Gaussian 09 GINC-KIMIK2125 CBGUSER 000075956 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.05696099999994 0 1 AuxInfo=1/0/N:9,12,13,8,10,11,6,7,5,3,4,2,1/E:(2,3)(5,6)(10,11)/CRV:9.1,13.4/rA:32P4OOOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s6;s8;s3;s4;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30408.inp" -scrdir="/scratch/" chk=000075956.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 000075956 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 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 3 4 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 7 10 11 7 8 14 15 16 17 9 18 19 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 1.6206 1.6203 1.6201 1.5025 1.4174 1.4174 1.4174 1.522 1.526 1.0972 1.0973 1.0944 1.0944 1.5202 1.0962 1.0962 1.0947 1.0948 1.0946 1.5137 1.0945 1.0941 1.5138 1.0942 1.0945 1.0937 1.0949 1.095 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 1 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 8 8 8 20 20 21 3 3 3 12 12 23 4 4 4 13 13 25 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 7 10 11 8 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 104.4486 104.4484 114.4088 102.9538 114.6153 114.6192 120.1511 118.4474 118.4398 111.6695 109.4009 109.2101 110.2952 110.2422 105.8495 108.8542 109.5149 109.4432 110.2586 110.282 108.4739 111.4991 109.8471 109.8865 109.2413 109.0453 107.2189 111.0117 110.993 110.2635 108.3103 108.069 108.0869 109.0105 109.1296 109.6762 110.1436 110.175 108.6897 109.0103 109.6694 109.134 110.1716 110.1414 108.6979 110.9301 110.5814 110.6346 108.8406 108.8428 106.899 110.9388 110.6355 110.5798 108.8431 108.8331 106.8978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 7 7 7 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 10 10 10 11 11 11 6 16 17 12 23 24 13 25 26 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -53.8904 53.8939 -179.9959 -65.979 -174.863 59.997 65.9824 174.8665 -59.996 -179.9995 -59.3879 59.4037 -179.9956 -59.662 59.3004 -179.9994 -59.3038 59.6671 -179.3534 60.4939 -59.2743 58.2599 -61.8928 178.3389 -57.1656 -177.3183 62.9134 178.2338 -60.5189 57.2069 -59.8935 61.3539 179.0796 56.6407 177.8881 -64.3861 -60.3472 60.1738 179.9185 178.0535 -61.4255 58.3191 61.1692 -178.3098 -58.5651 179.7792 -59.3609 58.8808 60.0717 -179.0683 -60.8266 -59.8231 61.0368 179.2785 -179.787 -58.8819 59.3579 59.8259 -179.269 -61.0292 -60.0756 60.8295 179.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 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= 7260 NPrTT= 35309 LenC2= 6638 LenP2D= 20847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.94D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00422 0.00473 0.00498 0.00582 0.00584 0.01422 0.01462 0.01462 0.03129 0.03141 0.03635 0.03674 0.04905 0.04918 0.05538 0.05564 0.05569 0.05614 0.05646 0.05654 0.05694 0.05696 0.05728 0.05754 0.05827 0.05829 0.08256 0.08329 0.11034 0.11201 0.11253 0.12131 0.12186 0.12694 0.13268 0.13493 0.13508 0.13526 0.14008 0.15685 0.15993 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16071 0.16436 0.20795 0.21181 0.21895 0.21938 0.22046 0.22191 0.22373 0.24999 0.25106 0.29883 0.30200 0.30567 0.30973 0.31412 0.33985 0.34019 0.34104 0.34121 0.34237 0.34241 0.34245 0.34251 0.34271 0.34279 0.34290 0.34297 0.34299 0.34310 0.34329 0.34343 0.34395 0.34473 0.35625 0.38075 0.42412 0.42856 0.43541 0.47443 0.47510 0.75213 RFO step: Lambda=-7.20290048D-07. 1 2 3 0.00243142 0.00000342 0.00000000 0.00000190 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.26361 3.26520 3.26519 2.99663 2.82643 2.83112 2.83118 2.88908 2.92475 2.09134 2.09140 2.09194 2.09182 2.91768 2.09586 2.09580 2.09012 2.09011 2.08862 2.88116 2.08899 2.09207 2.88118 2.09209 2.08895 2.08984 2.08483 2.08429 2.08985 2.08430 2.08482 1.83521 1.83354 1.95852 1.69901 2.05234 2.05256 2.08689 2.04896 2.04858 1.95380 1.90202 1.90123 1.91924 1.91885 1.86650 1.85223 1.90330 1.90220 1.95173 1.95112 1.90180 1.95909 1.91251 1.91205 1.91012 1.91026 1.85700 1.93750 1.93756 1.94282 1.87887 1.88225 1.88223 1.84579 1.90075 1.90642 1.95895 1.95225 1.89814 1.84582 1.90690 1.90057 1.95223 1.95871 1.89809 1.91648 1.93437 1.92969 1.89402 1.89507 1.89332 1.91642 1.92965 1.93444 1.89499 1.89408 1.89337 -0.88714 0.89523 -3.13803 -1.74231 2.65886 0.45144 1.73456 -2.66522 -0.45795 -3.12277 -1.01763 1.05659 -3.07143 -0.96277 1.10801 3.08357 -1.09562 0.97527 -3.13410 1.07558 -1.06225 1.02226 -1.05124 3.09410 -1.00831 -3.08181 1.06354 -3.14019 -1.01411 1.01706 -1.02327 1.10281 3.13398 1.02735 -3.12976 -1.09859 -1.04349 1.04572 -3.14047 3.11226 -1.08172 1.01527 1.08347 -3.11051 -1.01352 3.13834 -1.05248 1.04763 1.06795 -3.12288 -1.02276 -1.07125 1.02112 3.12123 -3.13685 -1.04630 1.05389 1.07215 -3.12049 -1.02029 -1.06679 1.02376 3.12396 0.00025 0.00023 0.00024 -0.00010 0.00005 -0.00025 -0.00026 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 -0.00006 0.00010 0.00001 0.00000 -0.00001 -0.00014 0.00005 0.00003 -0.00007 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00003 -0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00050 0.00067 0.00066 -0.00001 0.00021 -0.00024 -0.00026 -0.00005 -0.00021 -0.00003 -0.00004 -0.00007 -0.00008 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 0.00003 0.00002 -0.00009 0.00000 -0.00008 0.00002 -0.00014 -0.00003 0.00001 -0.00015 0.00002 -0.00001 -0.00048 -0.00049 0.00014 0.00019 0.00029 0.00022 -0.00086 0.00030 0.00025 -0.00021 0.00007 0.00016 -0.00001 0.00001 -0.00002 0.00052 0.00005 -0.00006 -0.00025 -0.00015 -0.00008 0.00004 -0.00006 -0.00004 0.00003 0.00000 0.00004 0.00004 0.00002 -0.00009 0.00006 -0.00002 -0.00002 -0.00008 0.00036 0.00012 -0.00029 -0.00017 0.00009 -0.00006 0.00015 0.00028 -0.00018 -0.00022 0.00004 0.00004 -0.00008 0.00010 0.00005 0.00011 -0.00022 0.00006 0.00010 -0.00010 0.00007 0.00007 -0.00021 -0.00002 -0.00014 -0.00013 0.00030 0.00086 0.00028 -0.00061 -0.00116 -0.00053 -0.00013 -0.00011 -0.00022 0.00091 0.00071 0.00109 -0.00098 -0.00115 -0.00084 -0.00047 -0.00071 -0.00031 -0.00038 -0.00062 -0.00021 -0.00049 -0.00072 -0.00032 0.00041 0.00042 0.00041 0.00036 0.00037 0.00036 0.00033 0.00035 0.00034 -0.00015 -0.00003 -0.00010 -0.00012 0.00001 -0.00006 -0.00018 -0.00006 -0.00012 -0.00016 -0.00012 -0.00038 -0.00039 -0.00035 -0.00061 -0.00016 -0.00012 -0.00038 0.00036 0.00055 0.00030 0.00031 0.00050 0.00025 0.00054 0.00074 0.00048 0.00036 0.00022 0.00025 -0.00004 -0.00003 -0.00064 -0.00064 -0.00002 0.00021 0.00005 0.00003 0.00006 0.00007 0.00004 0.00005 0.00005 0.00004 0.00004 0.00006 0.00017 0.00006 0.00011 0.00017 0.00012 0.00007 0.00010 0.00006 -0.00001 0.00010 -0.00002 0.00005 -0.00007 0.00001 0.00059 -0.00048 -0.00006 -0.00011 -0.00001 0.00014 0.00009 -0.00029 0.00008 0.00014 0.00007 0.00006 -0.00004 -0.00016 -0.00003 0.00007 0.00002 0.00008 0.00002 0.00014 0.00004 0.00005 -0.00008 -0.00010 -0.00007 -0.00003 -0.00003 0.00006 -0.00002 0.00001 0.00001 0.00025 -0.00008 0.00003 0.00004 -0.00018 -0.00005 0.00025 -0.00006 0.00000 -0.00018 0.00006 -0.00006 0.00007 0.00003 -0.00013 0.00003 -0.00003 0.00003 0.00008 -0.00014 0.00005 -0.00003 0.00001 0.00003 0.00014 -0.00039 -0.00013 -0.00080 -0.00064 -0.00011 0.00010 -0.00012 -0.00062 -0.00014 -0.00022 -0.00018 0.00205 0.00220 0.00211 -0.00202 -0.00212 -0.00223 -0.00054 -0.00042 -0.00051 -0.00049 -0.00036 -0.00046 -0.00056 -0.00044 -0.00053 0.00009 0.00012 0.00009 0.00004 0.00006 0.00003 0.00007 0.00009 0.00006 0.00007 0.00001 0.00004 -0.00002 -0.00008 -0.00005 0.00016 0.00010 0.00013 -0.00039 -0.00029 -0.00032 -0.00048 -0.00037 -0.00040 -0.00031 -0.00020 -0.00023 0.00030 0.00023 0.00021 0.00032 0.00024 0.00022 0.00049 0.00042 0.00040 0.00085 0.00089 0.00091 -0.00005 0.00018 -0.00087 -0.00090 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00020 0.00008 0.00002 0.00017 0.00004 0.00009 -0.00005 0.00003 0.00000 -0.00005 0.00000 0.00004 -0.00055 -0.00048 0.00072 -0.00029 0.00023 0.00011 -0.00087 0.00044 0.00033 -0.00050 0.00015 0.00030 0.00006 0.00007 -0.00006 0.00036 0.00002 0.00001 -0.00023 -0.00007 -0.00007 0.00018 -0.00002 0.00001 -0.00005 -0.00010 -0.00003 0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00018 0.00027 0.00015 -0.00024 -0.00036 0.00004 0.00019 0.00009 0.00029 -0.00036 -0.00016 -0.00002 0.00011 -0.00005 -0.00003 0.00009 0.00008 -0.00019 0.00014 -0.00003 -0.00005 0.00004 0.00008 -0.00018 0.00012 -0.00053 -0.00026 -0.00050 0.00022 0.00017 -0.00050 -0.00128 -0.00115 -0.00027 -0.00033 -0.00040 0.00296 0.00292 0.00320 -0.00300 -0.00327 -0.00307 -0.00102 -0.00113 -0.00082 -0.00087 -0.00098 -0.00067 -0.00104 -0.00116 -0.00085 0.00050 0.00054 0.00050 0.00040 0.00043 0.00039 0.00040 0.00044 0.00040 -0.00008 -0.00002 -0.00005 -0.00013 -0.00008 -0.00011 -0.00002 0.00004 0.00001 -0.00056 -0.00041 -0.00070 -0.00086 -0.00072 -0.00101 -0.00047 -0.00032 -0.00061 0.00065 0.00078 0.00050 0.00062 0.00075 0.00047 0.00103 0.00115 0.00088 3.26446 3.26609 3.26610 2.99658 2.82661 2.83025 2.83028 2.88902 2.92475 2.09135 2.09139 2.09193 2.09180 2.91765 2.09584 2.09579 2.09009 2.09008 2.08862 2.88136 2.08907 2.09209 2.88135 2.09213 2.08904 2.08980 2.08487 2.08429 2.08980 2.08430 2.08486 1.83466 1.83307 1.95924 1.69872 2.05257 2.05267 2.08603 2.04940 2.04891 1.95330 1.90217 1.90153 1.91930 1.91892 1.86644 1.85259 1.90331 1.90221 1.95150 1.95105 1.90173 1.95927 1.91249 1.91206 1.91007 1.91016 1.85697 1.93751 1.93755 1.94280 1.87892 1.88224 1.88222 1.84596 1.90103 1.90657 1.95871 1.95189 1.89817 1.84601 1.90699 1.90086 1.95187 1.95855 1.89807 1.91659 1.93432 1.92967 1.89410 1.89514 1.89313 1.91656 1.92962 1.93439 1.89504 1.89416 1.89319 -0.88702 0.89470 -3.13828 -1.74281 2.65908 0.45161 1.73406 -2.66649 -0.45909 -3.12304 -1.01797 1.05619 -3.06848 -0.95985 1.11121 3.08057 -1.09889 0.97220 -3.13512 1.07445 -1.06308 1.02139 -1.05222 3.09343 -1.00935 -3.08297 1.06269 -3.13969 -1.01357 1.01756 -1.02288 1.10324 3.13437 1.02775 -3.12932 -1.09819 -1.04357 1.04570 -3.14053 3.11212 -1.08179 1.01517 1.08345 -3.11047 -1.01351 3.13778 -1.05290 1.04693 1.06708 -3.12360 -1.02377 -1.07171 1.02079 3.12062 -3.13620 -1.04553 1.05439 1.07277 -3.11974 -1.01982 -1.06576 1.02492 3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000051 0.006982 0.002431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.764500e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 3 4 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 7 10 11 7 8 14 15 16 17 9 18 19 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 1.727 1.7279 1.7279 1.5857 1.4957 1.4982 1.4982 1.5288 1.5477 1.1067 1.1067 1.107 1.1069 1.544 1.1091 1.1091 1.106 1.106 1.1052 1.5246 1.1054 1.1071 1.5247 1.1071 1.1054 1.1059 1.1032 1.103 1.1059 1.103 1.1032 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 1 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 8 8 8 20 20 21 3 3 3 12 12 23 4 4 4 13 13 25 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 7 10 11 8 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 105.1497 105.0542 112.2147 97.3462 117.5902 117.6028 119.5702 117.3966 117.3749 111.9446 108.9775 108.9324 109.9645 109.942 106.9424 106.1251 109.0509 108.9881 111.8257 111.7912 108.965 112.2478 109.5787 109.5526 109.442 109.4498 106.3982 111.0108 111.0138 111.3156 107.6513 107.8449 107.8437 105.7558 108.9051 109.2299 112.2397 111.8556 108.7554 105.7579 109.257 108.8947 111.8547 112.2256 108.7526 109.8063 110.8314 110.5633 108.5193 108.5793 108.4792 109.8026 110.5608 110.8355 108.5751 108.5228 108.4821 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 7 7 7 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 10 10 10 11 11 11 6 16 17 12 23 24 13 25 26 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -50.8293 51.2929 -179.7957 -99.827 152.3415 25.8655 99.383 -152.7057 -26.2385 -178.9214 -58.3061 60.5382 -175.9801 -55.1626 63.4842 176.6755 -62.7742 55.8789 -179.5707 61.6264 -60.8627 58.571 -60.2319 177.279 -57.7717 -176.5747 60.9363 -179.9197 -58.1043 58.2733 -58.6291 63.1862 179.5639 58.8626 -179.322 -62.9444 -59.7875 59.9154 -179.9358 178.3193 -61.9778 58.1709 62.0782 -178.2189 -58.0702 179.8137 -60.3028 60.025 61.1887 -178.9277 -58.6 -61.3778 58.5057 178.8335 -179.7283 -59.9488 60.3836 61.4296 -178.7909 -58.4585 -61.1223 58.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.05696099999994 AuxInfo=1/0/N:9,12,13,8,10,11,6,7,5,3,4,2,1/E:(2,3)(5,6)(10,11)/CRV:9.1,13.4/rA:32P4OOOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s6;s8;s3;s4;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620649 0.000000 1.620279 2.561678 0.000000 1.620125 2.561553 2.535153 0.000000 1.502523 2.626143 2.628866 2.628792 0.000000 3.935993 2.391671 4.415307 4.415240 5.003781 0.000000 2.635009 1.417434 3.031160 3.031110 3.930837 1.522039 0.000000 5.152436 3.752906 5.367847 5.375378 6.373982 1.525961 2.521980 0.000000 6.433604 4.909270 6.731297 6.753648 7.516201 2.517943 3.872680 1.520234 0.000000 2.611926 3.116531 1.417370 3.877343 3.201624 4.698415 3.606353 5.656260 6.865648 0.000000 2.611728 3.116330 3.877370 1.417417 3.201444 4.698325 3.606317 5.670794 6.910037 5.137713 0.000000 3.917957 4.445907 2.387081 4.885291 4.581102 5.684194 4.607349 6.353304 7.578819 1.513749 6.253849 0.000000 3.917850 4.445726 4.885397 2.387176 4.581048 5.684028 4.607272 6.371252 7.634778 6.253914 1.513823 7.166513 0.000000 4.182291 2.628084 5.004800 4.537015 5.068781 1.097248 2.151758 2.166572 2.769341 5.403749 4.489434 6.533929 5.483993 0.000000 4.172476 2.616624 4.533448 4.996586 5.055387 1.097313 2.149365 2.165950 2.743050 4.487447 5.392791 5.486745 6.525411 1.750919 0.000000 2.881026 2.059901 3.391801 2.646315 4.249672 2.160514 1.094391 2.775692 4.192332 4.282592 3.036236 5.188941 3.768388 2.501262 3.061052 0.000000 2.880031 2.059011 2.645267 3.391356 4.248502 2.160808 1.094388 2.766373 4.167803 3.034910 4.282364 3.767499 5.189034 3.063169 2.505496 1.776065 0.000000 5.320000 4.068938 5.616356 5.206174 6.614006 2.160129 2.771421 1.096233 2.147380 6.142978 5.361021 6.818111 5.825585 2.509482 3.071362 2.574533 3.121612 0.000000 5.288418 4.046095 5.165476 5.584650 6.586063 2.160608 2.745862 1.096205 2.144850 5.321746 6.119965 5.781978 6.794807 3.072294 2.529140 3.095901 2.536512 1.764894 0.000000 6.611597 5.058006 6.827444 7.174476 7.588221 2.781216 4.183880 2.168604 1.094680 6.738790 7.433657 7.435925 8.308321 3.135084 2.553604 4.741146 4.367985 3.066049 2.500336 0.000000 6.637393 5.076075 7.177505 6.883366 7.612424 2.779595 4.201145 2.168425 1.094752 7.408621 6.819572 8.272864 7.533129 2.580077 3.092132 4.417543 4.734679 2.504720 3.064175 1.774765 0.000000 7.294699 5.835779 7.473413 7.496742 8.460312 3.468485 4.674550 2.159110 1.094553 7.624857 7.671189 8.189183 8.249198 3.770189 3.751644 4.865992 4.841725 2.473762 2.472334 1.771901 1.772160 0.000000 2.846456 3.549292 2.055142 4.258070 2.878790 5.378118 4.353142 6.489840 7.624982 1.094497 5.420578 2.151853 6.629163 5.953286 5.072505 5.043812 3.960903 7.007259 6.248444 7.434099 8.086037 8.455564 0.000000 2.851920 2.741982 2.061589 4.206284 3.537439 3.921419 3.101930 4.884986 5.974276 1.094059 5.332902 2.151920 6.529292 4.683219 3.548307 3.981743 2.536259 5.513860 4.560588 5.752839 6.538692 6.761114 1.778291 0.000000 2.851685 2.741622 4.206255 2.061632 3.537262 3.921145 3.101740 4.902189 6.026704 5.332827 1.094174 6.529179 2.152029 3.549048 4.671291 2.537538 3.981499 4.595335 5.497568 6.576998 5.839754 6.814837 5.678956 5.302428 0.000000 2.846363 3.549230 4.258157 2.055242 2.878684 5.378146 4.353212 6.503463 7.667778 5.420670 1.094504 6.629146 2.151897 5.077829 5.939944 3.962406 5.043428 6.284697 6.985426 8.110669 7.512421 8.500284 5.485949 5.679125 1.778480 0.000000 4.755992 5.127176 3.342988 5.874148 5.258252 6.198427 5.312317 6.847955 7.937003 2.161099 7.207704 1.093666 8.194360 7.077040 5.824421 6.019046 4.458797 7.438031 6.221205 7.650479 8.675174 8.540660 2.501307 2.499979 7.419306 7.532745 0.000000 4.197968 4.526285 2.649085 4.927839 5.148189 5.396692 4.346618 5.823206 7.082327 2.157677 6.296592 1.094915 7.071632 6.334484 5.310289 4.838405 3.363626 6.226352 5.134908 7.013346 7.853716 7.578432 3.064478 2.503177 6.509905 6.837729 1.779988 0.000000 4.196029 5.052093 2.646210 4.974103 4.725982 6.521992 5.304241 7.209834 8.507424 2.158436 6.372547 1.095036 7.165653 7.314589 6.418884 5.737066 4.525731 7.568720 6.665285 8.433412 9.169486 9.107736 2.502437 3.064963 6.818881 6.682029 1.780111 1.759258 0.000000 4.755913 5.127010 5.874251 3.343096 5.258261 6.198240 5.312229 6.869315 8.005567 7.207780 2.161230 8.194346 1.093609 5.820792 7.067232 4.459710 6.019153 6.261714 7.420263 8.727407 7.761724 8.614482 7.532787 7.419442 2.500172 2.501470 9.202715 8.114495 8.219750 0.000000 4.195971 5.051943 4.974235 2.646291 4.726016 6.521805 5.304137 7.225208 8.556066 6.372652 2.158462 7.165665 1.094969 6.417343 7.306434 4.526494 5.737026 6.710520 7.540726 9.194160 8.524192 9.160378 6.682129 6.818997 3.065037 2.502473 8.219785 7.124090 6.997495 1.780014 0.000000 4.197871 4.526054 4.927926 2.649187 5.148179 5.396392 4.346428 5.841650 7.139052 6.296611 2.157828 7.071605 1.095055 5.304029 6.328890 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3.340839 5.045372 4.132603 6.141204 7.262872 5.691875 1.107088 6.850280 2.192461 4.648640 5.685718 3.633778 4.910876 5.861902 6.713793 7.762550 7.035375 8.098904 5.667040 6.013293 0.000000 2.945125 4.170989 4.129277 2.130535 2.881822 6.227224 5.044672 7.378965 8.631122 5.119921 1.105426 6.208810 2.195803 6.043035 6.723743 4.668460 5.538056 7.175549 7.757884 9.040528 8.543974 9.472457 4.812986 5.677797 1.798465 0.000000 4.897974 5.701498 3.388287 5.895162 5.289315 7.155250 6.050652 7.931597 9.177673 2.165683 7.158759 1.105897 8.011187 7.946162 6.885772 6.597071 5.255865 8.373706 7.378384 9.008687 9.845078 9.827714 2.544682 2.541085 7.771064 7.047164 0.000000 4.329749 4.828884 2.658775 5.106012 5.231247 5.897818 4.780327 6.454850 7.763937 2.176702 6.537553 1.103246 7.251377 6.790093 5.772338 5.261081 3.837940 6.825302 5.817637 7.704934 8.495696 8.318412 3.110288 2.537077 7.104165 6.702623 1.793101 0.000000 4.278670 5.354345 2.652293 4.785610 4.942516 6.919498 5.578074 7.628893 9.038799 2.173101 6.040118 1.102959 6.647408 7.655301 6.931512 5.835796 4.835460 7.838795 7.137120 9.087837 9.651811 9.645180 2.538364 3.105762 6.814704 5.990782 1.793544 1.790265 0.000000 4.898066 5.690173 5.899567 3.388319 5.292930 7.104249 6.042849 7.895761 9.109867 7.162517 2.165647 8.010696 1.105899 6.793907 7.896446 5.244420 6.629713 7.344103 8.374669 9.777894 8.906624 9.771805 7.050185 7.778113 2.541367 2.543994 8.977864 8.305449 7.630909 0.000000 4.282567 5.348000 4.794219 2.651679 4.950921 6.882876 5.572040 7.601329 8.989685 6.048669 2.173082 6.650148 1.102964 6.855872 7.631933 4.807252 5.875721 7.096196 7.849656 9.613780 9.005968 9.603417 6.001136 6.825333 3.105747 2.538472 7.634666 6.936933 6.130943 1.793502 0.000000 4.327045 4.813413 5.108224 2.659586 5.231085 5.842220 4.768231 6.414527 7.693493 6.539335 2.176758 7.251896 1.103240 5.672574 6.741079 3.818376 5.293847 5.773464 6.826744 8.430362 7.598102 8.259983 6.703802 7.106977 2.536843 3.110195 8.306194 7.325956 6.936789 1.793137 1.790297 0.000000 0.6389965 0.3594891 0.2686060 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 35309 LenC2= 6507 LenP2D= 20156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.23D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -956.931881830050 -956.874710039686 0.057171790364 -957.268771887462 -0.394061847775 -955.719171269383 1.549600618079 -957.357575010362 -1.638403740979 -957.480605214720 -0.123030204358 -957.483407394100 -0.002802179379 -957.484059304955 -0.000651910855 -957.484085229543 -0.000025924589 -957.484138917341 -0.000053687798 -957.484139069850 -0.000000152509 -957.484139084022 -0.000000014172 -957.484139229412 -0.000000145390 -957.484139236189 -0.000000006776 -957.484139236570 -0.000000000381 -957.484139236599 -0.000000000029 -957.484139236609 -0.000000000010 -957.484139237 17 9.549324032931e+02 -4.321833633732e+03 1.374535770971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49631396e+00 2.11794595e-02 8.96870431e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010071543 -0.000223273 0.001707223 0.032012292 0.000602558 -0.040105835 -0.008295060 -0.002755787 0.054128962 -0.008413039 0.002635666 0.054171150 -0.046452029 -0.000646907 -0.069473909 -0.005082698 -0.000323000 -0.001268429 0.028418927 0.000616664 0.013783608 -0.001182474 -0.000032639 -0.001554345 0.005306346 0.000274789 0.001762570 0.000020449 -0.032994379 -0.009236333 -0.000853817 0.033017232 -0.009196867 -0.001633176 0.002957534 0.006790956 -0.001425093 -0.003060788 0.006847232 -0.000035558 0.005922771 -0.002959047 0.000109229 -0.005949549 -0.003017275 -0.000026727 0.006580890 0.007936072 0.000408150 -0.006618654 0.007875623 -0.001447225 0.005650366 0.005650282 -0.001768652 -0.005616919 0.005781546 0.001621387 -0.005267310 -0.004493736 0.001856995 0.005077840 -0.004652104 0.006822671 0.000017345 0.003234616 -0.003960279 -0.002066584 -0.008026441 0.008992751 -0.001822250 -0.005538465 0.008855462 0.002046504 -0.005541707 -0.004010109 0.001956939 -0.008009860 0.001107375 -0.005968039 -0.003168771 0.004994967 0.000062065 0.004271857 -0.005848419 -0.000289389 0.000642003 0.000940947 0.006027018 -0.003194198 -0.005899530 0.000119772 0.000661783 0.004937481 0.000069514 0.004191838 0.069473909 0.014615396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.523168294202 -957.523321405451 -0.000153111249 -957.523321196597 0.000000208854 -957.523322219031 -0.000001022434 -957.523436810939 -0.000114591908 -957.523436479672 0.000000331267 -957.523437048389 -0.000000568716 -957.523437131785 -0.000000083397 -957.523437156604 -0.000000024819 -957.523437157956 -0.000000001352 -957.523437158087 -0.000000000131 -957.523437158090 -0.000000000003 -957.523437158 12 9.533777975767e+02 -4.225454929134e+03 1.327901500147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.511319 -18.791372 -18.791339 -18.789440 -18.746141 -9.959368 -9.959364 -9.953088 -9.900164 -9.897250 -9.894954 -9.894918 -9.886145 -6.480459 -4.697056 -4.696442 -4.696285 -0.978452 -0.928466 -0.925955 -0.877399 -0.725092 -0.701601 -0.687013 -0.658733 -0.589803 -0.571374 -0.557838 -0.525651 -0.521988 -0.465505 -0.462379 -0.435025 -0.426105 -0.424007 -0.399274 -0.388376 -0.381647 -0.368740 -0.365942 -0.357160 -0.345966 -0.343677 -0.331138 -0.329015 -0.323574 -0.317608 -0.311161 -0.298983 -0.297978 -0.287731 -0.287006 -0.255390 -0.254538 -0.241845 -0.240293 -0.237441 -0.056342 0.020086 0.023882 0.048786 0.076094 0.081281 0.085040 0.086915 0.093868 0.108623 0.113469 0.117898 0.127282 0.136692 0.150469 0.151677 0.161977 0.164062 0.166386 0.167537 0.169200 0.174626 0.182257 0.182678 0.189404 0.189877 0.191578 0.193018 0.197425 0.235381 0.235860 0.255746 0.257953 0.266385 0.272293 0.272609 0.272965 0.277954 0.282250 0.289792 0.292996 0.298946 0.309260 0.312630 0.332045 0.337130 0.361180 0.366844 0.400755 0.417606 0.428458 0.449558 0.450574 0.466083 0.479186 0.494901 0.518136 0.557485 0.569491 0.651838 0.675471 0.701209 0.743142 0.767791 0.785069 0.810990 0.825079 0.843096 0.844192 0.863023 0.875308 0.887975 0.915023 0.932803 0.945917 0.962648 0.981089 0.988351 0.994087 1.020658 1.021563 1.049511 1.067872 1.071214 1.071512 1.078139 1.083261 1.095812 1.097067 1.103549 1.129763 1.141427 1.163691 1.175475 1.230424 1.254002 1.268185 1.387731 1.543407 1.556494 1.584564 1.805310 4.633561 4.724431 4.742324 6.237686 22.468361 22.481162 22.486425 22.572893 22.613917 22.614355 22.632525 22.656241 41.444672 41.457156 41.495819 41.573087 166.598160 106.133341 29.117630 29.117812 29.117418 29.118864 15.960646 15.960761 15.959320 15.959228 15.957340 15.956646 15.956645 15.957774 15.609318 14.674674 14.676438 14.674798 2.461627 2.638353 2.665792 2.849274 1.419266 1.577214 1.560012 1.544657 1.798329 1.549895 1.524105 1.265179 1.887152 1.735815 1.676989 0.955787 1.133160 0.997618 1.569270 1.033058 1.680917 1.543268 1.468573 1.289802 1.323628 1.355289 1.297620 1.195292 1.195172 1.657132 1.728186 1.243487 1.757646 2.031995 1.075307 2.158210 2.080547 2.264904 2.268358 2.322363 3.410290 2.594290 2.698183 2.294121 1.815657 2.008146 1.296405 1.234970 1.072250 1.269471 1.143827 1.209097 1.148811 1.453420 1.310857 1.508467 1.344841 1.107398 1.119182 1.078074 1.068701 0.820106 1.258606 1.241365 1.324237 1.191214 1.170973 1.279547 1.209203 1.610876 1.458645 1.533561 1.062579 1.539921 1.462475 1.412827 1.472527 1.191443 1.355548 1.271439 1.261102 1.139619 1.221103 1.847268 1.984577 2.081638 1.349165 2.087563 2.563932 2.494683 1.720786 2.184555 2.570790 2.365419 2.486885 2.189532 2.600284 2.295744 2.488421 2.406935 2.296977 2.584348 2.495050 2.746305 2.653640 2.766517 2.570200 2.838582 2.852714 3.060267 2.969983 2.908709 3.038650 3.008749 3.098167 2.865341 3.083420 3.096208 2.650060 2.636978 2.978151 2.648553 2.510359 2.565432 2.550853 2.574624 2.684526 2.661859 2.666552 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74229 1.22726 0.95466 1.02597 1.05592 0.21396 1.82952 1.82888 1.82955 0.16522 0.16549 0.16517 0.55601 0.54804 0.55900 0.26544 0.30294 0.15543 1.13247 0.85930 0.94096 0.96572 0.96278 1.31044 1.11551 0.28579 0.51193 0.41311 1.13247 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-1692.0628 -545.7837 -19.1058 9.2709 -15.2406 1.2341 -6.3125 1.4441 -826.6498 -702.6627 -386.0220 0.3746 7.5198 -6.4680 0 -957.5234372 6.593E-9 9.675E-5 1.1420495,9.6165314,-10.7585809,-0.0663579,-2.2923336,-0.0689334 C01 [X(C8H19O4P1)] 0.618914 0.0079251 0.9695428 @ -0.000296053 -0.000007851 -0.000390596 0.000236572 0.000004804 -0.000071794 -0.000032540 -0.000408965 0.000028002 -0.000084121 0.000407849 0.000041316 0.000010196 0.000004415 0.000110856 -0.000024961 -0.000005289 -0.000007919 0.000012734 0.000001743 0.000061891 -0.000020053 0.000004723 0.000004653 0.000003562 -0.000000214 -0.000000867 0.000080825 0.000302378 0.000100313 0.000096653 -0.000297963 0.000114263 -0.000035323 -0.000063801 -0.000011292 -0.000030641 0.000058071 -0.000015768 0.000004530 -0.000005523 -0.000013230 0.000011504 0.000007299 -0.000004085 0.000014332 -0.000001856 -0.000000150 0.000001699 0.000002522 -0.000004125 0.000001933 -0.000003371 -0.000002283 0.000007003 0.000000776 -0.000004971 -0.000001031 0.000003846 0.000003458 -0.000001788 -0.000003445 0.000004005 0.000000358 -0.000000395 -0.000002633 -0.000011947 -0.000014058 -0.000016498 0.000013378 -0.000026044 0.000020730 0.000017849 0.000026216 0.000018916 -0.000010282 0.000014263 -0.000021759 -0.000000256 0.000009425 0.000004863 0.000005171 0.000004899 0.000009996 0.000013714 0.000003947 0.000009928 -0.000001594 -0.000009691 0.000011171 0.000013045 -0.000004177 0.000011743 0.000005532 -0.000004533 0.000011867 191.05696099999994 AuxInfo=1/0/N:9,12,13,8,10,11,6,7,5,3,4,2,1/E:(2,3)(5,6)(10,11)/CRV:9.1,13.4/rA:32P4OOOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s6;s8;s3;s4;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000075956 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H19O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.05696099999994 0 1 AuxInfo=1/0/N:9,12,13,8,10,11,6,7,5,3,4,2,1/E:(2,3)(5,6)(10,11)/CRV:9.1,13.4/rA:32P4OOOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s6;s8;s3;s4;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22522.inp" -scrdir="/scratch/" chk=000075956-Freq.chk nprocshared=8 mem=31GB #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 000075956 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 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000099 0.104975 0.030550 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.078687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.6521755763 176 400 176 57 57 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.05696099999994 AuxInfo=1/0/N:9,12,13,8,10,11,6,7,5,3,4,2,1/E:(2,3)(5,6)(10,11)/CRV:9.1,13.4/rA:32P4OOOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s6;s8;s3;s4;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727025 0.000000 1.727870 2.743698 0.000000 1.727863 2.741941 2.595097 0.000000 1.585747 2.751006 2.835159 2.835341 0.000000 4.063474 2.417558 4.598451 4.582489 5.151832 0.000000 2.787319 1.495686 3.200032 3.201962 4.130262 1.528836 0.000000 5.327103 3.822868 5.580620 5.572933 6.571653 1.547708 2.549760 0.000000 6.617466 4.983449 6.980702 6.962347 7.705328 2.566850 3.926255 1.543970 0.000000 2.759046 3.678839 1.498164 3.962809 3.211429 5.495245 4.299209 6.518343 7.804432 0.000000 2.758750 3.672184 3.964378 1.498196 3.212903 5.462542 4.297314 6.499085 7.764895 5.188840 0.000000 4.040628 4.874124 2.410292 4.897355 4.675904 6.343843 5.134712 7.099905 8.426252 1.524643 6.219667 0.000000 4.040942 4.863637 4.901872 2.410359 4.679526 6.298426 5.127172 7.068022 8.367914 6.223532 1.524653 7.011933 0.000000 4.276425 2.626897 5.169146 4.677356 5.176604 1.106689 2.159290 2.188564 2.806650 6.124741 5.268885 7.124806 6.123038 0.000000 4.282094 2.619420 4.717337 5.161320 5.174334 1.106721 2.158728 2.188299 2.808160 5.330536 6.092188 6.208000 7.085311 1.778602 0.000000 3.006641 2.131532 3.508395 2.777351 4.438342 2.195731 1.107006 2.838858 4.269963 4.833713 3.760463 5.590148 4.328538 2.524824 3.096341 0.000000 3.023109 2.130678 2.795414 3.545367 4.445386 2.195251 1.106941 2.832230 4.266150 3.767608 4.864836 4.346472 5.625085 3.096615 2.528162 1.802015 0.000000 5.482173 4.140787 5.788877 5.376566 6.815147 2.185378 2.782181 1.109079 2.180330 6.908856 6.201012 7.453240 6.550011 2.543725 3.102226 2.616972 3.161557 0.000000 5.487697 4.136517 5.391751 5.803642 6.813928 2.185022 2.783099 1.109052 2.180412 6.218219 6.914551 6.585744 7.457953 3.102154 2.541392 3.173125 2.610490 1.776106 0.000000 6.799897 5.129189 7.102958 7.398391 7.768736 2.830695 4.250188 2.198123 1.106043 7.733330 8.262064 8.364291 9.013126 3.166350 2.620032 4.829994 4.482803 3.106971 2.546324 0.000000 6.796107 5.133476 7.410962 7.066983 7.770722 2.831747 4.250068 2.198157 1.106039 8.302264 7.672139 9.067013 8.273768 2.619574 3.170624 4.482623 4.826582 2.545605 3.107025 1.785648 0.000000 7.506002 5.934945 7.739897 7.726702 8.680242 3.531524 4.744493 2.201372 1.105248 8.586035 8.555605 9.069429 9.021398 3.823207 3.823647 4.964669 4.958393 2.525242 2.524713 1.787211 1.787195 0.000000 2.940084 4.170470 2.130656 4.124108 2.873295 6.248772 5.041821 7.390658 8.659537 1.105447 5.116440 2.195984 6.212161 6.744708 6.088180 5.505970 4.674331 7.748915 7.186883 8.590531 9.069057 9.493922 0.000000 3.013052 3.465708 2.136038 4.492641 3.346989 5.087727 4.136424 6.164567 7.311686 1.107078 5.697177 2.192456 6.856883 5.738572 4.718679 4.888751 3.625813 6.716094 5.870900 7.103586 7.820880 8.135272 1.798504 0.000000 3.007200 3.453209 4.489235 2.136421 3.340838 5.045372 4.132602 6.141204 7.262872 5.691875 1.107089 6.850280 2.192462 4.648640 5.685718 3.633778 4.910876 5.861902 6.713793 7.762550 7.035374 8.098904 5.667040 6.013293 0.000000 2.945125 4.170989 4.129278 2.130536 2.881822 6.227225 5.044672 7.378966 8.631122 5.119922 1.105426 6.208811 2.195803 6.043035 6.723743 4.668461 5.538056 7.175549 7.757884 9.040528 8.543974 9.472457 4.812987 5.677798 1.798465 0.000000 4.897974 5.701498 3.388288 5.895162 5.289316 7.155250 6.050652 7.931597 9.177673 2.165683 7.158760 1.105898 8.011188 7.946162 6.885772 6.597071 5.255865 8.373707 7.378384 9.008687 9.845079 9.827714 2.544682 2.541085 7.771064 7.047164 0.000000 4.329750 4.828884 2.658776 5.106012 5.231247 5.897819 4.780328 6.454850 7.763937 2.176702 6.537553 1.103246 7.251377 6.790094 5.772337 5.261082 3.837941 6.825302 5.817637 7.704934 8.495697 8.318412 3.110288 2.537077 7.104165 6.702624 1.793101 0.000000 4.278670 5.354345 2.652293 4.785610 4.942516 6.919498 5.578074 7.628893 9.038798 2.173100 6.040118 1.102959 6.647409 7.655301 6.931511 5.835795 4.835460 7.838795 7.137120 9.087837 9.651811 9.645180 2.538365 3.105761 6.814704 5.990782 1.793544 1.790264 0.000000 4.898066 5.690173 5.899568 3.388319 5.292930 7.104249 6.042849 7.895762 9.109867 7.162518 2.165647 8.010697 1.105900 6.793907 7.896446 5.244421 6.629714 7.344104 8.374670 9.777895 8.906624 9.771806 7.050185 7.778114 2.541367 2.543994 8.977864 8.305449 7.630910 0.000000 4.282567 5.347999 4.794219 2.651679 4.950921 6.882876 5.572039 7.601329 8.989684 6.048669 2.173081 6.650148 1.102964 6.855872 7.631932 4.807252 5.875720 7.096195 7.849656 9.613779 9.005968 9.603417 6.001136 6.825333 3.105747 2.538472 7.634666 6.936933 6.130942 1.793503 0.000000 4.327046 4.813414 5.108225 2.659586 5.231085 5.842221 4.768232 6.414528 7.693493 6.539336 2.176758 7.251896 1.103240 5.672575 6.741080 3.818377 5.293847 5.773465 6.826745 8.430363 7.598102 8.259984 6.703803 7.106978 2.536844 3.110195 8.306195 7.325956 6.936790 1.793138 1.790296 0.000000 C8H19O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.05696099999994 AuxInfo=1/0/N:9,12,13,8,10,11,6,7,5,3,4,2,1/E:(2,3)(5,6)(10,11)/CRV:9.1,13.4/rA:32P4OOOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2s6;s6;s8;s3;s4;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6389964 0.3594891 0.2686060 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= 7260 NPrTT= 35309 LenC2= 6507 LenP2D= 20156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.23D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -956.976266933944 -956.780430882163 0.195836051781 -957.149110301929 -0.368679419766 -956.022530642110 1.126579659819 -957.474126184443 -1.451595542333 -957.517032809063 -0.042906624620 -957.522378625982 -0.005345816919 -957.523216910898 -0.000838284916 -957.523310190782 -0.000093279883 -957.523313759286 -0.000003568505 -957.523430146321 -0.000116387035 -957.523430016626 0.000000129695 -957.523430322763 -0.000000306136 -957.523430451365 -0.000000128602 -957.523430466997 -0.000000015632 -957.523430467455 -0.000000000458 -957.523430467527 -0.000000000072 -957.523430467543 -0.000000000016 -957.523430468 18 9.533778104111e+02 -4.225454861595e+03 1.327901445140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 4160749568 MDV= 4039321591 LenX= 4039321591 LenY= 4039290174 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095597. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.85D-15 1.01D-09 XBig12= 1.30D+02 4.19D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.85D-15 1.01D-09 XBig12= 5.88D+01 1.65D+00. 96 vectors produced by pass 2 Test12= 6.85D-15 1.01D-09 XBig12= 1.77D-01 7.20D-02. 96 vectors produced by pass 3 Test12= 6.85D-15 1.01D-09 XBig12= 4.57D-05 7.88D-04. 47 vectors produced by pass 4 Test12= 6.85D-15 1.01D-09 XBig12= 3.11D-09 6.69D-06. 5 vectors produced by pass 5 Test12= 6.85D-15 1.01D-09 XBig12= 2.26D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.640 -0.215 135.728 3.474 0.075 108.429 200.298 -0.057 195.196 15.691 0.238 203.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.600S Fri Jun 9 12:00:04 2017 -76.51132 -18.79137 -18.79134 -18.78944 -18.74614 -9.95937 -9.95936 -9.95309 -9.90016 -9.89725 -9.89495 -9.89492 -9.88615 -6.48046 -4.69706 -4.69644 -4.69629 -0.97845 -0.92847 -0.92596 -0.87740 -0.72509 -0.70160 -0.68701 -0.65873 -0.58980 -0.57137 -0.55784 -0.52565 -0.52199 -0.46551 -0.46238 -0.43502 -0.42610 -0.42401 -0.39927 -0.38838 -0.38165 -0.36874 -0.36594 -0.35716 -0.34597 -0.34368 -0.33114 -0.32901 -0.32357 -0.31761 -0.31116 -0.29898 -0.29798 -0.28773 -0.28701 -0.25539 -0.25454 -0.24184 -0.24029 -0.23744 -0.05634 0.02009 0.02388 0.04879 0.07609 0.08128 0.08504 0.08692 0.09387 0.10862 0.11347 0.11790 0.12728 0.13669 0.15047 0.15168 0.16198 0.16406 0.16639 0.16754 0.16920 0.17463 0.18226 0.18268 0.18940 0.18988 0.19158 0.19302 0.19743 0.23538 0.23586 0.25575 0.25795 0.26638 0.27229 0.27261 0.27296 0.27796 0.28225 0.28979 0.29300 0.29895 0.30926 0.31263 0.33204 0.33713 0.36118 0.36684 0.40075 0.41761 0.42846 0.44955 0.45058 0.46608 0.47919 0.49489 0.51814 0.55749 0.56949 0.65184 0.67547 0.70121 0.74314 0.76779 0.78507 0.81099 0.82508 0.84310 0.84419 0.86302 0.87531 0.88797 0.91502 0.93280 0.94592 0.96265 0.98109 0.98835 0.99409 1.02066 1.02156 1.04951 1.06787 1.07121 1.07151 1.07814 1.08326 1.09581 1.09707 1.10355 1.12976 1.14143 1.16369 1.17547 1.23043 1.25400 1.26818 1.38773 1.54341 1.55649 1.58456 1.80532 4.63356 4.72443 4.74232 6.23768 22.46836 22.48116 22.48643 22.57289 22.61392 22.61436 22.63253 22.65624 41.44467 41.45715 41.49582 41.57309 166.59816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 P O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.409286 -0.498010 -0.522800 -0.522845 -0.621598 -0.353772 -0.256994 -0.349320 -0.682277 -0.226043 -0.225884 -0.654645 -0.654732 0.210235 0.210751 0.221081 0.220377 0.195314 0.195383 0.212858 0.212798 0.217785 0.239452 0.217903 0.218001 0.239330 0.210123 0.227863 0.236220 0.210167 0.236259 0.227733 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O C C C C C C C C 1.409286 -0.498010 -0.522800 -0.522845 -0.621598 0.067215 0.184464 0.041377 -0.038836 0.231313 0.231447 0.019561 0.019428 0.00000 -6.02459041e-01 -6.66496604e-03 -9.79881509e-01 1.42639995e+02 -2.15384874e-01 1.35727805e+02 3.47419246e+00 7.47355517e-02 1.08429089e+02 -34.8708 -17.2149 -7.6938 -0.0020 -0.0015 -0.0006 2.1072 15.8610 23.0435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.7970 15.5620 22.1284 23.2360 37.1376 40.7614 64.4512 97.8634 100.5508 114.1702 158.9500 168.7641 230.5006 236.1794 239.3732 247.2911 262.3343 274.4127 281.1662 309.4175 371.0661 413.2857 456.2538 467.4638 628.8197 689.9399 724.0310 741.4700 804.1451 807.1878 807.8058 873.3661 886.8653 900.1049 929.7353 933.0559 1014.7705 1026.9099 1036.9853 1054.3961 1081.3742 1103.2189 1109.8425 1118.7085 1130.7465 1132.8076 1144.0657 1209.7364 1253.5563 1254.9912 1270.3751 1273.6460 1283.7317 1342.0142 1359.1286 1361.9540 1368.7320 1391.9754 1395.5893 1396.2426 1457.0292 1457.2405 1467.9387 1473.4943 1476.8888 1477.4872 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