549768 6.172341 1.362622 7.476768 0.000000 9.764474 9.162487 1.408749 1.256405 4.860324 6.290481 3.898294 7.376384 2.472663 8.755301 1.477845 0.000000 5.098106 4.869270 6.220837 5.089263 1.109323 2.184927 2.186818 2.799104 2.748194 4.212527 4.007994 4.982692 0.000000 5.086710 4.872333 5.720488 5.190826 1.108192 2.187251 2.184163 2.787960 2.802444 4.207631 3.628743 4.750751 1.777279 0.000000 4.081293 2.832705 7.726440 7.032333 2.184688 1.106957 2.808699 2.175344 4.188088 2.782159 5.352721 6.652914 2.537935 3.102699 0.000000 4.080030 2.834734 7.326672 7.105045 2.185699 1.106748 2.795657 2.174286 4.218357 2.782274 5.069973 6.478343 3.102043 2.554279 1.768059 0.000000 6.464686 5.268428 5.550626 4.928214 2.172188 2.759276 1.111116 4.201111 2.141457 5.202660 3.234552 4.485350 2.534716 3.087612 2.538406 3.072656 0.000000 6.511197 5.342405 4.914676 4.966855 2.193165 2.819313 1.106337 4.243057 2.159584 5.260189 2.685157 4.157761 3.102973 2.531697 3.164296 2.591764 1.781681 0.000000 2.620813 3.174072 8.644619 7.640096 2.812370 2.198575 4.265939 1.107828 5.239394 2.133865 6.420308 7.491509 2.599657 3.129189 2.555542 3.104869 4.439490 4.807677 0.000000 2.619702 3.174522 8.290691 7.707873 2.813958 2.198257 4.257278 1.107777 5.263973 2.133838 6.187499 7.337982 3.152835 2.589605 3.105446 2.552828 4.763814 4.452155 1.763597 0.000000 7.683373 7.157404 4.018531 2.618248 2.869829 4.297027 2.234845 5.314989 1.101721 6.693980 2.111049 2.647870 2.623781 3.200342 4.479869 4.836977 2.595891 3.132454 5.223397 5.532737 0.000000 8.708391 7.793237 2.493273 3.374491 4.002084 5.128892 2.835204 6.376884 2.155938 7.575638 1.094871 2.199939 4.597366 3.885895 5.558132 4.979080 3.559403 2.515092 6.797777 6.334346 3.106766 0.000000 0.995934 2.394730 11.633524 10.976916 5.809081 4.512206 7.077888 3.274652 8.340626 1.971184 9.393438 10.638140 5.988872 5.980273 4.683463 4.682492 7.154982 7.208273 3.536642 3.535482 8.555074 9.486888 0.000000 11.580806 10.995461 0.995370 2.390064 6.745597 8.155775 5.775856 9.219061 4.415312 10.594848 3.236433 1.968439 6.909472 6.504287 8.565312 8.240002 6.366970 5.854656 9.372102 9.077202 4.591109 3.478075 12.457795 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:7,5,9,6,11,8,12,10,3,4,1,2/CRV:3.3,5.3,7.3,8.3,10.1,12.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s9;s3s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7046570 0.1981084 0.1943756 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= 4656 NPrTT= 23724 LenC2= 3979 LenP2D= 13459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.866208208709 -611.759424634673 0.106783574037 -612.055942678424 -0.296518043751 -611.934507059896 0.121435618528 -612.179220874033 -0.244713814137 -612.202154292666 -0.022933418633 -612.203738647498 -0.001584354832 -612.204044594939 -0.000305947442 -612.204081268430 -0.000036673490 -612.204086145259 -0.000004876829 -612.204047099068 0.000039046191 -612.204047063587 0.000000035481 -612.204047145758 -0.000000082171 -612.204047160277 -0.000000014519 -612.204047166361 -0.000000006084 -612.204047166727 -0.000000000367 -612.204047166749 -0.000000000022 -612.204047166752 -0.000000000003 -612.204047167 18 6.093452457232e+02 -2.687836624005e+03 8.388378279253e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.98D+02 1.00D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 9.38D+01 2.77D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 2.37D-01 7.49D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.99D-04 1.56D-03. 39 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 1.62D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 1.36D-12 2.23D-07. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.082 2.687 85.777 9.878 -4.315 72.364 210.714 4.192 173.072 26.924 -16.187 133.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671S Sat Dec 9 22:43:11 2017 -18.81580 -18.80744 -18.77437 -18.76099 -10.04516 -10.03517 -9.93402 -9.92622 -9.92279 -9.91687 -9.91206 -9.90933 -1.02215 -1.01032 -0.94252 -0.92994 -0.75885 -0.73546 -0.69331 -0.63855 -0.58972 -0.55361 -0.53008 -0.50203 -0.46481 -0.45125 -0.44735 -0.42091 -0.41757 -0.40644 -0.39401 -0.39162 -0.37393 -0.36925 -0.34876 -0.34264 -0.33392 -0.32243 -0.31602 -0.31025 -0.29921 -0.28216 -0.27339 -0.24621 -0.23996 -0.23177 -0.09089 -0.05752 0.02282 0.03284 0.04323 0.06867 0.08223 0.10297 0.10830 0.12219 0.13274 0.13872 0.14232 0.14621 0.16043 0.16296 0.16739 0.18318 0.19312 0.21032 0.21407 0.22262 0.22729 0.24079 0.26015 0.26542 0.27270 0.27462 0.28911 0.30523 0.31300 0.32525 0.34090 0.36202 0.36880 0.37636 0.39096 0.39931 0.41260 0.42455 0.42739 0.43197 0.44558 0.44858 0.49191 0.49500 0.50968 0.55787 0.56498 0.59612 0.60642 0.62069 0.64041 0.65596 0.66728 0.73261 0.75112 0.75939 0.77095 0.77617 0.79683 0.81311 0.82989 0.85551 0.87192 0.90062 0.91281 0.93778 0.96498 0.98640 0.99897 1.01419 1.02783 1.07614 1.11330 1.12855 1.17246 1.19506 1.27027 1.31755 1.35770 1.45549 1.55798 1.55863 1.67093 1.70761 22.32211 22.39032 22.47845 22.52916 22.59901 22.65115 22.65883 22.70246 41.44618 41.45483 41.51507 41.53642 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.415989 -0.230087 -0.430114 -0.254291 -0.365064 -0.362212 -0.462594 -0.487567 -0.074436 0.175494 -0.335667 0.170393 0.201930 0.212943 0.217561 0.220837 0.214854 0.220625 0.253665 0.254643 0.260949 0.260339 0.377390 0.376398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.038599 -0.230087 -0.053715 -0.254291 0.049808 0.076186 -0.027116 0.020741 0.186513 0.175494 -0.075327 0.170393 0.00000 -5.34252479e-01 8.66402232e-02 3.27613871e-01 1.53082180e+02 2.68690219e+00 8.57766235e+01 9.87829160e+00 -4.31476119e+00 7.23635419e+01 -14.4778 -5.3583 0.0006 0.0009 0.0009 1.8834 16.1957 26.4907 43.2099 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 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 15.7731 26.4533 43.1694 54.6056 93.6016 111.7950 115.9859 154.6239 187.5566 228.3489 251.0585 380.0117 392.3169 462.3728 498.0858 501.4258 583.3834 593.8964 612.3683 639.8818 690.5197 727.4568 776.5937 849.0592 860.2809 890.8893 927.8007 987.6399 1003.4597 1023.4303 1032.4972 1062.8604 1072.8346 1088.9986 1115.0466 1151.2929 1215.4337 1223.7205 1243.3641 1255.0455 1280.6343 1283.9749 1292.5858 1307.4789 1337.5980 1350.8955 1373.5251 1437.9361 1455.0238 1466.9074 1483.0114 1640.7016 1663.6724 1669.4621 2957.5212 2970.7803 2988.1531 2996.9630 3014.0513 3030.9798 3042.2092 3065.0896 3091.0527 3155.8357 3512.3455 3522.1767 8.4330 5.6056 3.9710 3.7584 2.3133 6.5173 2.1747 2.8417 3.5988 4.7396 4.1845 3.5715 4.4099 3.6137 3.6415 1.8022 2.5284 1.8703 3.3798 1.3074 3.0886 1.1155 1.3577 2.5721 2.6524 2.2184 2.6046 1.5739 1.7523 3.5768 2.3537 1.8715 2.1953 2.4766 1.5926 1.7205 1.3249 1.3255 1.4092 1.4727 1.1817 1.1519 1.2095 1.5265 1.7533 1.7285 1.8543 1.0852 1.0940 1.0770 1.0986 8.5717 6.2799 8.2520 1.0624 1.0604 1.0613 1.0599 1.0966 1.0983 1.1006 1.1033 1.0910 1.0927 1.0640 1.0640 0.0012 0.0023 0.0044 0.0066 0.0119 0.0480 0.0172 0.0400 0.0746 0.1456 0.1554 0.3039 0.3999 0.4552 0.5323 0.2670 0.5070 0.3887 0.7467 0.3154 0.8677 0.3478 0.4824 1.0925 1.1566 1.0374 1.3210 0.9045 1.0396 2.2073 1.4784 1.2457 1.4887 1.7304 1.1667 1.3437 1.1532 1.1695 1.2836 1.3667 1.1418 1.1189 1.1906 1.5375 1.8482 1.8585 2.0611 1.3220 1.3645 1.3655 1.4236 13.5950 10.2409 13.5507 5.4750 5.5137 5.5835 5.6090 5.8697 5.9449 6.0016 6.1072 6.1415 6.4118 7.7334 7.7771 1.8398 0.1076 0.4664 1.6244 0.1548 0.5871 0.1894 0.7978 2.0191 0.5763 2.7752 5.7849 29.5640 15.5609 9.7279 29.0845 31.5420 86.4451 23.0139 132.2409 67.6685 16.5859 7.1567 2.4787 4.2431 5.4359 27.0890 87.0829 247.5828 59.1769 30.0174 255.6792 17.4889 48.9233 1.9089 17.0970 17.7520 11.6506 0.2139 18.4607 1.4645 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