Gaussian 09 GINC-KIMIK2025 CBGUSER 000274392 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:12,11,10,7,9,5,6,8,4,3,2,1/CRV:5.3,8.3,9.1,10.1/rA:24OOO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s5s6;s2s3s5;s1s4;s2;s9;s10;s5;s6;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20070.inp" -scrdir="/scratch/" chk=000274392.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 5 6 6 7 7 9 10 10 10 11 11 11 12 12 12 6 9 8 10 8 9 6 7 8 13 7 14 15 16 11 12 17 18 19 20 21 22 23 24 1.429 1.3936 1.3779 1.464 1.2078 1.2038 1.5316 1.5288 1.4864 1.1037 1.5043 1.0938 1.0918 1.091 1.4855 1.5139 1.1054 1.1048 1.1028 1.1028 1.1023 1.0964 1.1011 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 6 6 7 7 8 1 1 1 5 7 5 5 6 6 15 2 2 3 1 1 4 2 2 2 12 12 17 9 9 9 19 19 20 10 10 10 22 22 23 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 8 13 8 13 13 5 7 14 14 14 15 16 15 16 16 3 5 5 4 11 11 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 117.9322 117.9678 120.6812 118.104 120.8713 117.7974 111.4535 113.0347 112.4943 113.829 122.2361 124.5175 119.2356 118.2868 119.1627 119.9215 111.2741 122.1483 110.2925 127.5551 121.562 107.9962 130.4402 109.9125 100.6824 108.4434 113.4056 112.6858 110.9574 110.6949 112.6394 110.8145 107.5812 107.0796 107.8003 111.452 111.1037 111.692 107.3773 107.8044 107.1904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 10 10 8 8 8 8 8 13 13 8 8 13 13 6 6 7 7 13 13 1 1 14 14 1 1 1 4 4 4 2 2 2 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 9 9 8 8 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 7 14 4 11 3 5 12 17 18 1 14 1 14 15 16 15 16 2 3 2 3 2 3 15 16 15 16 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 125.9709 -167.8362 -19.2568 1.7836 -178.6382 0.6918 -179.996 77.3553 -162.7584 -46.2328 -146.4934 -4.5742 -3.4611 138.4582 -0.4615 140.1968 -143.2926 -2.6343 -28.8303 150.4351 40.9622 -139.7723 -174.0837 5.1818 146.2553 3.072 1.6191 -141.5641 117.9622 -2.5288 -123.3858 -62.51 176.999 56.1419 171.9446 -68.3451 51.2892 60.1286 179.8389 -60.5268 -66.9828 52.7276 172.3618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4269 LenP2D= 14541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00162 0.00336 0.00526 0.00756 0.01865 0.01989 0.02096 0.02556 0.03030 0.03248 0.03325 0.04031 0.04365 0.04621 0.05226 0.05478 0.05526 0.05647 0.05813 0.06812 0.07211 0.10319 0.10972 0.11704 0.13784 0.15214 0.15627 0.16015 0.16043 0.16097 0.16503 0.16614 0.17806 0.18354 0.22067 0.22700 0.24158 0.24792 0.24931 0.25665 0.26588 0.27517 0.27714 0.30418 0.31172 0.32529 0.33096 0.33206 0.33256 0.33328 0.33409 0.33651 0.33987 0.34090 0.34418 0.34569 0.34723 0.34795 0.35278 0.37108 0.40315 0.44893 0.50218 0.87339 0.97801 RFO step: Lambda=-4.93849517D-09. 1 2 3 0.00544335 0.00004181 0.00000000 0.00004055 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.74319 2.67412 2.65258 2.82571 2.36950 2.35694 2.92377 2.94231 2.80983 2.06461 2.83832 2.06476 2.06331 2.06584 2.85497 2.89322 2.08212 2.08645 2.08837 2.08256 2.07787 2.08996 2.08399 2.08604 2.03324 2.03051 2.09226 2.03031 2.11983 2.03502 1.98475 2.03071 2.01436 2.00375 2.05240 2.11114 2.04582 2.02123 2.05255 2.05444 2.02918 2.15411 1.94072 2.18828 2.14497 1.91809 2.22011 1.93382 1.80823 1.89225 1.95755 1.94279 1.92386 1.91211 1.93253 1.91443 1.87583 1.90103 1.92726 1.91405 1.93336 1.93711 1.88751 1.88792 1.90263 1.88027 3.08681 -0.61516 0.03699 -3.10022 -0.00010 3.12942 1.50248 -2.67814 -0.63436 -2.50514 -0.02811 -0.00393 2.47310 0.00383 2.50432 -2.55269 -0.05220 -0.61383 2.51541 0.58065 -2.57330 -3.13063 -0.00139 2.53301 -0.03259 -0.01103 -2.57662 1.30457 -0.76138 -2.89276 -1.83240 2.38483 0.25346 3.06086 -1.14023 0.97591 1.04958 3.13168 -1.03537 -1.11520 0.96690 3.08304 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00018 -0.00011 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00006 0.00005 0.00004 -0.00008 -0.00008 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00023 0.00024 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00043 -0.00046 -0.00001 -0.00056 0.00095 -0.00031 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00047 -0.00045 -0.00047 -0.00034 -0.00074 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 0.00007 0.00011 0.00004 0.00008 0.00003 0.00002 0.00005 0.00004 0.00007 0.00007 0.00011 0.00011 0.00009 0.00009 -0.00006 -0.00005 -0.00009 -0.00008 -0.01659 -0.01589 -0.01518 -0.01701 -0.01631 -0.01560 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00008 -0.00002 0.00004 0.00004 -0.00005 0.00000 -0.00004 0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00084 -0.00084 -0.00092 -0.00009 -0.00010 0.00004 0.00003 -0.00022 -0.00024 -0.00025 -0.00011 -0.00006 -0.00007 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00008 0.00009 0.00003 0.00037 0.00033 0.00031 0.00036 0.00032 0.00029 -0.00005 -0.00006 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00018 -0.00011 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00009 -0.00002 0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00020 0.00022 0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00043 -0.00043 -0.00001 -0.00054 0.00088 -0.00031 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00132 -0.00129 -0.00138 -0.00043 -0.00085 0.00000 -0.00002 -0.00027 -0.00030 -0.00029 -0.00004 0.00005 -0.00003 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00010 0.00009 0.00011 0.00010 0.00008 0.00007 -0.00009 -0.00013 0.00000 -0.00005 -0.01621 -0.01555 -0.01487 -0.01665 -0.01599 -0.01531 -0.00004 -0.00006 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 2.74316 2.67412 2.65259 2.82570 2.36950 2.35689 2.92375 2.94231 2.80980 2.06461 2.83831 2.06477 2.06331 2.06583 2.85498 2.89322 2.08212 2.08644 2.08828 2.08274 2.07777 2.08995 2.08399 2.08604 2.03321 2.03057 2.09228 2.03032 2.11986 2.03500 1.98473 2.03080 2.01434 2.00376 2.05236 2.11110 2.04579 2.02123 2.05255 2.05444 2.02921 2.15413 1.94070 2.18829 2.14496 1.91789 2.22033 1.93386 1.80822 1.89226 1.95753 1.94278 1.92387 1.91254 1.93210 1.91442 1.87529 1.90191 1.92695 1.91402 1.93338 1.93712 1.88751 1.88792 1.90264 1.87896 3.08553 -0.61655 0.03656 -3.10107 -0.00010 3.12940 1.50221 -2.67844 -0.63465 -2.50517 -0.02805 -0.00396 2.47316 0.00383 2.50432 -2.55266 -0.05217 -0.61373 2.51549 0.58077 -2.57320 -3.13055 -0.00132 2.53292 -0.03272 -0.01103 -2.57667 1.28836 -0.77694 -2.90763 -1.84905 2.36884 0.23814 3.06082 -1.14028 0.97588 1.04954 3.13163 -1.03539 -1.11521 0.96688 3.08305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.030378 0.005444 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.986006e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 9 10 10 10 11 11 11 12 12 12 6 9 8 10 8 9 6 7 8 13 7 14 15 16 11 12 17 18 19 20 21 22 23 24 1.4516 1.4151 1.4037 1.4953 1.2539 1.2472 1.5472 1.557 1.4869 1.0925 1.502 1.0926 1.0919 1.0932 1.5108 1.531 1.1018 1.1041 1.1051 1.102 1.0996 1.106 1.1028 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 6 6 7 7 8 1 1 1 5 7 5 5 6 6 15 2 2 3 1 1 4 2 2 2 12 12 17 9 9 9 19 19 20 10 10 10 22 22 23 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 8 13 8 13 13 5 7 14 14 14 15 16 15 16 16 3 5 5 4 11 11 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.496 116.3397 119.8778 116.3281 121.4574 116.5981 113.7177 116.3509 115.4145 114.8064 117.5941 120.9592 117.2169 115.8082 117.6024 117.7108 116.2636 123.4215 111.195 125.3794 122.8977 109.8985 127.2032 110.8 103.6038 108.4177 112.1596 111.3135 110.2292 109.5559 110.7258 109.6889 107.4771 108.921 110.4239 109.6669 110.7735 110.9883 108.1466 108.17 109.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 10 10 8 8 8 8 8 13 13 8 8 13 13 6 6 7 7 13 13 1 1 14 14 1 1 1 4 4 4 2 2 2 17 17 17 18 18 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 9 9 8 8 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 7 14 4 11 3 5 12 17 18 1 14 1 14 15 16 15 16 2 3 2 3 2 3 15 16 15 16 19 20 21 19 20 21 22 23 24 22 23 24 22 23 107.7318 176.8615 -35.2462 2.1192 -177.6297 -0.0056 179.3026 86.0858 -153.4463 -36.3461 -143.5337 -1.6104 -0.2252 141.6982 0.2192 143.4871 -146.2586 -2.9907 -35.1697 144.1221 33.2691 -147.4391 -179.3717 -0.0798 145.1305 -1.8671 -0.632 -147.6296 74.7464 -43.624 -165.7427 -104.9889 136.6407 14.522 175.3742 -65.3303 55.9155 60.1362 179.4318 -59.3225 -63.8962 55.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 160.08319999999998 AuxInfo=1/0/N:12,11,10,7,9,5,6,8,4,3,2,1/CRV:5.3,8.3,9.1,10.1/rA:24OOO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s5s6;s2s3s5;s1s4;s2;s9;s10;s5;s6;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.198288 0.000000 4.718957 2.264586 0.000000 2.268859 4.688767 5.542965 0.000000 2.469931 2.351341 2.420067 3.904854 0.000000 1.428993 2.821738 3.724300 2.703750 1.531589 0.000000 2.439211 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0.00018 0.02320 -0.00766 -0.00092 -0.00003 0.01177 0.00104 -0.00044 -0.00250 0.00118 0.00431 -0.00004 -0.00011 -0.00001 0.00015 -0.00007 -0.00065 -0.00018 0.00094 -0.00028 -0.00019 -0.00001 0.00431 0.00021 -0.00319 -0.00044 -0.00199 0.00318 0.00077 0.00256 0.01289 -0.00761 0.00874 0.00236 0.02654 0.03948 0.00866 -0.01702 0.01458 0.02382 0.00455 -0.02157 0.01380 0.03605 0.01247 0.02570 -0.10692 0.09504 -0.04005 -0.05745 0.02058 0.12599 -0.02266 -0.02697 -0.02915 -0.00818 -0.02925 0.02302 0.02787 -0.22102 0.17472 0.16359 -0.04086 0.30374 -0.56280 0.03181 -0.75369 -0.19403 -0.11186 -0.17512 -0.87252 -0.96981 -0.31240 0.07749 1.17960 0.31982 1.05386 -0.69575 -0.15026 -0.05857 0.02898 0.41070 -0.38467 0.32872 0.02768 0.06066 0.26714 -0.15042 0.01190 -0.17509 -0.05552 0.07351 -0.17200 0.04088 -0.27127 -0.11894 -0.19112 -0.12329 0.50653 0.28069 0.24939 -0.03980 -0.13249 0.07732 0.04506 0.01262 -0.02762 0.06882 -0.00509 0.03508 -0.11574 -0.04303 0.13257 0.20321 -0.07892 -0.16624 -0.08410 -0.17801 0.73371 -0.23778 0.60577 -1.23938 -0.03950 -0.04614 0.19487 1.64942 0.35750 -0.27694 -0.32756 -0.88867 -1.07475 -0.76477 -0.26607 0.48688 0.26448 0.10164 -0.27608 -0.33902 0.12415 0.01796 -0.19877 0.10531 0.12440 0.02021 0.00372 -0.12302 0.04408 0.00296 0.00488 -0.13866 0.00146 0.00359 -0.01087 0.01107 -0.01160 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85931 0.95247 0.87184 1.04076 1.21508 1.18884 0.22254 0.39460 0.38042 1.13232 0.85936 0.94507 0.88329 1.11512 1.09489 1.23858 0.31495 0.25490 0.44127 1.13244 0.85923 0.97282 0.83147 1.17371 1.19445 1.04714 0.31923 0.37695 0.31045 1.13245 0.85924 0.97480 0.83077 1.24113 1.07767 1.09525 0.39099 0.23620 0.36986 1.17419 0.81417 0.73556 0.56768 0.86810 0.92157 0.89007 0.06984 0.18336 0.10782 1.17430 0.81427 0.75797 0.47741 0.72271 0.94720 0.92546 -0.02559 0.15180 0.09695 1.17420 0.81435 0.73827 0.59061 0.93265 0.92297 0.84148 0.21749 0.18326 0.09522 1.17455 0.81397 0.80903 0.19997 0.90386 0.79423 0.78469 0.04342 0.07449 0.12454 1.17459 0.81403 0.81441 0.18608 0.88189 0.83731 0.75238 0.04649 0.07624 0.12365 1.17442 0.81420 0.75285 0.58872 0.72660 0.90022 0.96000 0.04047 0.14930 0.14908 1.17413 0.81434 0.72683 0.71206 0.88482 0.93367 0.94363 0.16224 0.21166 0.22057 1.17419 0.81438 0.72790 0.66856 0.89672 0.92801 0.91104 0.16626 0.21586 0.18315 0.50448 0.21366 0.50356 0.19974 0.50903 0.23630 0.50988 0.23074 0.51519 0.26682 0.51122 0.26004 0.50291 0.24753 0.50485 0.23412 0.50338 0.24863 0.51084 0.26633 0.50844 0.23249 0.51106 0.26349 0.7861 0.2484 -1.9869 2.1511 -58.6939 -74.2106 -71.4288 11.6364 4.3583 0.7143 9.4172 -6.0995 -3.3177 11.6364 4.3583 0.7143 13.2922 53.8266 -27.7479 -21.2417 5.2348 -5.8772 -1.9372 19.9992 -17.5700 15.3200 -2699.4716 -423.2827 -360.4490 31.6840 -106.9900 -2.4340 37.4238 -173.8435 23.7052 -607.5911 -580.0339 -144.7899 21.5623 -83.1691 9.3543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,11,10,7,9,5,6,8,4,3,2,1/CRV:5.3,8.3,9.1,10.1/rA:24OOO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s5s6;s2s3s5;s1s4;s2;s9;s10;s5;s6;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286341 0.000000 4.758304 2.341244 0.000000 2.339933 4.605127 5.093514 0.000000 2.548501 2.385449 2.437629 3.746355 0.000000 1.451635 2.878892 3.737585 2.752030 1.547191 0.000000 2.496920 2.906723 3.775083 4.247503 1.557003 1.501976 0.000000 3.827492 1.403683 1.253888 4.369235 1.486898 2.626152 2.655459 0.000000 1.415084 4.922896 5.295748 1.247237 3.502405 2.437744 3.783503 4.507574 0.000000 5.711687 1.495301 2.773347 5.677068 3.770594 4.334881 4.372870 2.463495 6.193491 0.000000 2.395875 6.378853 6.538346 2.473204 4.702885 3.746246 4.884929 5.841431 1.510785 7.674018 0.000000 6.715872 2.491162 3.345777 7.033932 4.505902 5.297827 4.917199 3.235765 7.402947 1.531027 8.846300 0.000000 2.695335 3.354832 2.652431 4.011786 1.092542 2.255403 2.267414 2.170567 3.586284 4.621548 4.531809 5.278619 0.000000 2.152204 2.603101 3.952722 2.502229 2.270183 1.092626 2.266764 2.812548 2.644715 3.913394 4.099856 5.057411 3.134562 0.000000 3.414458 2.626056 4.011155 4.909380 2.274083 2.228847 1.091856 2.847908 4.613999 3.960632 5.801035 4.326940 3.155068 2.570151 0.000000 2.655854 3.957769 4.511953 4.790314 2.258625 2.231154 1.093193 3.531816 4.063610 5.402757 4.876838 5.820253 2.522628 3.156513 1.855685 0.000000 5.984404 2.055464 3.763185 5.716216 4.408544 4.624050 4.809345 3.284918 6.353239 1.101809 7.862532 2.197859 5.354621 3.967204 4.297896 5.882923 0.000000 5.949995 2.120890 2.448872 5.644086 4.003552 4.694640 4.931194 2.577359 6.260329 1.104100 7.705611 2.189042 4.680663 4.309049 4.723454 5.936047 1.809503 0.000000 2.776045 6.647199 6.421760 3.090109 4.733966 4.106955 5.111398 5.889695 2.149759 7.934509 1.105116 9.041480 4.311231 4.643770 6.123961 4.997821 8.259901 7.875215 0.000000 2.554066 6.783404 7.126947 3.253744 5.043323 3.970940 4.894511 6.317960 2.162270 8.159515 1.102044 9.244930 4.913199 4.399242 5.777197 4.707917 8.324324 8.319781 1.779692 0.000000 3.331018 7.030590 7.231300 2.648144 5.572588 4.562929 5.821839 6.576291 2.147293 8.230277 1.099563 9.501400 5.453299 4.713500 6.678614 5.904549 8.325720 8.196909 1.793983 1.808110 0.000000 7.721738 3.444722 4.151424 7.844639 5.549171 6.308221 6.005916 4.209291 8.319107 2.169543 9.783426 1.105957 6.299153 5.976910 5.396120 6.922879 2.538601 2.551639 9.990778 10.226712 10.380403 0.000000 6.738878 2.798558 2.877811 7.241254 4.319014 5.387735 4.878409 3.054038 7.498317 2.181258 8.871624 1.102800 4.908217 5.357148 4.428825 5.665190 3.110267 2.513000 8.935250 9.282391 9.592844 1.788582 0.000000 6.740000 2.727687 4.029800 7.287947 4.658881 5.296620 4.709908 3.640155 7.556694 2.184788 8.986266 1.103885 5.514863 5.067634 3.923686 5.559263 2.552510 3.107264 9.250773 9.260382 9.686957 1.789725 1.796637 0.000000 2.0767395 0.3950647 0.3803308 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4263 LenP2D= 14465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.28D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.857046885320 -611.794008604109 0.063038281212 -612.043770248138 -0.249761644030 -612.068810032347 -0.025039784208 -612.155397347787 -0.086587315441 -612.160065403206 -0.004668055419 -612.160277209346 -0.000211806139 -612.160311139499 -0.000033930154 -612.160319597249 -0.000008457750 -612.160416280531 -0.000096683282 -612.160416216094 0.000000064437 -612.160416379718 -0.000000163624 -612.160416392618 -0.000000012900 -612.160416405177 -0.000000012559 -612.160416405719 -0.000000000541 -612.160416405713 0.000000000006 -612.160416405713 0.000000000000 -612.160416406 17 6.100663244497e+02 -2.852071610900e+03 9.204128019122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09268801e-01 9.77389595e-02 -7.81702861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005119101 0.014821756 -0.007004154 0.014346458 -0.011223132 -0.013035947 -0.039982190 0.039878172 0.044919291 -0.015545542 -0.064353731 0.027084476 -0.008709239 0.012990176 0.013902932 0.000028895 0.001464031 -0.004749919 -0.002752143 -0.003257543 -0.017823780 0.038379922 -0.025413228 -0.033156205 0.012147778 0.050453076 -0.020991023 0.001767964 -0.009859943 0.001320019 0.020621684 0.008035824 0.004833707 -0.008464445 0.007008709 -0.001938307 0.002054241 -0.006404710 -0.004216888 -0.005379519 0.002008251 -0.001495394 -0.003263482 -0.003507174 0.003531041 0.004983854 0.001698809 0.004696671 -0.007111608 0.000051795 0.002838661 -0.002747603 -0.001121095 -0.000352302 -0.000400880 -0.002077745 0.001909518 -0.003526247 -0.002660670 -0.000134360 0.000234128 -0.002678492 0.001047388 -0.004502668 -0.004025841 0.001199547 0.000311089 0.000833081 0.002089729 0.002390451 -0.002660377 -0.004474701 0.064353731 0.016403302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.173018983408 -612.173346021034 -0.000327037627 -612.173343872246 0.000002148788 -612.173344855533 -0.000000983287 -612.173344421991 0.000000433542 -612.173344967840 -0.000000545850 -612.173344978363 -0.000000010522 -612.173344986343 -0.000000007981 -612.173344986706 -0.000000000363 -612.173344986735 -0.000000000029 -612.173344986726 0.000000000009 -612.173344987 11 6.094066477561e+02 -2.834911547879e+03 9.122817021649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816531 -18.803738 -18.769943 -18.757616 -10.039267 -10.030046 -9.979191 -9.956834 -9.935194 -9.924858 -9.914892 -9.894631 -1.018267 -1.003382 -0.944537 -0.927201 -0.809587 -0.703853 -0.694841 -0.625212 -0.582124 -0.571435 -0.521928 -0.503141 -0.476517 -0.444508 -0.433301 -0.424442 -0.414792 -0.405406 -0.397330 -0.389302 -0.369773 -0.363234 -0.359974 -0.352251 -0.345445 -0.327252 -0.325315 -0.302916 -0.297282 -0.289151 -0.255367 -0.249461 -0.235938 -0.223536 -0.058794 -0.044707 0.046888 0.052903 0.081666 0.088928 0.094342 0.102368 0.103155 0.109128 0.128816 0.130092 0.142955 0.153885 0.158266 0.160653 0.166718 0.169432 0.184256 0.195135 0.200016 0.214246 0.228638 0.238095 0.246339 0.249783 0.255048 0.260589 0.264568 0.271745 0.281422 0.285000 0.287849 0.313786 0.329663 0.335328 0.352008 0.369910 0.377833 0.389745 0.407708 0.418687 0.435640 0.462395 0.469659 0.471462 0.491345 0.516025 0.531020 0.538579 0.574145 0.630154 0.675449 0.702790 0.724397 0.757673 0.794178 0.816653 0.822628 0.833888 0.844108 0.873016 0.880394 0.892050 0.906179 0.934836 0.950991 0.970438 1.013845 1.044835 1.067161 1.079614 1.088392 1.094933 1.115791 1.119782 1.184200 1.198850 1.226405 1.256314 1.285499 1.363244 1.619384 1.663331 1.686756 1.738153 22.328053 22.362468 22.485201 22.495574 22.581378 22.602672 22.611973 22.627792 41.491825 41.504960 41.509362 41.551790 29.115539 29.116003 29.117151 29.117154 15.958169 15.957657 15.958784 15.959741 15.955339 15.956191 15.954824 15.956843 2.486388 2.479104 2.793255 2.811090 1.606924 1.558227 1.534184 1.682195 1.742208 1.495214 1.438754 1.568799 1.383707 1.717175 1.451713 1.331409 1.387026 1.749382 1.853871 1.628937 1.421365 1.342000 1.269808 1.446850 1.362880 1.797611 1.486325 2.004336 1.796556 1.714266 2.301848 2.098624 2.439027 2.398869 2.238519 2.330833 2.072866 2.146087 1.326061 1.261360 1.261753 1.375665 1.396342 1.319720 1.579237 1.215511 1.626562 1.498227 1.159881 1.149990 1.337609 1.200673 1.505912 1.391262 1.656820 1.522419 1.456087 1.338921 1.271762 1.648749 1.573416 1.298769 1.505334 1.455301 1.463242 1.359648 1.543908 1.683221 1.873537 2.002002 1.764561 1.713613 2.497481 2.366441 2.477636 2.342048 2.241042 1.948055 2.479171 2.171210 2.845324 1.825475 2.553089 1.897764 2.309305 2.776667 2.328171 2.694676 2.375275 2.644188 2.703970 2.696780 2.712981 2.830960 2.779963 2.850995 2.909889 2.901758 2.795050 2.855530 2.916871 2.837442 2.748257 2.597695 2.821401 2.583520 2.571641 2.776714 2.735942 2.690730 2.733218 2.763010 2.761471 2.849491 2.958846 3.025012 5.090728 5.061163 5.191114 5.323784 57.419058 57.404886 57.405349 57.403873 57.384045 57.386795 57.380520 57.382815 105.849874 105.849854 105.844544 105.841061 6.094066477561D+02 PT3372.100S 2018-03-12T09:58:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.258209 -0.279758 -0.217892 -0.208356 -0.332353 -0.042477 -0.510494 0.277261 0.292922 -0.255867 -0.783955 -0.686091 0.281861 0.296698 0.254667 0.259380 0.217989 0.228733 0.249562 0.261031 0.247993 0.222829 0.259073 0.225453 0.00000 -10.03005 -9.97919 -9.95683 -9.93519 -9.92486 -9.91489 -9.89463 -1.01827 -1.00338 -0.94454 -0.92720 -0.80959 -0.70385 -0.69484 -0.62521 -0.58212 -0.57144 -0.52193 -0.50314 -0.47652 -0.44451 -0.43330 -0.42444 -0.41479 -0.40541 -0.39733 -0.38930 -0.36977 -0.36323 -0.35997 -0.35225 -0.34545 -0.32725 -0.32531 -0.30292 -0.29728 -0.28915 -0.25537 -0.24946 -0.23594 -0.22354 -0.05879 -0.04471 0.04689 0.05290 0.08167 0.08893 0.09434 0.10237 0.10315 0.10913 0.12882 0.13009 0.14295 0.15388 0.15827 0.16065 0.16672 0.16943 0.18426 0.19514 0.20002 0.21425 0.22864 0.23809 0.24634 0.24978 0.25505 0.26059 0.26457 0.27174 0.28142 0.28500 0.28785 0.31379 0.32966 0.33533 0.35201 0.36991 0.37783 0.38974 0.40771 0.41869 0.43564 0.46239 0.46966 0.47146 0.49134 0.51603 0.53102 0.53858 0.57415 0.63015 0.67545 0.70279 0.72440 0.75767 0.79418 0.81665 0.82263 0.83389 0.84411 0.87302 0.88039 0.89205 0.90618 0.93484 0.95099 0.97044 1.01384 1.04484 1.06716 1.07961 1.08839 1.09493 1.11579 1.11978 1.18420 1.19885 1.22640 1.25631 1.28550 1.36324 1.61938 1.66333 1.68676 1.73815 22.32805 22.36247 22.48520 22.49557 22.58138 22.60267 22.61197 22.62779 41.49182 41.50496 41.50936 41.55179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81653 -18.80374 -18.76994 -18.75762 -10.03927 -10.03005 -9.97919 -9.95683 -9.93519 -9.92486 -9.91489 -9.89463 -1.01827 -1.00338 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85928 0.95340 0.88927 1.04233 1.20679 1.17116 0.24428 0.39575 0.36492 1.13240 0.85931 0.94866 0.90100 1.11098 1.10383 1.20107 0.33264 0.29510 0.40938 1.13254 0.85915 0.97658 0.85428 1.16529 1.16223 1.04731 0.35613 0.40772 0.28849 1.13255 0.85915 0.97885 0.85499 1.23269 1.04763 1.09314 0.38521 0.26796 0.37850 1.17422 0.81418 0.73637 0.57127 0.86676 0.92194 0.87844 0.07512 0.18173 0.11232 1.17433 0.81427 0.75637 0.48012 0.70976 0.95136 0.91968 -0.02791 0.14847 0.09841 1.17423 0.81433 0.73854 0.61022 0.92551 0.92177 0.83575 0.21456 0.18001 0.10230 1.17465 0.81400 0.80970 0.22306 0.87173 0.77325 0.79285 0.05638 0.09601 0.09372 1.17470 0.81403 0.81483 0.22516 0.87872 0.80028 0.73989 0.05024 0.08856 0.12481 1.17445 0.81420 0.75117 0.60272 0.72593 0.87752 0.96860 0.04175 0.14127 0.15863 1.17416 0.81433 0.72700 0.71838 0.86545 0.94008 0.94256 0.15275 0.21342 0.21081 1.17423 0.81440 0.72795 0.67333 0.88018 0.92025 0.91752 0.14612 0.21039 0.19988 0.50857 0.20546 0.50648 0.19998 0.50804 0.22927 0.50880 0.23014 0.51602 0.26262 0.51003 0.25265 0.50198 0.24648 0.50370 0.24550 0.50483 0.24698 0.50702 0.27526 0.50821 0.24076 0.50886 0.26751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.259594 -0.294378 -0.249726 -0.230670 -0.332354 -0.024867 -0.517219 0.294640 0.288783 -0.256250 -0.758951 -0.664250 0.285969 0.293533 0.262689 0.261065 0.221363 0.237328 0.251537 0.250800 0.248186 0.217715 0.251026 0.223624 0.00000 3.20855468e-01 1.97953796e-01 -9.71814816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8155 0.5031 -2.4701 2.6495 -57.2265 -71.7997 -74.2426 10.4030 5.9229 1.4263 10.5297 -4.0434 -6.4863 10.4030 5.9229 1.4263 8.1015 53.2241 -33.8710 -23.7495 2.3142 -5.1838 0.5057 20.4773 -15.8923 12.8475 -2689.0951 -415.9605 -421.9840 -12.1526 -99.0253 -40.5282 42.0743 -175.1203 27.1787 -584.3272 -590.6985 -145.0861 20.0729 -78.6686 -3.9696 0 -612.173345 5.868E-9 6.772E-6 7.8285928,-3.0061877,-4.8224052,7.7343749,4.4035366,1.0604528 C01 [X(C8H12O4)] 0.3208555 0.1979538 -0.9718148 @ 0.000015833 -0.000004464 0.000018038 0.000002075 -0.000001147 0.000008159 0.000000232 0.000004543 -0.000000444 -0.000002086 0.000007695 0.000004270 -0.000006874 -0.000007777 -0.000006991 -0.000025269 -0.000004157 -0.000004076 0.000012424 0.000003098 0.000000710 0.000004557 0.000003860 -0.000005731 -0.000010286 0.000011341 -0.000015519 -0.000000357 -0.000003233 0.000000132 0.000002777 0.000004499 -0.000010827 0.000002030 -0.000002958 0.000000785 -0.000000268 0.000003498 -0.000004720 0.000007777 -0.000002623 0.000001800 -0.000002754 -0.000008300 0.000001588 -0.000001556 -0.000005168 -0.000003544 -0.000000048 -0.000004163 0.000002026 -0.000000463 -0.000000773 0.000000813 0.000002641 0.000010974 0.000001556 0.000001077 0.000004553 0.000002137 -0.000004517 0.000011317 0.000009706 0.000003767 -0.000006691 0.000002633 -0.000001276 -0.000005126 -0.000002344 0.000000564 -0.000008799 -0.000000156 160.08319999999998 AuxInfo=1/0/N:12,11,10,7,9,5,6,8,4,3,2,1/CRV:5.3,8.3,9.1,10.1/rA:24OOO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s5s6;s2s3s5;s1s4;s2;s9;s10;s5;s6;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000274392 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,11,10,7,9,5,6,8,4,3,2,1/CRV:5.3,8.3,9.1,10.1/rA:24OOO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s5s6;s2s3s5;s1s4;s2;s9;s10;s5;s6;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21510.inp" -scrdir="/scratch/" chk=000274392-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 000274392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000035 0.125721 0.035123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.830047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.0498561269 144 336 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,11,10,7,9,5,6,8,4,3,2,1/CRV:5.3,8.3,9.1,10.1/rA:24OOO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s5s6;s2s3s5;s1s4;s2;s9;s10;s5;s6;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286342 0.000000 4.758304 2.341244 0.000000 2.339934 4.605127 5.093514 0.000000 2.548501 2.385450 2.437629 3.746356 0.000000 1.451636 2.878892 3.737585 2.752031 1.547191 0.000000 2.496920 2.906723 3.775083 4.247503 1.557003 1.501976 0.000000 3.827493 1.403682 1.253888 4.369236 1.486898 2.626153 2.655459 0.000000 1.415083 4.922895 5.295747 1.247237 3.502405 2.437744 3.783502 4.507574 0.000000 5.711687 1.495301 2.773346 5.677067 3.770594 4.334880 4.372870 2.463495 6.193491 0.000000 2.395874 6.378852 6.538345 2.473203 4.702884 3.746246 4.884928 5.841431 1.510785 7.674018 0.000000 6.715872 2.491162 3.345778 7.033932 4.505902 5.297827 4.917199 3.235765 7.402946 1.531028 8.846299 0.000000 2.695335 3.354831 2.652430 4.011786 1.092541 2.255403 2.267413 2.170566 3.586283 4.621547 4.531808 5.278618 0.000000 2.152204 2.603101 3.952722 2.502229 2.270183 1.092626 2.266764 2.812549 2.644714 3.913394 4.099855 5.057411 3.134562 0.000000 3.414459 2.626056 4.011155 4.909381 2.274083 2.228848 1.091856 2.847908 4.614000 3.960632 5.801035 4.326940 3.155068 2.570152 0.000000 2.655854 3.957769 4.511953 4.790314 2.258624 2.231154 1.093193 3.531816 4.063609 5.402757 4.876837 5.820253 2.522628 3.156513 1.855686 0.000000 5.984405 2.055464 3.763184 5.716216 4.408544 4.624049 4.809345 3.284918 6.353239 1.101809 7.862531 2.197859 5.354620 3.967204 4.297896 5.882924 0.000000 5.949995 2.120890 2.448873 5.644086 4.003553 4.694639 4.931195 2.577359 6.260329 1.104100 7.705611 2.189043 4.680662 4.309049 4.723454 5.936047 1.809502 0.000000 2.776044 6.647199 6.421760 3.090109 4.733967 4.106955 5.111398 5.889695 2.149759 7.934509 1.105116 9.041480 4.311232 4.643770 6.123962 4.997820 8.259901 7.875215 0.000000 2.554066 6.783404 7.126947 3.253745 5.043323 3.970940 4.894511 6.317961 2.162270 8.159515 1.102044 9.244930 4.913200 4.399242 5.777198 4.707917 8.324324 8.319781 1.779692 0.000000 3.331018 7.030590 7.231300 2.648144 5.572589 4.562930 5.821840 6.576292 2.147294 8.230277 1.099564 9.501400 5.453300 4.713500 6.678615 5.904549 8.325720 8.196909 1.793983 1.808111 0.000000 7.721738 3.444722 4.151424 7.844639 5.549171 6.308221 6.005916 4.209291 8.319106 2.169543 9.783426 1.105957 6.299152 5.976910 5.396119 6.922879 2.538601 2.551639 9.990778 10.226712 10.380404 0.000000 6.738878 2.798558 2.877812 7.241254 4.319015 5.387735 4.878410 3.054038 7.498317 2.181258 8.871624 1.102800 4.908217 5.357148 4.428825 5.665191 3.110267 2.513001 8.935250 9.282391 9.592844 1.788582 0.000000 6.740000 2.727686 4.029799 7.287947 4.658881 5.296620 4.709908 3.640154 7.556693 2.184788 8.986265 1.103885 5.514862 5.067634 3.923686 5.559263 2.552510 3.107264 9.250773 9.260382 9.686958 1.789725 1.796637 0.000000 C8H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,11,10,7,9,5,6,8,4,3,2,1/CRV:5.3,8.3,9.1,10.1/rA:24OOO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;;s1s5;s5s6;s2s3s5;s1s4;s2;s9;s10;s5;s6;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0767394 0.3950648 0.3803308 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4263 LenP2D= 14465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.28D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.864637898652 -611.714631002461 0.150006896191 -612.027142460678 -0.312511458217 -612.061328266475 -0.034185805797 -612.165362485282 -0.104034218807 -612.172723499514 -0.007361014231 -612.173087385843 -0.000363886330 -612.173279334031 -0.000191948187 -612.173292335416 -0.000013001385 -612.173311634781 -0.000019299365 -612.173311505278 0.000000129504 -612.173311834595 -0.000000329318 -612.173311839464 -0.000000004869 -612.173311875015 -0.000000035551 -612.173311875758 -0.000000000743 -612.173311875763 -0.000000000004 -612.173311875773 -0.000000000011 -612.173311875781 -0.000000000008 -612.173311876 18 6.094067694527e+02 -2.834911908415e+03 9.122819709591e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033422. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.14D+02 4.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 4.01D+01 1.46D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 1.66D-01 4.69D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 4.33D-05 6.36D-04. 42 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 2.65D-09 6.62D-06. 4 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 2.17D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.623 2.993 89.555 1.440 -0.618 82.443 166.025 12.629 162.981 -6.987 -2.873 159.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.700S 2018-03-12T10:01:18.000+01:00 -18.81653 -18.80373 -18.76994 -18.75761 -10.03927 -10.03004 -9.97918 -9.95683 -9.93519 -9.92485 -9.91489 -9.89464 -1.01827 -1.00338 -0.94454 -0.92720 -0.80958 -0.70385 -0.69484 -0.62521 -0.58212 -0.57143 -0.52193 -0.50314 -0.47651 -0.44451 -0.43330 -0.42444 -0.41479 -0.40540 -0.39733 -0.38930 -0.36977 -0.36323 -0.35997 -0.35225 -0.34544 -0.32725 -0.32531 -0.30291 -0.29728 -0.28914 -0.25536 -0.24945 -0.23594 -0.22353 -0.05879 -0.04470 0.04689 0.05291 0.08170 0.08894 0.09436 0.10238 0.10316 0.10915 0.12882 0.13010 0.14297 0.15389 0.15826 0.16065 0.16672 0.16944 0.18426 0.19514 0.20002 0.21426 0.22866 0.23811 0.24635 0.24980 0.25506 0.26061 0.26459 0.27175 0.28143 0.28503 0.28786 0.31381 0.32968 0.33536 0.35202 0.36991 0.37784 0.38975 0.40769 0.41874 0.43566 0.46238 0.46968 0.47146 0.49135 0.51603 0.53102 0.53860 0.57414 0.63015 0.67544 0.70278 0.72440 0.75766 0.79420 0.81666 0.82263 0.83390 0.84411 0.87302 0.88039 0.89206 0.90618 0.93485 0.95100 0.97043 1.01384 1.04484 1.06716 1.07962 1.08838 1.09493 1.11579 1.11978 1.18421 1.19886 1.22641 1.25633 1.28553 1.36328 1.61941 1.66334 1.68676 1.73819 22.32806 22.36247 22.48521 22.49558 22.58139 22.60267 22.61198 22.62780 41.49183 41.50497 41.50936 41.55180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.259616 -0.294442 -0.249793 -0.230687 -0.332286 -0.024831 -0.517107 0.294713 0.288778 -0.256108 -0.758977 -0.664340 0.285911 0.293510 0.262662 0.261034 0.221336 0.237286 0.251545 0.250806 0.248200 0.217743 0.251027 0.223635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.259616 -0.294442 -0.249793 -0.230687 -0.046375 0.268679 0.006590 0.294713 0.288778 0.202515 -0.008426 0.028065 0.00000 1.99185471e-01 7.74147625e-01 -6.68943173e-01 1.27622592e+02 2.99273980e+00 8.95549418e+01 1.44013039e+00 -6.18243120e-01 8.24434351e+01 -13.2387 -6.2664 -0.0009 -0.0009 -0.0008 7.2121 19.4410 27.5980 38.3079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9466 27.0868 38.2898 48.2127 77.6996 89.4056 134.7156 151.8877 212.4614 238.3322 307.0081 311.8276 375.6783 397.7373 431.6997 454.7685 560.1487 595.9720 626.8134 680.8522 738.2995 778.4010 812.1919 826.3981 863.1669 894.3755 937.8602 979.5305 991.5160 1022.1170 1042.1649 1048.9679 1065.5186 1077.6174 1095.8290 1134.2286 1155.3736 1185.0789 1205.5948 1233.8678 1276.5438 1283.0769 1355.9199 1376.1268 1385.9941 1390.0549 1436.7900 1452.7817 1454.7210 1457.8628 1463.0657 1484.7029 1640.4165 1667.0561 2992.0296 3007.3232 3029.9592 3086.7528 3092.7463 3098.1037 3116.7019 3118.4879 3143.2563 3171.4057 3174.5858 3230.5537 2.1819 1.6362 3.2120 3.9447 3.3665 4.8501 3.9841 3.2508 1.5544 2.2854 3.5769 3.5911 3.4985 3.0903 3.2393 5.2730 3.1772 4.9363 2.8433 6.3308 2.9255 2.4941 1.3622 4.0140 2.7311 3.5098 1.9643 2.1993 2.2645 3.2292 1.6516 2.1054 1.2725 1.2286 2.1349 1.6255 1.6638 3.1692 2.4803 1.9962 1.2268 1.2224 1.2898 1.6619 1.3257 1.2421 1.3906 1.0550 1.0521 1.0923 1.0449 1.0520 9.6269 9.9442 1.0360 1.0378 1.0594 1.0976 1.1030 1.0954 1.0559 1.1061 1.1017 1.0926 1.0900 1.1161 0.0005 0.0007 0.0028 0.0054 0.0120 0.0228 0.0426 0.0442 0.0413 0.0765 0.1986 0.2057 0.2909 0.2880 0.3557 0.6425 0.5874 1.0330 0.6582 1.7291 0.9395 0.8904 0.5294 1.6151 1.1989 1.6542 1.0180 1.2433 1.3116 1.9877 1.0569 1.3649 0.8512 0.8406 1.5105 1.2321 1.3085 2.6223 2.1240 1.7906 1.1779 1.1856 1.3972 1.8542 1.5005 1.4141 1.6913 1.3119 1.3118 1.3678 1.3178 1.3663 15.2631 16.2825 5.4646 5.5301 5.7306 6.1618 6.2160 6.1949 6.0430 6.3378 6.4129 6.4747 6.4721 6.8629 1.6196 0.2059 0.8997 2.2484 2.2388 0.6569 0.9374 0.6985 3.7342 6.9905 11.0217 11.0040 1.9213 5.6601 5.4464 10.8395 4.0351 3.3484 2.6766 1.9067 8.6170 22.0160 1.5524 10.0783 18.3553 67.6572 67.5416 48.3109 47.8086 172.1961 8.1482 31.1947 11.6180 35.9500 16.2806 66.2738 19.3702 417.5289 36.2417 160.9341 20.5635 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