Gaussian 09 GINC-KIMIK2123 CBGUSER 000066353 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:7,10,3,8,5,9,4,2,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3;s5;s6s8;s1;s3;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14730.inp" -scrdir="/scratch/" chk=000066353.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 R22 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 10 6 10 3 4 5 7 11 12 6 13 8 14 9 15 16 17 9 18 19 20 21 22 1.3609 1.427 1.4912 1.395 1.3949 1.5265 1.0972 1.0972 1.395 1.0873 1.3949 1.0868 1.395 1.0953 1.0945 1.0953 1.3948 1.0862 1.0847 1.0952 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 7 7 11 2 2 6 2 2 8 1 1 4 3 3 3 15 15 16 5 5 9 6 6 8 1 1 1 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 5 7 11 12 11 12 12 6 13 13 8 14 14 4 9 9 15 16 17 16 17 17 9 18 18 8 19 19 20 21 22 21 22 22 117.0718 119.9928 120.0 120.0072 112.3713 109.9648 109.9485 109.3669 109.3535 105.6098 119.9886 120.3878 119.6235 120.002 120.7176 119.2803 120.0078 119.9962 119.9959 111.2026 110.189 111.1918 108.1127 107.9099 108.1154 119.9954 119.9431 120.0615 120.0109 123.8405 116.1487 111.5548 111.5535 107.1594 112.2819 106.9633 106.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 13 13 2 2 14 14 1 1 4 4 5 5 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 6 6 10 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 4 9 20 21 22 7 11 12 7 11 12 6 13 6 13 8 14 8 14 15 16 17 15 16 17 15 16 17 1 9 1 9 9 18 9 18 8 19 8 19 6 19 6 19 179.9625 -0.0083 63.2446 -63.2217 -179.9937 -90.0031 32.0736 147.949 89.9663 -147.957 -32.0816 179.9671 0.0846 -0.0023 -179.8848 -179.966 -0.0904 0.0034 179.879 -60.1318 -179.9953 60.1449 177.4527 57.5893 -62.2706 62.2532 -57.6102 -177.4701 -179.9737 -0.0029 -0.0902 179.8806 0.0005 179.9628 -179.8768 0.0854 179.9777 -0.0181 0.0069 -179.9889 -0.0057 179.9904 -179.9679 0.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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= 3417 LenP2D= 12163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.02D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00414 0.01336 0.01660 0.02139 0.02155 0.02156 0.02156 0.02158 0.02160 0.02166 0.02210 0.02242 0.04232 0.05559 0.05573 0.05601 0.09296 0.10473 0.10695 0.12840 0.13604 0.15985 0.16000 0.16000 0.16003 0.16004 0.16029 0.16036 0.16384 0.16979 0.20682 0.22018 0.22329 0.23536 0.24020 0.25059 0.28598 0.30187 0.33100 0.33951 0.33993 0.34052 0.34207 0.34215 0.34223 0.34306 0.34603 0.35135 0.35220 0.35251 0.35734 0.37028 0.42383 0.43381 0.45811 0.46482 0.46952 0.50312 0.53865 RFO step: Lambda=-2.45024617D-08. 1 2 0.00097585 0.00000057 0.00000043 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65798 2.76612 2.87817 2.66775 2.68832 2.93407 2.09102 2.09223 2.67788 2.07058 2.66351 2.07210 2.67634 2.08838 2.08944 2.08810 2.67465 2.07151 2.06749 2.09332 2.09338 2.07884 2.04972 2.10471 2.10481 2.07321 1.95986 1.91803 1.91505 1.90266 1.90098 1.86472 2.10751 2.11138 2.06429 2.09965 2.08787 2.09565 2.00841 2.17223 2.10254 1.93546 1.93608 1.93378 1.88833 1.87894 1.88932 2.11248 2.09212 2.07857 2.07097 2.12052 2.09170 1.94423 1.94451 1.83542 1.91057 1.91394 1.91382 -3.13210 0.00610 1.06834 -1.07067 3.14043 -1.63166 0.48931 2.53478 1.47725 -2.68496 -0.63949 3.10693 -0.03852 -0.00257 3.13517 -3.10788 0.04032 0.00162 -3.13337 -1.03615 -3.13495 1.04932 3.11730 1.01850 -1.08041 1.08864 -1.01016 -3.10907 3.14018 0.00183 0.00234 -3.13601 0.00009 -3.13637 3.13504 -0.00141 -3.13813 -0.00048 -0.00009 3.13756 -0.00085 -3.13857 3.13564 -0.00208 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00021 0.00006 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00007 0.00006 -0.00003 0.00008 -0.00002 0.00003 -0.00001 0.00006 -0.00011 -0.00004 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00023 0.00025 0.00009 0.00006 0.00017 -0.00034 0.00002 0.00003 -0.00003 -0.00006 0.00001 0.00034 0.00017 -0.00150 -0.00149 -0.00154 -0.00146 -0.00145 -0.00149 0.00006 0.00008 0.00001 0.00003 -0.00010 -0.00006 -0.00005 -0.00002 -0.00015 -0.00014 -0.00015 -0.00007 -0.00007 -0.00008 -0.00014 -0.00014 -0.00014 0.00002 0.00005 0.00000 0.00003 0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00007 0.00003 0.00003 0.00002 0.00002 0.00007 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00003 -0.00008 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00004 0.00006 0.00008 -0.00013 0.00002 -0.00002 -0.00002 -0.00016 -0.00042 0.00036 0.00023 0.00029 -0.00021 -0.00020 -0.00018 -0.00025 -0.00025 -0.00022 -0.00006 -0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00009 -0.00002 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00016 0.00009 -0.00019 0.00006 0.00012 0.00010 0.00006 0.00004 0.00022 0.00011 -0.00006 -0.00017 -0.00005 0.00006 -0.00003 0.00008 -0.00005 -0.00028 0.00006 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00007 0.00001 0.00001 0.00000 -0.00008 0.00001 -0.00001 0.00009 0.00009 -0.00004 0.00009 -0.00002 0.00003 -0.00001 0.00004 -0.00009 -0.00005 0.00004 0.00001 0.00005 -0.00003 0.00006 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00003 -0.00004 -0.00024 0.00028 0.00015 0.00014 0.00004 -0.00032 0.00000 0.00001 -0.00019 -0.00049 0.00036 0.00057 0.00046 -0.00171 -0.00169 -0.00172 -0.00171 -0.00169 -0.00171 0.00000 0.00005 0.00000 0.00004 -0.00014 -0.00004 -0.00014 -0.00004 -0.00021 -0.00020 -0.00022 -0.00015 -0.00014 -0.00016 -0.00024 -0.00023 -0.00024 -0.00014 0.00014 -0.00019 0.00009 0.00015 0.00014 0.00005 0.00004 0.00018 0.00007 -0.00013 -0.00024 -0.00001 0.00009 0.00000 0.00010 2.65793 2.76584 2.87824 2.66774 2.68831 2.93403 2.09101 2.09224 2.67787 2.07058 2.66350 2.07210 2.67641 2.08839 2.08944 2.08810 2.67456 2.07152 2.06748 2.09340 2.09347 2.07880 2.04981 2.10469 2.10484 2.07321 1.95991 1.91794 1.91500 1.90270 1.90099 1.86477 2.10748 2.11144 2.06426 2.09967 2.08788 2.09561 2.00839 2.17222 2.10257 1.93549 1.93607 1.93376 1.88832 1.87893 1.88934 2.11250 2.09207 2.07860 2.07093 2.12028 2.09198 1.94437 1.94465 1.83546 1.91025 1.91394 1.91383 -3.13229 0.00562 1.06870 -1.07010 3.14089 -1.63337 0.48762 2.53306 1.47555 -2.68665 -0.64120 3.10693 -0.03847 -0.00257 3.13521 -3.10802 0.04028 0.00148 -3.13341 -1.03636 -3.13515 1.04911 3.11715 1.01836 -1.08057 1.08840 -1.01039 -3.10932 3.14004 0.00197 0.00215 -3.13592 0.00024 -3.13623 3.13509 -0.00137 -3.13794 -0.00040 -0.00022 3.13732 -0.00087 -3.13848 3.13564 -0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.003259 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.299035e-08 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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 10 6 10 3 4 5 7 11 12 6 13 8 14 9 15 16 17 9 18 19 20 21 22 1.4065 1.4638 1.5231 1.4117 1.4226 1.5526 1.1065 1.1072 1.4171 1.0957 1.4095 1.0965 1.4163 1.1051 1.1057 1.105 1.4154 1.0962 1.0941 1.1077 1.1078 1.1001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 2 2 2 7 7 11 2 2 6 2 2 8 1 1 4 3 3 3 15 15 16 5 5 9 6 6 8 1 1 1 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 5 7 11 12 11 12 12 6 13 13 8 14 14 4 9 9 15 16 17 16 17 17 9 18 18 8 19 19 20 21 22 21 22 22 117.4401 120.5911 120.5966 118.7864 112.292 109.895 109.7241 109.0145 108.9181 106.8404 120.7515 120.9732 118.2749 120.3012 119.6259 120.0718 115.0733 124.4596 120.4668 110.8937 110.9294 110.7974 108.1936 107.6553 108.2498 121.0364 119.8697 119.0933 118.6576 121.4967 119.8453 111.396 111.4119 105.162 109.4674 109.6609 109.6537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 6 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 13 13 2 2 14 14 1 1 4 4 5 5 18 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 6 6 10 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 4 9 20 21 22 7 11 12 7 11 12 6 13 6 13 8 14 8 14 15 16 17 15 16 17 15 16 17 1 9 1 9 9 18 9 18 8 19 8 19 6 19 6 -179.4561 0.3497 61.2112 -61.3446 179.9333 -93.4873 28.0356 145.2322 84.6404 -153.8367 -36.6401 178.0139 -2.2069 -0.1473 179.6319 -178.0682 2.3104 0.0928 -179.5286 -59.3669 -179.6192 60.1218 178.6081 58.3559 -61.9032 62.3745 -57.8777 -178.1368 179.9192 0.1049 0.1341 -179.6802 0.0049 -179.7007 179.6246 -0.081 -179.8013 -0.0273 -0.0054 179.7687 -0.0489 -179.8268 179.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:7,10,3,8,5,9,4,2,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3;s5;s6s8;s1;s3;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658565 0.000000 4.886579 1.491154 0.000000 2.386851 1.394955 2.499815 0.000000 4.150736 1.394891 2.499851 2.416165 0.000000 1.360931 2.416022 3.781617 1.394988 2.789806 0.000000 5.582203 2.507320 1.526548 3.335070 3.334788 4.559967 0.000000 3.658457 2.416020 3.781611 2.789993 1.394860 2.416112 4.559713 0.000000 2.386703 2.789628 4.280782 2.416133 2.415821 1.394979 5.062189 1.394754 0.000000 1.427012 4.793324 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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 C 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 1.13221 0.85948 0.93906 0.87938 0.97458 1.19448 1.30598 0.11527 0.37902 0.46487 1.17438 0.81396 0.76217 0.33967 0.91768 0.92530 0.75841 -0.20099 -0.24767 0.18597 1.17420 0.81420 0.72413 0.66698 0.88487 0.92982 0.88918 0.11926 0.20861 0.13046 1.17427 0.81401 0.74495 0.54776 0.90869 0.94153 0.81202 0.11400 0.24876 0.25529 1.17432 0.81406 0.74852 0.53184 0.92964 0.92157 0.79565 0.19190 0.08882 0.25624 1.17439 0.81397 0.77984 0.24865 0.85638 0.89331 0.82008 -0.08950 -0.04790 0.18414 1.17423 0.81436 0.72902 0.66499 0.91388 0.92453 0.88027 0.20514 0.23310 0.14492 1.17438 0.81406 0.75452 0.51964 0.92399 0.94055 0.75708 -0.03025 0.15162 0.23649 1.17425 0.81411 0.74581 0.51987 0.94253 0.90957 0.81667 0.12470 0.06925 0.28807 1.17428 0.81430 0.74872 0.67766 0.75712 0.94361 0.96646 0.09540 0.20547 0.18057 0.51819 0.26981 0.51802 0.27044 0.51609 0.22541 0.52089 0.24061 0.51461 0.26103 0.51605 0.26602 0.51459 0.25919 0.52170 0.25349 0.52052 0.22979 0.51671 0.26046 0.51672 0.26052 0.51680 0.23526 0.8791 0.8739 -0.2848 1.2719 -47.8741 -58.9827 -63.4877 2.3016 -2.0781 -0.8189 8.9074 -2.2012 -6.7062 2.3016 -2.0781 -0.8189 44.4491 12.0949 3.5832 -2.4998 3.0607 -0.0780 3.9998 -1.7423 0.2129 1.0810 -1574.0179 -464.1099 -142.7894 -39.4130 -23.9152 -10.4341 -8.4961 -5.6449 -0.6173 -369.5200 -318.7989 -112.3796 -0.0627 -5.3505 -5.8337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,10,3,8,5,9,4,2,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3;s5;s6s8;s1;s3;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696790 0.000000 4.928919 1.523063 0.000000 2.382390 1.411711 2.549722 0.000000 4.224316 1.422597 2.559135 2.439443 0.000000 1.406542 2.459024 3.856113 1.417074 2.821479 0.000000 5.660897 2.554303 1.552643 3.429936 3.358302 4.656302 0.000000 3.758381 2.456365 3.853657 2.813617 1.409471 2.435502 4.596055 0.000000 2.497684 2.857013 4.379657 2.459488 2.459053 1.416258 5.149004 1.415363 0.000000 1.463766 4.910114 6.260250 3.723003 5.130937 2.453261 6.970611 4.299303 2.885431 0.000000 4.916447 2.165898 1.106520 2.679816 3.428262 4.080436 2.180500 4.597848 4.876721 6.330840 0.000000 5.745539 2.164191 1.107158 3.388625 2.721440 4.579020 2.179718 4.101608 4.876507 7.010480 1.777644 0.000000 2.550961 2.187601 2.776019 1.095705 3.443650 2.163261 3.553572 3.908935 3.438310 4.011702 2.487903 3.728901 0.000000 5.320528 2.183651 2.763503 3.433792 1.096509 3.917966 3.402927 2.176647 3.449862 6.205137 3.764671 2.539415 4.354922 0.000000 6.015312 2.818212 2.203606 3.864751 3.148396 4.884935 1.105125 4.333741 5.091322 7.199310 3.105397 2.544893 4.238195 2.972307 0.000000 6.627184 3.512908 2.204478 4.379671 4.322530 5.677307 1.105683 5.625532 6.216596 7.981079 2.520864 2.516640 4.347532 4.215828 1.790773 0.000000 5.231355 2.822543 2.202269 3.262836 3.781901 4.424531 1.104975 4.812690 5.097202 6.542598 2.541431 3.103991 3.199712 4.075193 1.784093 1.791288 0.000000 4.658840 3.448637 4.731637 3.909800 2.174216 3.427384 5.391763 1.096194 2.171103 4.957149 5.555000 4.814683 5.005080 2.504852 4.958410 6.387759 5.687420 0.000000 2.792939 3.950984 5.473596 3.459095 3.445085 2.195864 6.204257 2.177495 1.094066 2.586609 5.953434 5.948360 4.348757 4.345344 6.091361 7.283236 6.102354 2.492859 0.000000 2.133716 5.140706 6.546964 4.090852 5.183359 2.777126 7.432635 4.225206 2.872688 1.107735 6.642437 7.159196 4.507199 6.211153 7.627730 8.442909 7.148485 4.750307 2.383342 0.000000 2.133940 5.147306 6.543262 4.097127 5.188225 2.778332 7.068934 4.226409 2.870229 1.107769 6.764571 7.305940 4.516707 6.218501 7.151685 8.125314 6.602196 4.751875 2.375997 1.808909 0.000000 2.048193 5.729808 6.974651 4.430297 6.109620 3.330885 7.651857 5.365603 3.958681 1.100075 6.908869 7.784924 4.476952 7.197932 7.976139 8.614065 7.125883 6.053744 3.680376 1.804782 1.804730 0.000000 2.6865260 0.7654244 0.6309778 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= 123 123 123 123 123 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 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= 3409 LenP2D= 12090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.33D-04 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.583647933535 -424.653981205186 -0.070333271650 -424.774744829066 -0.120763623880 -424.778958814677 -0.004213985611 -424.788151873917 -0.009193059240 -424.788375435072 -0.000223561155 -424.788380138076 -0.000004703004 -424.788383510245 -0.000003372169 -424.788435533108 -0.000052022862 -424.788435587438 -0.000000054331 -424.788435659448 -0.000000072010 -424.788435697877 -0.000000038429 -424.788435703216 -0.000000005339 -424.788435703253 -0.000000000037 -424.788435703254 -0.000000000001 -424.788435703255 -0.000000000001 -424.788435703 16 4.232641051538e+02 -2.001058808510e+03 6.468513291957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31100274. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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. 3.45868840e-01 3.43838142e-01 -1.12031808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005105643 -0.035062855 0.004080633 -0.003960722 -0.004599107 0.005022384 -0.007382536 -0.003589493 0.007212386 0.000519462 -0.012024747 0.000936344 -0.003376075 0.014887439 -0.002444404 -0.000615940 0.014944135 -0.002853359 -0.004743768 -0.002173574 -0.003494465 -0.003812942 0.004975277 -0.001028124 0.003231935 0.022618197 -0.003242987 0.018453908 -0.007481251 -0.001072170 0.000187462 -0.006007797 0.002940887 -0.003882506 0.004898305 0.002092250 0.000505062 -0.005695657 0.001307628 -0.006415094 0.002443406 0.001043028 -0.000321743 0.004734117 -0.004110171 -0.007192614 -0.002999800 -0.000280650 0.003330044 -0.004096118 -0.003392035 0.001619793 0.006341971 -0.000823326 0.006763889 -0.002286865 -0.000313161 0.001253814 0.008881399 0.002662310 0.000350275 0.007880220 -0.005056511 0.000382650 -0.006587203 0.000813514 0.035062855 0.007492166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -424.797713345271 -424.797787900936 -0.000074555666 -424.797787241791 0.000000659146 -424.797856380819 -0.000069139028 -424.797856538127 -0.000000157308 -424.797856510014 0.000000028114 -424.797856561737 -0.000000051723 -424.797856564189 -0.000000002452 -424.797856564262 -0.000000000072 -424.797856564280 -0.000000000018 -424.797856564275 0.000000000005 -424.797856564 11 4.225712648454e+02 -1.982128854283e+03 6.378517205577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31098512. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786850 -9.957920 -9.947527 -9.908336 -9.902659 -9.899591 -9.894820 -9.892956 -9.891983 -9.881507 -0.961854 -0.770919 -0.706239 -0.679714 -0.647734 -0.625502 -0.565557 -0.537066 -0.511278 -0.465564 -0.428271 -0.426475 -0.408411 -0.392072 -0.386112 -0.370341 -0.359939 -0.347069 -0.328646 -0.318215 -0.316300 -0.291636 -0.290177 -0.272422 -0.266312 -0.213446 -0.186782 -0.030564 -0.019568 0.048083 0.093479 0.096967 0.102695 0.108072 0.113450 0.137953 0.152969 0.154795 0.158914 0.171017 0.175702 0.177477 0.181660 0.188234 0.201564 0.209445 0.230724 0.234112 0.235085 0.254455 0.274320 0.278399 0.288468 0.299857 0.303506 0.310983 0.333569 0.344289 0.362838 0.374672 0.378325 0.381556 0.409073 0.412398 0.419284 0.422581 0.435789 0.442966 0.462744 0.497878 0.504049 0.514220 0.538124 0.567985 0.630526 0.639666 0.652472 0.658040 0.730125 0.768596 0.787418 0.794839 0.859872 0.885421 0.927310 0.935148 0.969323 0.985719 1.030082 1.046435 1.052688 1.076796 1.083694 1.088585 1.098076 1.124439 1.127998 1.136567 1.202190 1.260365 1.341532 1.356385 1.480151 1.782979 22.302523 22.515491 22.535504 22.556100 22.601095 22.654110 22.666498 22.707800 22.788969 41.562162 29.116596 15.957064 15.958380 15.956170 15.955920 15.954921 15.957663 15.953683 15.955095 15.957829 2.538108 1.519159 1.476954 1.638475 1.541304 1.643520 1.420129 1.472461 1.551220 1.270039 1.424621 1.269542 1.152561 1.151462 1.175783 1.162328 1.238118 1.176454 1.161641 1.340762 1.233536 1.535945 1.184088 1.934451 1.493157 1.192063 1.664432 1.398004 1.589645 1.890441 1.203568 1.189198 1.476060 1.245140 1.005336 1.146576 1.264150 1.325758 1.193582 1.182398 0.952487 1.082588 1.656427 1.381460 1.512512 1.468532 1.133096 1.088177 0.993475 1.198765 1.319902 1.168187 1.299145 1.612518 2.105741 1.316204 1.379236 1.533891 1.480973 2.016055 2.134654 1.672591 1.849374 1.934620 1.874611 1.941904 1.967837 2.070498 2.267546 1.673874 1.665183 1.879027 2.150736 2.187751 2.840054 2.418610 2.252031 2.045884 2.631696 2.360608 2.442694 2.756102 2.997117 2.952122 2.761383 2.977306 3.083360 3.015020 2.996674 2.498983 2.732612 2.922241 2.560835 2.672793 2.614855 2.651054 2.634315 2.760934 2.619432 2.651758 2.682120 2.746606 2.946224 5.394929 57.409182 57.391092 57.412303 57.407032 57.402222 57.393899 57.381736 57.397555 57.382933 105.841694 4.225712648454D+02 PT653.100S 2017-05-30T23:21:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.244326 0.571122 -0.541727 -0.561290 -0.452562 0.366636 -0.684437 -0.242082 -0.404818 -0.563582 0.211999 0.211535 0.258501 0.238496 0.224359 0.217926 0.226223 0.224817 0.249693 0.222828 0.222751 0.247939 0.00000 -9.89959 -9.89482 -9.89296 -9.89198 -9.88151 -0.96185 -0.77092 -0.70624 -0.67971 -0.64773 -0.62550 -0.56556 -0.53707 -0.51128 -0.46556 -0.42827 -0.42648 -0.40841 -0.39207 -0.38611 -0.37034 -0.35994 -0.34707 -0.32865 -0.31822 -0.31630 -0.29164 -0.29018 -0.27242 -0.26631 -0.21345 -0.18678 -0.03056 -0.01957 0.04808 0.09348 0.09697 0.10270 0.10807 0.11345 0.13795 0.15297 0.15479 0.15891 0.17102 0.17570 0.17748 0.18166 0.18823 0.20156 0.20945 0.23072 0.23411 0.23509 0.25445 0.27432 0.27840 0.28847 0.29986 0.30351 0.31098 0.33357 0.34429 0.36284 0.37467 0.37832 0.38156 0.40907 0.41240 0.41928 0.42258 0.43579 0.44297 0.46274 0.49788 0.50405 0.51422 0.53812 0.56798 0.63053 0.63967 0.65247 0.65804 0.73012 0.76860 0.78742 0.79484 0.85987 0.88542 0.92731 0.93515 0.96932 0.98572 1.03008 1.04643 1.05269 1.07680 1.08369 1.08859 1.09808 1.12444 1.12800 1.13657 1.20219 1.26036 1.34153 1.35638 1.48015 1.78298 22.30252 22.51549 22.53550 22.55610 22.60109 22.65411 22.66650 22.70780 22.78897 41.56216 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78685 -9.95792 -9.94753 -9.90834 -9.90266 -9.89959 -9.89482 -9.89296 -9.89198 -9.88151 -0.96185 -0.77092 -0.70624 -0.67971 -0.64773 -0.62550 -0.56556 -0.53707 -0.51128 -0.46556 -0.42827 -0.42648 -0.40841 -0.39207 -0.38611 -0.37034 -0.35994 -0.34707 -0.32865 -0.31822 -0.31630 -0.29164 -0.29018 -0.27242 -0.26631 -0.21345 -0.18678 -0.03056 -0.01957 0.04808 0.09348 0.09697 0.10270 0.10807 0.11345 0.13795 0.15297 0.15479 0.15891 0.17102 0.17570 0.17748 0.18166 0.18823 0.20156 0.20945 0.23072 0.23411 0.23509 0.25445 0.27432 0.27840 0.28847 0.29986 0.30351 0.31098 0.33357 0.34429 0.36284 0.37467 0.37832 0.38156 0.40907 0.41240 0.41928 0.42258 0.43579 0.44297 0.46274 0.49788 0.50405 0.51422 0.53812 0.56798 0.63053 0.63967 0.65247 0.65804 0.73012 0.76860 0.78742 0.79484 0.85987 0.88542 0.92731 0.93515 0.96932 0.98572 1.03008 1.04643 1.05269 1.07680 1.08369 1.08859 1.09808 1.12444 1.12800 1.13657 1.20219 1.26036 1.34153 1.35638 1.48015 1.78298 22.30252 22.51549 22.53550 22.55610 22.60109 22.65411 22.66650 22.70780 22.78897 41.56216 0.58057 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12413 0.01888 -0.01102 -0.00064 0.00494 0.03869 0.00390 -0.02090 -0.02558 -0.01032 0.00632 0.01116 -0.00008 0.00582 0.01052 -0.00122 -0.00136 0.00448 -0.00504 -0.01880 -0.00536 0.01537 -0.01165 0.03250 0.00027 -0.00003 0.00015 -0.00039 -0.00020 -0.06027 -0.00601 -0.00243 0.00007 0.00045 -0.00027 -0.00233 -0.00684 -0.01683 0.00219 0.00014 0.00036 -0.00166 0.01772 -0.00077 0.01453 0.01212 -0.01450 0.00364 -0.00191 0.00532 0.01340 -0.00282 -0.01661 -0.00673 0.01143 -0.00551 0.01505 -0.01107 0.00556 0.00062 0.00241 -0.00094 0.00213 -0.00228 -0.00160 -0.00292 0.00293 0.00372 0.00085 -0.00514 -0.00218 -0.01045 -0.00085 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-0.75708 0.39113 -0.24970 -0.34050 -0.63911 0.06536 0.01819 -0.27313 0.54981 0.67866 -0.03253 -0.41116 -0.03692 0.00335 0.01547 -1.63755 0.09383 -0.35521 -0.33015 0.09008 -0.16553 -0.62194 -0.00320 0.87433 -0.02948 1.02071 -1.64697 0.33288 -1.08678 -0.46576 0.18924 -1.07038 -1.05379 -0.37608 -0.73741 -0.01376 -0.32809 -0.03449 -0.11659 0.02151 -0.03614 0.01589 0.02435 -0.01831 -0.03962 -0.04868 -0.00894 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 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 1.13233 0.85936 0.94534 0.90213 0.96060 1.16108 1.30654 0.14603 0.38524 0.47639 1.17445 0.81401 0.76015 0.38112 0.90471 0.91057 0.75164 -0.17937 -0.23366 0.18837 1.17426 0.81423 0.72234 0.68381 0.87134 0.92130 0.87945 0.12128 0.20727 0.13178 1.17433 0.81403 0.74602 0.56838 0.89980 0.93406 0.80073 0.11046 0.23690 0.25801 1.17436 0.81410 0.74812 0.55018 0.92160 0.90996 0.78957 0.17514 0.08509 0.25820 1.17449 0.81401 0.77775 0.30797 0.83618 0.87747 0.81060 -0.07713 -0.05933 0.19222 1.17428 0.81438 0.72736 0.67788 0.90575 0.91981 0.86958 0.20476 0.23421 0.14662 1.17442 0.81411 0.75456 0.52746 0.91074 0.93211 0.75849 -0.03904 0.14194 0.24004 1.17431 0.81416 0.74491 0.53767 0.93282 0.89354 0.81237 0.12309 0.06162 0.28559 1.17435 0.81432 0.74812 0.68555 0.72878 0.94924 0.95668 0.08516 0.20963 0.18560 0.51410 0.27633 0.51341 0.27944 0.51204 0.23409 0.51613 0.25265 0.51091 0.26701 0.51142 0.27365 0.51053 0.26507 0.51655 0.26458 0.51585 0.24401 0.51178 0.26839 0.51183 0.26865 0.51324 0.24390 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 C C C C C C C C C H H H H H H H H H H H H -0.275062 0.528006 -0.527080 -0.542713 -0.426330 0.345761 -0.674640 -0.214835 -0.380078 -0.537435 0.209569 0.207153 0.253867 0.231216 0.222072 0.214928 0.224400 0.218867 0.240132 0.219827 0.219515 0.242859 0.00000 3.45121458e-01 3.25381129e-01 -1.26876646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8772 0.8270 -0.3225 1.2480 -47.1624 -58.7570 -63.9911 1.9549 -2.1550 -0.9270 9.4744 -2.1201 -7.3543 1.9549 -2.1550 -0.9270 46.3762 9.1373 3.0937 -1.4557 0.6251 -0.5800 3.6224 -2.8108 -0.1997 0.7788 -1620.2678 -485.2613 -148.8526 -39.5195 -24.3290 -9.1609 -6.5390 -6.7243 4.0881 -377.5195 -331.4661 -117.6431 1.5217 -5.7136 -3.5393 0 -424.7978566 4.202E-9 2.262E-5 7.0440014,-1.5762713,-5.4677301,1.4534318,-1.6021666,-0.6892092 C01 [X(C9H12O1)] 0.3451215 0.3253811 -0.1268766 @ 0.000065836 0.000018229 0.000012593 0.000011201 0.000024644 0.000007725 -0.000021960 -0.000019477 -0.000003078 -0.000000407 -0.000007916 0.000004361 0.000008466 -0.000008015 -0.000004149 -0.000019234 -0.000018096 -0.000026907 0.000000258 0.000003818 0.000000978 0.000017369 -0.000036590 0.000010916 -0.000025101 0.000079252 -0.000004977 -0.000080418 -0.000084137 0.000013229 0.000005439 -0.000000985 -0.000005662 0.000002868 0.000005047 -0.000001533 0.000006128 -0.000001930 -0.000004488 0.000001602 0.000001732 0.000001911 -0.000000017 0.000005742 -0.000001147 -0.000002434 0.000001849 -0.000000568 0.000002807 0.000004295 -0.000003655 -0.000003212 0.000004230 0.000006312 0.000011815 -0.000028363 0.000009333 0.000015288 0.000022404 0.000000947 0.000011069 0.000028509 -0.000008261 -0.000007364 0.000005757 -0.000003879 124.09570000000001 AuxInfo=1/0/N:7,10,3,8,5,9,4,2,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3;s5;s6s8;s1;s3;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066353 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,10,3,8,5,9,4,2,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3;s5;s6s8;s1;s3;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20539.inp" -scrdir="/scratch/" chk=000066353-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 000066353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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| 0.000088 0.000024 0.010932 0.004183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.020192e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 496.9080183174 124 288 124 37 37 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 0 124.09570000000001 AuxInfo=1/0/N:7,10,3,8,5,9,4,2,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3;s5;s6s8;s1;s3;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.696789 0.000000 4.928919 1.523064 0.000000 2.382389 1.411711 2.549723 0.000000 4.224315 1.422596 2.559135 2.439443 0.000000 1.406542 2.459024 3.856113 1.417074 2.821479 0.000000 5.660897 2.554304 1.552643 3.429937 3.358303 4.656302 0.000000 3.758381 2.456364 3.853658 2.813616 1.409471 2.435502 4.596056 0.000000 2.497685 2.857013 4.379658 2.459488 2.459053 1.416259 5.149004 1.415362 0.000000 1.463766 4.910114 6.260250 3.723002 5.130937 2.453261 6.970612 4.299303 2.885432 0.000000 4.916447 2.165897 1.106519 2.679816 3.428261 4.080436 2.180500 4.597847 4.876720 6.330840 0.000000 5.745538 2.164191 1.107158 3.388626 2.721439 4.579020 2.179718 4.101608 4.876506 7.010480 1.777644 0.000000 2.550961 2.187601 2.776019 1.095705 3.443650 2.163262 3.553573 3.908935 3.438311 4.011703 2.487903 3.728901 0.000000 5.320528 2.183651 2.763503 3.433792 1.096509 3.917966 3.402928 2.176647 3.449862 6.205137 3.764671 2.539415 4.354922 0.000000 6.015312 2.818213 2.203607 3.864752 3.148396 4.884936 1.105126 4.333742 5.091322 7.199310 3.105398 2.544893 4.238196 2.972307 0.000000 6.627184 3.512908 2.204478 4.379671 4.322529 5.677307 1.105681 5.625532 6.216595 7.981078 2.520865 2.516640 4.347532 4.215828 1.790773 0.000000 5.231354 2.822543 2.202270 3.262836 3.781901 4.424531 1.104975 4.812690 5.097201 6.542598 2.541431 3.103992 3.199711 4.075193 1.784093 1.791288 0.000000 4.658840 3.448637 4.731638 3.909800 2.174216 3.427385 5.391764 1.096195 2.171103 4.957149 5.555000 4.814684 5.005081 2.504852 4.958410 6.387759 5.687420 0.000000 2.792938 3.950983 5.473597 3.459095 3.445085 2.195864 6.204258 2.177495 1.094066 2.586609 5.953434 5.948360 4.348758 4.345345 6.091362 7.283236 6.102354 2.492859 0.000000 2.133715 5.140705 6.546964 4.090851 5.183358 2.777125 7.432635 4.225206 2.872688 1.107734 6.642436 7.159196 4.507199 6.211153 7.627730 8.442908 7.148485 4.750307 2.383342 0.000000 2.133940 5.147306 6.543262 4.097127 5.188225 2.778332 7.068935 4.226409 2.870229 1.107769 6.764571 7.305940 4.516708 6.218502 7.151685 8.125314 6.602196 4.751875 2.375997 1.808908 0.000000 2.048194 5.729807 6.974651 4.430297 6.109620 3.330885 7.651858 5.365602 3.958682 1.100075 6.908868 7.784924 4.476952 7.197932 7.976140 8.614064 7.125883 6.053744 3.680376 1.804782 1.804731 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:7,10,3,8,5,9,4,2,6,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s1s4;s3;s5;s6s8;s1;s3;s3;s4;s5;s7;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.6865260 0.7654244 0.6309778 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= 3409 LenP2D= 12090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.33D-04 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.610540694312 -424.672883184219 -0.062342489906 -424.783000887677 -0.110117703458 -424.787551275271 -0.004550387595 -424.797448459220 -0.009897183948 -424.797774541899 -0.000326082679 -424.797781238231 -0.000006696332 -424.797785810878 -0.000004572647 -424.797858081813 -0.000072270935 -424.797858144293 -0.000000062480 -424.797858219800 -0.000000075508 -424.797858271610 -0.000000051809 -424.797858277580 -0.000000005970 -424.797858277657 -0.000000000077 -424.797858277676 -0.000000000019 -424.797858277677 -0.000000000002 -424.797858278 16 4.225712422386e+02 -1.982128839467e+03 6.378517206331e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31098472. 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=31096096. 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= 4.67D-15 1.45D-09 XBig12= 2.24D+02 7.57D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 5.72D+01 1.60D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 2.36D-01 5.15D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 6.61D-05 1.27D-03. 33 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 5.58D-09 6.81D-06. 4 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 2.02D-13 5.02D-08. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 1.40D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.820 2.243 101.896 -4.930 3.863 59.192 228.206 11.893 204.974 -14.841 13.313 89.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT608.900S 2017-05-30T23:26:09.000+02:00 -18.78685 -9.95792 -9.94753 -9.90834 -9.90266 -9.89959 -9.89482 -9.89296 -9.89198 -9.88151 -0.96185 -0.77092 -0.70624 -0.67971 -0.64773 -0.62550 -0.56556 -0.53707 -0.51128 -0.46556 -0.42827 -0.42648 -0.40841 -0.39207 -0.38611 -0.37034 -0.35994 -0.34707 -0.32865 -0.31822 -0.31630 -0.29164 -0.29018 -0.27242 -0.26631 -0.21344 -0.18678 -0.03056 -0.01957 0.04808 0.09348 0.09697 0.10269 0.10807 0.11345 0.13795 0.15297 0.15479 0.15891 0.17102 0.17570 0.17748 0.18166 0.18823 0.20156 0.20944 0.23072 0.23412 0.23508 0.25446 0.27432 0.27839 0.28847 0.29986 0.30351 0.31097 0.33357 0.34429 0.36284 0.37467 0.37832 0.38156 0.40907 0.41240 0.41929 0.42257 0.43579 0.44297 0.46274 0.49788 0.50404 0.51422 0.53813 0.56799 0.63053 0.63966 0.65247 0.65804 0.73013 0.76860 0.78742 0.79484 0.85987 0.88542 0.92731 0.93515 0.96932 0.98572 1.03008 1.04644 1.05269 1.07680 1.08369 1.08859 1.09808 1.12443 1.12800 1.13656 1.20219 1.26036 1.34153 1.35639 1.48015 1.78298 22.30252 22.51549 22.53550 22.55610 22.60109 22.65411 22.66650 22.70780 22.78897 41.56216 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 C C C C C C C C C H H H H H H H H H H H H -0.275066 0.528005 -0.527084 -0.542718 -0.426329 0.345767 -0.674649 -0.214838 -0.380081 -0.537443 0.209572 0.207157 0.253873 0.231216 0.222077 0.214930 0.224402 0.218869 0.240134 0.219828 0.219517 0.242860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.275066 0.528005 -0.110356 -0.288846 -0.195112 0.345767 -0.013239 0.004031 -0.139947 0.144763 0.00000 -3.46460657e-01 3.25928799e-01 1.21641109e-01 1.36819621e+02 2.24266288e+00 1.01896288e+02 -4.92966724e+00 3.86298032e+00 5.91915097e+01 -0.0005 0.0003 0.0005 6.9037 10.3706 17.7879 37.4026 83.9670 140.6188 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 37.0666 83.9594 140.6092 193.3177 203.6410 240.8176 265.9482 305.3563 329.8787 440.4456 456.6949 510.3694 553.0079 618.1458 698.8733 709.1286 782.6395 789.3805 855.6664 873.5147 892.2604 963.5245 971.3161 983.8003 1008.5053 1056.6908 1064.9632 1099.8715 1112.3875 1145.3744 1164.2803 1185.4052 1240.4401 1253.1779 1300.6327 1312.8235 1389.4304 1389.6955 1432.2524 1449.0190 1466.9128 1471.5560 1472.4720 1475.9407 1479.7473 1490.0565 1588.9917 1621.3057 2957.2012 2979.1747 2987.2754 3038.5985 3043.5570 3077.4944 3084.1553 3120.4781 3122.3645 3141.0120 3145.1367 3165.5914 2.4797 3.0804 3.2620 1.5992 1.7944 1.6276 1.6397 3.3442 2.3056 3.7488 3.1788 4.1921 4.6517 4.0695 2.3162 3.4928 1.4586 1.2320 3.7221 1.3923 1.5126 1.3270 2.8801 4.8810 2.8317 1.8202 1.8232 1.5044 1.2603 1.5213 1.4009 1.2268 1.3522 2.6923 1.2776 1.5646 1.9407 2.2566 1.3247 2.1361 1.0505 1.2790 1.0780 1.0952 1.6300 1.1100 6.1446 6.6807 1.0330 1.0350 1.0599 1.1017 1.1038 1.1000 1.1012 1.0865 1.0990 1.0929 1.0923 1.0961 0.0020 0.0128 0.0380 0.0352 0.0438 0.0556 0.0683 0.1837 0.1478 0.4285 0.3906 0.6434 0.8382 0.9162 0.6665 1.0348 0.5264 0.4523 1.6056 0.6259 0.7095 0.7258 1.6010 2.7834 1.6969 1.1975 1.2183 1.0722 0.9189 1.1759 1.1188 1.0157 1.2259 2.4911 1.2734 1.5888 2.2074 2.5676 1.6011 2.6425 1.3318 1.6319 1.3770 1.4056 2.1028 1.4520 9.1409 10.3467 5.3223 5.4121 5.5727 5.9930 6.0241 6.1382 6.1717 6.2331 6.3126 6.3529 6.3659 6.4714 0.1068 8.2525 0.0180 1.6826 0.5690 2.0644 0.6966 0.1989 0.5073 1.2456 5.5881 0.6343 9.1042 0.3267 24.6927 13.4498 39.3902 12.0112 10.1076 1.1945 23.0275 0.4835 21.4689 0.3947 44.0206 27.1787 4.8363 4.6160 0.2535 20.2196 46.0975 4.5038 3.9875 102.8378 1.0974 5.7755 9.1614 7.3463 25.5847 30.3035 12.8022 8.0517 23.1486 11.9847 34.0301 13.4690 55.8007 84.5764 68.4533 40.6840 35.3040 8.8819 52.0893 58.4385 41.8216 5.8415 27.2784 28.6123 3.7375 14.8664 8 6 6 6 6 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