Gaussian 09 GINC-KIMIK2025 CBGUSER 000279448 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.2/rA:25ON2CCCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s3;s3;s2s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12657.inp" -scrdir="/scratch/" chk=000279448.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 000279448 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 25 10 4 5 8 9 6 11 12 7 13 14 10 15 16 10 17 18 19 20 21 22 23 24 1.3988 1.0114 1.3021 1.5505 1.5503 1.5424 1.5382 1.5325 1.1056 1.1079 1.532 1.108 1.1056 1.5103 1.1104 1.1109 1.5062 1.112 1.1098 1.0946 1.0948 1.0948 1.0947 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 10 10 15 5 5 5 10 10 17 3 3 3 19 19 20 3 3 3 22 22 23 2 2 6 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 25 10 5 8 9 8 9 9 6 11 12 11 12 12 7 13 14 13 14 14 10 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 7 7 102.2436 113.714 109.3028 108.6304 110.6696 108.6662 110.6605 108.8602 113.0304 109.8756 109.2404 109.416 109.1486 105.8769 113.1129 109.2293 109.8733 109.0659 109.458 105.8397 110.9944 110.5244 109.7696 108.5173 111.2058 105.6961 111.484 109.7597 110.5688 110.3194 108.9473 105.5958 111.9141 111.4067 111.428 107.337 107.3581 107.1415 111.4247 111.6045 111.466 107.3282 107.3836 107.3985 116.7911 126.721 116.4795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 25 1 1 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 15 15 16 16 5 5 17 17 18 18 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 15 16 10 15 16 10 15 16 10 17 18 10 17 18 10 17 18 2 7 2 7 2 7 2 6 2 6 2 6 178.9819 178.8956 -0.007 -54.9591 -177.4913 66.7687 -173.3803 64.0875 -51.6525 67.1613 -55.3709 -171.1109 54.3215 -67.3483 176.9641 172.7204 51.0506 -64.637 -67.8044 170.5258 54.8382 59.2985 179.4778 -60.9227 -59.5241 60.6552 -179.7452 179.8821 -59.9386 59.6609 179.0199 -61.0115 59.0749 -59.6583 60.3103 -179.6033 59.7 179.6686 -60.245 52.1872 -68.2699 175.5291 174.9754 54.5182 -61.6828 -69.5923 169.9506 53.7496 -51.1947 -173.7367 70.1643 70.5669 -51.9752 -168.0742 -174.068 63.3899 -52.7091 131.434 -49.5488 -106.9268 72.0905 8.9208 -172.062 -131.9597 49.1348 -9.7395 171.3549 105.743 -73.1626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3966 LenP2D= 14226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.88D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00258 0.00471 0.00512 0.00583 0.01099 0.01413 0.02151 0.03047 0.03812 0.04014 0.04703 0.04749 0.04771 0.04892 0.05278 0.05296 0.05412 0.05423 0.05522 0.05671 0.06053 0.06590 0.07399 0.08404 0.08547 0.08979 0.09199 0.09345 0.09768 0.12208 0.13292 0.14414 0.15410 0.15915 0.15995 0.16000 0.16000 0.16002 0.16148 0.16845 0.20995 0.21694 0.26415 0.26850 0.27204 0.27984 0.28447 0.28671 0.29820 0.31153 0.31365 0.32450 0.32563 0.32606 0.32696 0.32822 0.32917 0.33069 0.33089 0.34259 0.34266 0.34281 0.34289 0.34345 0.35008 0.45589 0.47018 0.70767 RFO step: Lambda=-6.64985214D-08. 1 2 0.00118448 0.00000068 0.00000033 0.00000005 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 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 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 D64 D65 D66 D67 D68 D69 2.80534 1.87332 2.48500 2.94715 2.94526 2.92966 2.93394 2.93228 2.09414 2.09591 2.93658 2.09553 2.09406 2.86894 2.09608 2.08678 2.86389 2.08311 2.09596 2.09127 2.09145 2.09122 2.09088 2.08750 2.09078 1.76679 1.94118 1.89519 1.90340 1.93431 1.90046 1.93385 1.89616 1.97901 1.91389 1.89479 1.90921 1.89761 1.86583 1.99179 1.89386 1.91267 1.89287 1.90432 1.86397 1.93769 1.90885 1.93547 1.89977 1.91151 1.86895 1.93325 1.93362 1.91282 1.91917 1.89410 1.86935 1.93953 1.93775 1.93863 1.88192 1.88222 1.88130 1.92949 1.96485 1.93048 1.87691 1.88140 1.87761 2.02175 2.21688 2.04440 3.11903 3.13484 -0.02679 -0.95700 -3.09657 1.15388 -3.02561 1.11801 -0.91472 1.17097 -0.96860 -3.00133 0.95133 -1.16124 3.09264 3.02179 0.90922 -1.12008 -1.17692 2.99370 0.96439 1.03058 3.12512 -1.06492 -1.03472 1.05981 -3.13023 3.14068 -1.04797 1.04518 3.12669 -1.05697 1.04414 -1.05131 1.04821 -3.13386 1.03574 3.13526 -1.04681 0.90750 -1.18917 3.03676 3.04966 0.95299 -1.10427 -1.20180 2.98472 0.92746 -0.88847 -3.02316 1.20094 1.22465 -0.91004 -2.96913 -3.03433 1.11417 -0.94492 2.26925 -0.85437 -1.91189 1.24769 0.12609 -2.99752 -2.28112 0.84020 -0.13803 2.98330 1.90147 -1.26039 -0.00003 -0.00008 0.00003 0.00002 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00002 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00008 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00009 0.00012 0.00009 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 -0.00008 0.00005 0.00005 0.00002 0.00005 0.00006 0.00002 0.00007 0.00008 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00006 0.00005 0.00003 0.00005 0.00004 0.00004 0.00007 0.00005 -0.00004 -0.00008 -0.00006 -0.00004 -0.00007 -0.00006 -0.00002 -0.00006 -0.00004 -0.00005 -0.00002 -0.00006 -0.00003 -0.00006 -0.00003 0.00005 0.00002 0.00007 0.00004 0.00007 0.00004 -0.00010 -0.00014 -0.00005 0.00012 0.00012 -0.00010 0.00006 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00006 0.00007 0.00006 0.00007 0.00003 0.00008 0.00007 -0.00004 0.00014 -0.00010 0.00011 -0.00011 0.00010 -0.00014 0.00026 0.00002 -0.00005 0.00001 -0.00021 -0.00005 0.00010 -0.00006 0.00004 -0.00005 -0.00003 0.00000 -0.00013 0.00011 -0.00002 -0.00002 0.00004 0.00004 -0.00015 0.00006 -0.00002 0.00015 -0.00009 0.00006 -0.00007 -0.00001 -0.00004 0.00005 0.00006 0.00002 0.00003 0.00009 -0.00003 -0.00003 -0.00002 -0.00005 0.00021 0.00018 -0.00039 0.00078 -0.00011 -0.00033 0.00090 0.00070 0.00077 0.00101 0.00080 0.00088 0.00119 0.00098 0.00105 -0.00076 -0.00072 -0.00071 -0.00086 -0.00082 -0.00081 -0.00105 -0.00101 -0.00099 0.00019 0.00020 0.00019 0.00014 0.00015 0.00014 0.00017 0.00018 0.00017 0.00002 0.00006 0.00004 0.00033 0.00037 0.00035 0.00017 0.00021 0.00019 0.00002 0.00006 -0.00004 0.00023 0.00028 0.00018 0.00006 0.00011 0.00001 -0.00039 -0.00052 -0.00061 -0.00043 -0.00056 -0.00066 -0.00048 -0.00061 -0.00070 -0.00126 -0.00108 -0.00123 -0.00104 -0.00118 -0.00099 0.00150 0.00129 0.00157 0.00136 0.00167 0.00146 -0.00017 -0.00021 -0.00002 0.00013 0.00014 -0.00011 0.00007 -0.00002 0.00005 0.00004 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00008 -0.00006 0.00004 0.00009 0.00010 0.00009 0.00011 0.00006 0.00011 0.00009 0.00004 0.00012 -0.00009 0.00009 -0.00009 0.00009 -0.00013 0.00024 0.00002 -0.00004 0.00001 -0.00022 -0.00003 0.00009 -0.00005 0.00004 -0.00005 -0.00005 0.00002 -0.00012 0.00010 -0.00001 -0.00004 0.00003 0.00005 -0.00015 0.00006 -0.00004 0.00018 -0.00010 0.00005 -0.00009 -0.00002 -0.00006 0.00007 0.00008 0.00003 0.00003 0.00009 -0.00003 -0.00003 -0.00001 -0.00005 0.00021 0.00020 -0.00042 0.00069 0.00001 -0.00024 0.00087 0.00067 0.00071 0.00096 0.00076 0.00081 0.00112 0.00092 0.00097 -0.00071 -0.00067 -0.00069 -0.00081 -0.00077 -0.00079 -0.00097 -0.00093 -0.00095 0.00019 0.00020 0.00019 0.00015 0.00016 0.00015 0.00017 0.00018 0.00017 0.00005 0.00009 0.00007 0.00033 0.00037 0.00035 0.00019 0.00023 0.00021 0.00006 0.00013 0.00001 0.00027 0.00033 0.00022 0.00011 0.00017 0.00006 -0.00043 -0.00059 -0.00067 -0.00047 -0.00064 -0.00071 -0.00050 -0.00067 -0.00074 -0.00131 -0.00110 -0.00129 -0.00108 -0.00124 -0.00103 0.00154 0.00130 0.00164 0.00140 0.00174 0.00150 2.80517 1.87311 2.48497 2.94728 2.94540 2.92954 2.93401 2.93227 2.09418 2.09595 2.93659 2.09555 2.09410 2.86899 2.09607 2.08676 2.86397 2.08305 2.09600 2.09136 2.09154 2.09132 2.09099 2.08756 2.09089 1.76689 1.94122 1.89531 1.90331 1.93440 1.90036 1.93394 1.89603 1.97925 1.91392 1.89476 1.90922 1.89739 1.86580 1.99188 1.89381 1.91271 1.89282 1.90427 1.86399 1.93757 1.90894 1.93546 1.89973 1.91154 1.86900 1.93310 1.93368 1.91278 1.91935 1.89401 1.86940 1.93944 1.93773 1.93857 1.88199 1.88231 1.88133 1.92951 1.96494 1.93045 1.87688 1.88139 1.87756 2.02196 2.21708 2.04397 3.11972 3.13485 -0.02703 -0.95614 -3.09590 1.15460 -3.02465 1.11877 -0.91391 1.17209 -0.96768 -3.00036 0.95061 -1.16191 3.09195 3.02098 0.90846 -1.12087 -1.17790 2.99277 0.96344 1.03077 3.12532 -1.06474 -1.03457 1.05998 -3.13008 3.14086 -1.04778 1.04535 3.12674 -1.05688 1.04421 -1.05099 1.04858 -3.13351 1.03593 3.13549 -1.04660 0.90757 -1.18904 3.03677 3.04993 0.95332 -1.10405 -1.20169 2.98489 0.92752 -0.88890 -3.02375 1.20027 1.22417 -0.91068 -2.96984 -3.03483 1.11350 -0.94566 2.26794 -0.85546 -1.91318 1.24661 0.12485 -2.99855 -2.27958 0.84150 -0.13639 2.98469 1.90322 -1.25888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.005909 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.530636e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 25 10 4 5 8 9 6 11 12 7 13 14 10 15 16 10 17 18 19 20 21 22 23 24 1.4845 0.9913 1.315 1.5596 1.5586 1.5503 1.5526 1.5517 1.1082 1.1091 1.554 1.1089 1.1081 1.5182 1.1092 1.1043 1.5155 1.1023 1.1091 1.1067 1.1067 1.1066 1.1064 1.1047 1.1064 -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 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 2 1 4 4 4 5 5 8 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 10 10 15 5 5 5 10 10 17 3 3 3 19 19 20 3 3 3 22 22 23 2 2 6 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 25 10 5 8 9 8 9 9 6 11 12 11 12 12 7 13 14 13 14 14 10 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 7 7 101.2298 111.2212 108.5863 109.057 110.8277 108.8881 110.8014 108.642 113.3887 109.658 108.5636 109.3896 108.7252 106.904 114.1212 108.5104 109.5879 108.4536 109.1098 106.7975 111.0216 109.3688 110.894 108.849 109.5212 107.0832 110.7672 110.7885 109.5963 109.9606 108.5242 107.1059 111.1272 111.025 111.0753 107.8261 107.8435 107.7904 110.5514 112.5776 110.6084 107.5389 107.7963 107.579 115.8377 127.0177 117.1353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 25 1 1 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 15 15 16 16 5 5 17 17 18 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 2 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 6 7 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 15 16 10 15 16 10 15 16 10 17 18 10 17 18 10 17 18 2 7 2 7 2 7 2 6 2 6 2 178.7072 179.6132 -1.5351 -54.8323 -177.4205 66.1127 -173.3545 64.0573 -52.4095 67.0914 -55.4969 -171.9636 54.5069 -66.5341 177.1953 173.1357 52.0947 -64.1759 -67.4328 171.5262 55.2555 59.0479 179.0559 -61.0157 -59.2852 60.7228 -179.3488 179.9479 -60.0441 59.8843 179.1461 -60.56 59.825 -60.2358 60.0581 -179.5569 59.3434 179.6373 -59.9777 51.9961 -68.1343 173.9935 174.7328 54.6023 -63.2698 -68.8578 171.0117 53.1396 -50.9055 -173.2141 68.8087 70.167 -52.1416 -170.1188 -173.8541 63.8372 -54.1399 130.0182 -48.9516 -109.543 71.4872 7.2244 -171.7454 -130.6987 48.14 -7.9084 170.9304 108.9464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.2/rA:25ON2CCCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s3;s3;s2s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398840 0.000000 4.986087 4.203429 0.000000 4.656877 3.549868 1.550544 0.000000 4.012193 3.634550 1.550303 2.529198 0.000000 3.659171 2.397745 2.571357 1.532476 2.974798 0.000000 2.766251 2.511887 2.571965 2.969797 1.531978 2.564824 0.000000 6.221130 5.496025 1.542449 2.512252 2.512619 3.899387 3.899153 0.000000 5.715154 4.935343 1.538186 2.540458 2.540120 3.120420 3.127992 2.505810 0.000000 2.262134 1.302095 2.956454 2.507562 2.511164 1.510281 1.506242 4.337186 3.640402 0.000000 5.642275 4.436788 2.189138 1.105645 3.494290 2.167357 3.979778 2.782395 2.747638 3.458890 0.000000 4.656542 3.615715 2.182624 1.107915 2.814837 2.165597 3.381239 2.670903 3.490662 2.827243 1.766397 0.000000 3.988377 3.712946 2.182313 2.819708 1.107973 3.398265 2.164137 2.666557 3.489650 2.839919 3.827386 2.652829 0.000000 4.712341 4.549933 2.188899 3.494131 1.105648 3.979922 2.167463 2.787552 2.743051 3.459755 4.344097 3.825975 1.766012 0.000000 4.207593 3.028882 2.900296 2.185137 3.449880 1.110440 2.911570 4.313850 2.861167 2.139923 2.480134 3.089109 4.130053 4.283730 0.000000 3.900576 2.508051 3.525367 2.175858 3.963380 1.110938 3.511705 4.680213 4.127951 2.174612 2.515010 2.460645 4.196988 5.015152 1.770521 0.000000 2.339635 2.676790 3.525245 3.949618 2.176064 3.505046 1.111965 4.677857 4.143391 2.160661 5.006755 4.164039 2.448218 2.527012 3.917205 4.317441 0.000000 3.364543 3.127666 2.917257 3.466242 2.184769 2.925535 1.109782 4.328111 2.889371 2.141474 4.310259 4.132409 3.085636 2.469582 2.840633 3.930668 1.769640 0.000000 6.150694 5.482173 2.199430 2.766022 2.768407 4.168555 4.165901 1.094583 3.478503 4.481041 3.152914 2.461640 2.459811 3.163191 4.814772 4.803173 4.793322 4.824294 0.000000 6.734932 6.176472 2.193299 3.483377 2.770171 4.741785 4.239226 1.094842 2.760693 4.986550 3.788865 3.697378 2.992762 2.592700 5.052618 5.620865 4.898157 4.546625 1.763806 0.000000 7.019784 6.143769 2.193520 2.772114 3.483699 4.238361 4.742082 1.094783 2.758735 4.986557 2.589200 3.003592 3.695230 3.791684 4.534726 4.895151 5.618933 5.071029 1.763998 1.761752 0.000000 6.262652 5.674088 2.189634 3.503770 2.797261 4.111117 3.528485 2.757792 1.094689 4.381896 3.761364 4.339430 3.761072 2.545574 3.857473 5.160196 4.381672 3.174323 3.774144 2.560017 3.104543 0.000000 5.224096 4.457517 2.191984 2.811159 2.805223 2.807976 2.811918 3.477266 1.094829 3.225667 3.103271 3.850664 3.847640 3.087446 2.257438 3.825700 3.838263 2.282525 4.348822 3.774092 3.775454 1.763782 0.000000 6.560561 5.630496 2.190060 2.793530 3.503710 3.511138 4.114176 2.762798 1.094570 4.374762 2.545768 3.762218 4.339300 3.760368 3.140873 4.350480 5.170183 3.883740 3.777159 3.114948 2.563464 1.764201 1.764482 0.000000 1.011429 1.892042 5.868089 5.365925 4.966500 4.289730 3.758573 7.076266 6.626576 3.053079 6.295314 5.273216 4.855901 5.701810 4.852412 4.294109 3.337474 4.331009 6.935711 7.648345 7.836024 7.227592 6.111449 7.417881 0.000000 2.6941144 0.7983901 0.7385095 -9.89274 -9.88914 -9.88793 -9.87569 -9.87418 -0.99415 -0.79547 -0.75150 -0.67685 -0.67287 -0.61709 -0.58313 -0.55816 -0.50184 -0.47356 -0.44094 -0.41415 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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 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 -18.79299 -14.02882 -9.92586 -9.90649 -9.89343 -9.89274 -9.88914 -9.88793 -9.87569 -9.87418 -0.99415 -0.79547 -0.75150 -0.67685 -0.67287 -0.61709 -0.58313 -0.55816 -0.50184 -0.47356 -0.44094 -0.41415 -0.40419 -0.39029 -0.38538 -0.37687 -0.36416 -0.34094 -0.33578 -0.32978 -0.31951 -0.31459 -0.31214 -0.29507 -0.27561 -0.26689 -0.25917 -0.20587 -0.19873 -0.02192 0.04155 0.08506 0.09021 0.10224 0.10760 0.12206 0.12513 0.13335 0.14061 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13246 0.85930 0.95844 0.93438 0.99949 1.08227 1.31903 0.25693 0.36182 0.52403 1.16010 0.82988 0.92270 0.77419 0.94296 0.95299 0.91168 0.12400 0.14611 0.29630 1.17437 0.81408 0.72609 0.46677 0.85953 0.85677 0.85549 -0.04595 -0.02667 -0.06725 1.17430 0.81416 0.72285 0.64132 0.87437 0.88674 0.89966 0.10357 0.13730 0.19186 1.17430 0.81416 0.72279 0.64305 0.86362 0.89067 0.90600 0.07152 0.15599 0.20075 1.17424 0.81418 0.72249 0.65768 0.88215 0.89064 0.91283 0.11197 0.16210 0.20479 1.17420 0.81420 0.71963 0.66262 0.89918 0.89067 0.90789 0.13621 0.15908 0.20106 1.17424 0.81422 0.72613 0.70336 0.89272 0.92118 0.90380 0.17999 0.24018 0.20790 1.17422 0.81425 0.72477 0.70290 0.91871 0.92301 0.88236 0.23371 0.24658 0.15236 1.17442 0.81403 0.76839 0.34124 0.86642 0.91356 0.77189 -0.02418 0.00891 0.19267 0.51563 0.27714 0.51398 0.27498 0.51399 0.27506 0.51538 0.27751 0.51121 0.27078 0.50849 0.25869 0.50647 0.23582 0.50952 0.26298 0.51607 0.26661 0.51551 0.26883 0.51549 0.26876 0.51551 0.26708 0.51835 0.25768 0.51551 0.26678 0.47510 0.15203 -0.8481 -0.1419 0.0656 0.8624 -58.2668 -62.8031 -61.9655 -0.8251 -1.7994 0.1808 2.7450 -1.7913 -0.9537 -0.8251 -1.7994 0.1808 70.2288 3.8744 -3.4555 -1.3139 -0.7827 -10.2675 9.3679 0.5816 0.5481 1.6280 -1224.0832 -409.7483 -278.8371 -22.1096 -68.6388 -3.7031 -1.3731 -3.8769 2.2228 -337.2420 -305.2946 -118.1393 3.2693 -4.5021 -1.8870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.2/rA:25ON2CCCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s3;s3;s2s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484521 0.000000 5.039366 4.238141 0.000000 4.719124 3.565786 1.559566 0.000000 4.029231 3.656867 1.558565 2.531966 0.000000 3.726142 2.402971 2.600253 1.551698 2.988025 0.000000 2.770459 2.534895 2.612183 3.000343 1.553969 2.588511 0.000000 6.273775 5.535100 1.550307 2.532700 2.529221 3.938663 3.944577 0.000000 5.781946 4.985245 1.552572 2.562145 2.560913 3.156701 3.173802 2.520461 0.000000 2.312203 1.315005 2.988751 2.530364 2.526192 1.518177 1.515506 4.379168 3.676922 0.000000 5.712752 4.452958 2.196151 1.108170 3.500323 2.185761 4.013266 2.800864 2.766113 3.481874 0.000000 4.696195 3.611334 2.182593 1.109107 2.799145 2.177814 3.391511 2.687721 3.508181 2.837580 1.781268 0.000000 3.986531 3.711483 2.180867 2.801778 1.108905 3.390616 2.176098 2.679960 3.506076 2.840427 3.813629 2.611693 0.000000 4.716955 4.577217 2.194333 3.499858 1.108130 3.997318 2.184093 2.796725 2.761667 3.475253 4.353394 3.812656 1.779845 0.000000 4.289823 3.055260 2.910848 2.186254 3.455058 1.109196 2.935156 4.332790 2.879305 2.150178 2.480514 3.089999 4.118033 4.294305 0.000000 3.942585 2.468390 3.553569 2.202136 3.962700 1.104276 3.511225 4.724536 4.169407 2.155157 2.557117 2.482913 4.170828 5.019116 1.780272 0.000000 2.303174 2.687417 3.558702 3.967650 2.201343 3.513117 1.102335 4.719933 4.185049 2.156965 5.027616 4.161054 2.471958 2.556100 3.930056 4.295194 0.000000 3.389142 3.162108 2.934128 3.477560 2.191146 2.935746 1.109132 4.351081 2.912825 2.143593 4.324517 4.128316 3.090057 2.478839 2.853658 3.924494 1.778923 0.000000 6.185020 5.503661 2.205655 2.777952 2.775955 4.197985 4.200204 1.106655 3.499610 4.513025 3.166896 2.466340 2.459682 3.166289 4.827980 4.834348 4.823568 4.840825 0.000000 6.774737 6.218209 2.204429 3.510023 2.786343 4.783649 4.278631 1.106745 2.772215 5.026644 3.817371 3.719325 3.016859 2.597055 5.074620 5.666775 4.937995 4.564117 1.788702 0.000000 7.086416 6.184754 2.204978 2.793409 3.507453 4.278224 4.794207 1.106628 2.771604 5.031552 2.605714 3.030381 3.713751 3.812105 4.551665 4.947690 5.666799 5.099320 1.788805 1.788274 0.000000 6.319050 5.729654 2.200180 3.527843 2.814225 4.153934 3.572224 2.759710 1.106447 4.421152 3.786429 4.353634 3.777466 2.557572 3.889253 5.206023 4.425288 3.203661 3.784231 2.549554 3.111478 0.000000 5.311756 4.526588 2.224340 2.847910 2.842793 2.855081 2.870451 3.508121 1.104657 3.274846 3.131920 3.884145 3.880904 3.120546 2.286739 3.874005 3.891468 2.318114 4.386020 3.797993 3.800793 1.783577 0.000000 6.643878 5.685006 2.200864 2.812878 3.527074 3.553003 4.169559 2.765816 1.106391 4.419001 2.559407 3.780116 4.352392 3.784375 3.168469 4.405352 5.219782 3.921703 3.788666 3.121649 2.555652 1.787909 1.783989 0.000000 0.991320 1.938996 5.897981 5.407531 4.957264 4.339278 3.740855 7.103832 6.675527 3.077209 6.349158 5.291601 4.823171 5.681520 4.925148 4.326000 3.282196 4.339348 6.942091 7.663109 7.879592 7.265810 6.184670 7.485216 0.000000 2.6406386 0.7849095 0.7253658 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3959 LenP2D= 14191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.88D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.932560071743 -442.991112011302 -0.058551939559 -443.152422386449 -0.161310375147 -443.150940494685 0.001481891764 -443.183496037643 -0.032555542958 -443.184478061147 -0.000982023504 -443.184556037553 -0.000077976406 -443.184568147861 -0.000012110308 -443.184598240631 -0.000030092770 -443.184598564422 -0.000000323791 -443.184598456071 0.000000108351 -443.184598616928 -0.000000160858 -443.184598626595 -0.000000009666 -443.184598626887 -0.000000000292 -443.184598626945 -0.000000000058 -443.184598626946 -0.000000000001 -443.184598627 16 4.412453780021e+02 -2.165344513701e+03 7.143904489179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33676590e-01 -5.58260023e-02 2.58223946e-02 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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040138726 -0.025456964 -0.005946528 -0.010865356 0.037587056 -0.004199394 -0.005163417 -0.001371067 -0.006808947 -0.004515845 0.001391480 -0.002443331 -0.004984276 -0.001278178 -0.002889324 0.006761276 0.010165122 0.001758189 0.012087059 -0.012747688 0.003107319 -0.000080884 0.000088625 0.001862175 0.002418967 0.000286694 0.001499954 -0.008342273 0.001370285 0.004436039 -0.001963316 0.000802173 0.001008128 0.000992532 -0.001505254 -0.000640991 0.000447718 0.001595255 -0.000826027 -0.001432299 -0.000928993 0.001305287 -0.001822261 -0.000738716 -0.000370047 0.001677198 -0.005042457 0.001152557 -0.001666019 0.004410527 0.000904611 -0.001266636 0.001044238 -0.000272381 0.003669250 -0.000324692 -0.007140936 -0.003180177 -0.007013996 0.002530433 -0.004720722 0.006506063 0.000996132 -0.003205546 -0.006941926 0.001112329 0.004083394 0.001087066 0.005050115 -0.004607115 0.006161004 -0.000312574 -0.014459978 -0.009145658 0.005127210 0.040138726 0.008412770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.190170305631 -443.190175451496 -0.000005145865 -443.190175421989 0.000000029507 -443.190175477802 -0.000000055813 -443.190175483286 -0.000000005484 -443.190175483880 -0.000000000594 -443.190175484009 -0.000000000129 -443.190175484021 -0.000000000011 -443.190175484 8 4.408944144793e+02 -2.154697453340e+03 7.092823241004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.783065 -14.034212 -9.933807 -9.912100 -9.899168 -9.896322 -9.893386 -9.893324 -9.882010 -9.881108 -0.958207 -0.796971 -0.750213 -0.675595 -0.672599 -0.615614 -0.583777 -0.560374 -0.495661 -0.465244 -0.438431 -0.410994 -0.404120 -0.386943 -0.386549 -0.373729 -0.363056 -0.340851 -0.332254 -0.326803 -0.318797 -0.313925 -0.309460 -0.298387 -0.276187 -0.270813 -0.262033 -0.216126 -0.201921 -0.030003 0.027695 0.077575 0.081513 0.094471 0.104743 0.116380 0.121612 0.128971 0.134262 0.140064 0.152952 0.155050 0.170720 0.176226 0.179269 0.190795 0.196856 0.200831 0.202480 0.211668 0.222069 0.236702 0.245792 0.252064 0.278314 0.281854 0.294738 0.318454 0.325340 0.344691 0.350284 0.358970 0.363306 0.371748 0.380773 0.411146 0.428826 0.443138 0.467657 0.472982 0.481124 0.489590 0.524627 0.534887 0.539668 0.552981 0.566773 0.587759 0.599661 0.626102 0.686229 0.706228 0.730498 0.762274 0.782985 0.859161 0.880493 0.907322 0.960494 0.967784 0.988389 1.002650 1.010502 1.027373 1.066479 1.071835 1.108298 1.120274 1.157174 1.177036 1.187183 1.224745 1.266994 1.275719 1.290219 1.321324 1.339097 1.432449 1.458123 1.581143 22.434415 22.544919 22.623896 22.647052 22.649318 22.666633 22.683036 22.693215 31.494815 41.448544 29.118881 22.048011 15.954796 15.961043 15.956583 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85927 0.96288 0.93783 1.00504 1.05010 1.31854 0.27060 0.37700 0.53737 1.16029 0.82971 0.93340 0.81448 0.93391 0.89873 0.90910 0.13617 0.16732 0.30048 1.17440 0.81409 0.72532 0.47975 0.85484 0.85216 0.84987 -0.04570 -0.01731 -0.05444 1.17432 0.81417 0.72251 0.64966 0.86689 0.88428 0.89726 0.10325 0.13607 0.18878 1.17432 0.81417 0.72228 0.65213 0.85578 0.88837 0.90356 0.07220 0.15632 0.19730 1.17425 0.81418 0.72317 0.66412 0.87600 0.88914 0.91382 0.11267 0.15657 0.20710 1.17422 0.81419 0.72081 0.66776 0.89617 0.88605 0.90671 0.13327 0.15363 0.19482 1.17428 0.81424 0.72452 0.71289 0.88637 0.91497 0.89753 0.17637 0.23671 0.20412 1.17426 0.81427 0.72331 0.71168 0.91097 0.91621 0.87608 0.23365 0.24151 0.15322 1.17448 0.81401 0.77271 0.35197 0.86257 0.91252 0.75435 -0.03731 0.00609 0.19014 0.51424 0.27935 0.51336 0.27831 0.51344 0.27850 0.51414 0.28036 0.51092 0.26980 0.51048 0.25458 0.50856 0.22465 0.50934 0.26743 0.51121 0.27621 0.51059 0.27751 0.51064 0.27754 0.51090 0.27607 0.51431 0.26526 0.51093 0.27616 0.48683 0.14973 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.451161 -0.083595 0.367040 -0.437192 -0.436424 -0.531027 -0.547621 -0.742000 -0.755168 0.198470 0.206414 0.208332 0.208058 0.205506 0.219279 0.234942 0.266794 0.223223 0.212586 0.211899 0.211826 0.213032 0.220431 0.212907 0.363447 0.00000 -5.17971158e-01 -1.14797493e-02 3.45224091e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3166 -0.0292 0.0877 1.3198 -59.9495 -62.7235 -62.0176 -0.7063 -1.8163 0.2209 1.6140 -1.1599 -0.4541 -0.7063 -1.8163 0.2209 62.0521 3.6360 -3.4691 -1.5903 -1.2688 -10.8503 9.1612 0.5038 0.7682 1.8413 -1277.9000 -415.4802 -282.2430 -25.0564 -69.5492 -1.2577 -2.0718 -2.1728 1.7914 -341.9698 -311.9481 -119.9817 4.0905 -4.1027 -1.4902 0 -443.1901755 9.001E-9 3.228E-5 1.1999795,-0.8623919,-0.3375876,-0.5251177,-1.3503702,0.1642018 C01 [X(C8H15N1O1)] -0.5179712 -0.0114797 0.0345224 @ 0.000050915 0.000038721 -0.000031534 0.000031429 -0.000079891 -0.000034022 -0.000034683 0.000014328 -0.000039377 0.000014386 0.000019774 0.000019765 -0.000021227 -0.000010456 -0.000032904 0.000016272 0.000026704 0.000048420 0.000021890 -0.000097841 -0.000009816 0.000014752 0.000044581 0.000013724 0.000008616 -0.000004187 -0.000000348 0.000030745 0.000010942 0.000001745 0.000022749 0.000027743 0.000033142 0.000024138 0.000019001 0.000010833 -0.000016624 0.000028115 -0.000024430 -0.000023464 -0.000001654 -0.000019954 0.000011548 -0.000033481 0.000019997 0.000030889 -0.000028332 0.000035654 -0.000034074 -0.000009760 -0.000015699 -0.000027900 -0.000011314 -0.000007418 0.000016903 0.000051116 -0.000031563 -0.000026327 0.000017283 -0.000006091 -0.000009472 0.000075737 0.000013316 -0.000027082 -0.000028098 -0.000004660 0.000005522 -0.000014404 0.000019901 -0.000013742 0.000037841 0.000010513 -0.000066157 -0.000092470 0.000030807 126.0917 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.2/rA:25ON2CCCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s3;s3;s2s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000279448 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.2/rA:25ON2CCCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s3;s3;s2s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13163.inp" -scrdir="/scratch/" chk=000279448-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 000279448 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000040 0.013109 0.003176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.758250e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.3305236754 130 300 130 39 39 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 25 25 25 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 0 126.0917 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.2/rA:25ON2CCCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s3;s3;s2s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484522 0.000000 5.039366 4.238141 0.000000 4.719124 3.565786 1.559567 0.000000 4.029231 3.656867 1.558565 2.531966 0.000000 3.726143 2.402971 2.600253 1.551698 2.988026 0.000000 2.770459 2.534895 2.612183 3.000344 1.553969 2.588511 0.000000 6.273775 5.535099 1.550306 2.532700 2.529221 3.938663 3.944577 0.000000 5.781946 4.985245 1.552572 2.562144 2.560913 3.156701 3.173802 2.520461 0.000000 2.312203 1.315005 2.988751 2.530364 2.526192 1.518178 1.515506 4.379168 3.676922 0.000000 5.712753 4.452957 2.196151 1.108170 3.500324 2.185761 4.013266 2.800864 2.766112 3.481874 0.000000 4.696195 3.611333 2.182593 1.109107 2.799145 2.177813 3.391511 2.687722 3.508180 2.837580 1.781268 0.000000 3.986531 3.711483 2.180867 2.801779 1.108904 3.390617 2.176098 2.679959 3.506075 2.840428 3.813629 2.611693 0.000000 4.716955 4.577217 2.194333 3.499858 1.108129 3.997318 2.184094 2.796724 2.761666 3.475253 4.353393 3.812655 1.779845 0.000000 4.289824 3.055260 2.910848 2.186254 3.455058 1.109196 2.935156 4.332789 2.879305 2.150178 2.480515 3.089999 4.118033 4.294304 0.000000 3.942585 2.468390 3.553570 2.202136 3.962700 1.104276 3.511225 4.724536 4.169407 2.155157 2.557117 2.482913 4.170829 5.019116 1.780272 0.000000 2.303174 2.687417 3.558702 3.967650 2.201343 3.513118 1.102335 4.719932 4.185049 2.156965 5.027616 4.161053 2.471958 2.556101 3.930055 4.295194 0.000000 3.389142 3.162108 2.934128 3.477560 2.191147 2.935746 1.109132 4.351081 2.912825 2.143594 4.324518 4.128316 3.090057 2.478839 2.853658 3.924495 1.778923 0.000000 6.185020 5.503661 2.205655 2.777952 2.775955 4.197985 4.200205 1.106655 3.499611 4.513025 3.166896 2.466341 2.459682 3.166288 4.827980 4.834348 4.823568 4.840825 0.000000 6.774737 6.218209 2.204429 3.510023 2.786343 4.783648 4.278632 1.106745 2.772215 5.026644 3.817370 3.719325 3.016859 2.597054 5.074620 5.666775 4.937995 4.564118 1.788702 0.000000 7.086416 6.184754 2.204978 2.793409 3.507454 4.278224 4.794207 1.106628 2.771604 5.031552 2.605713 3.030381 3.713751 3.812105 4.551665 4.947690 5.666799 5.099320 1.788805 1.788274 0.000000 6.319050 5.729654 2.200179 3.527843 2.814225 4.153934 3.572224 2.759709 1.106447 4.421152 3.786428 4.353634 3.777466 2.557572 3.889253 5.206023 4.425288 3.203661 3.784230 2.549554 3.111478 0.000000 5.311757 4.526588 2.224340 2.847909 2.842794 2.855080 2.870451 3.508120 1.104657 3.274846 3.131919 3.884144 3.880904 3.120546 2.286738 3.874004 3.891468 2.318115 4.386020 3.797993 3.800792 1.783578 0.000000 6.643879 5.685006 2.200864 2.812878 3.527075 3.553003 4.169559 2.765816 1.106392 4.419001 2.559406 3.780116 4.352392 3.784374 3.168469 4.405352 5.219782 3.921703 3.788666 3.121649 2.555651 1.787909 1.783989 0.000000 0.991320 1.938996 5.897981 5.407531 4.957265 4.339278 3.740855 7.103832 6.675528 3.077209 6.349158 5.291601 4.823172 5.681520 4.925148 4.326000 3.282196 4.339348 6.942091 7.663109 7.879592 7.265810 6.184670 7.485217 0.000000 C8H15NO 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 0 126.0917 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.2/rA:25ON2CCCCCCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s3;s3;s2s6s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6406382 0.7849096 0.7253658 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= 4095 NPrTT= 20355 LenC2= 3959 LenP2D= 14191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.88D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.948526212616 -442.999272429943 -0.050746217327 -443.150476128838 -0.151203698895 -443.161520482025 -0.011044353187 -443.188986553148 -0.027466071123 -443.189944429110 -0.000957875962 -443.190102691614 -0.000158262504 -443.190118783023 -0.000016091408 -443.190141263529 -0.000022480506 -443.190141515475 -0.000000251946 -443.190141499294 0.000000016182 -443.190141614946 -0.000000115652 -443.190141637148 -0.000000022202 -443.190141637831 -0.000000000683 -443.190141637942 -0.000000000111 -443.190141637934 0.000000000008 -443.190141638 16 4.408945703198e+02 -2.154697591298e+03 7.092823556645e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388128. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 1.60D+02 8.57D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 5.96D+01 2.95D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 8.84D-02 3.97D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 3.29D-05 7.12D-04. 32 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 2.41D-09 5.48D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 1.25D-13 3.52D-08. 1 vectors produced by pass 6 Test12= 4.55D-15 1.28D-09 XBig12= 1.29D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.926 -2.326 87.591 -4.885 -0.595 77.700 199.968 -8.062 147.127 -17.798 -1.560 130.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT833.600S 2018-03-22T18:21:06.000+01:00 -18.78307 -14.03421 -9.93380 -9.91210 -9.89917 -9.89632 -9.89338 -9.89332 -9.88201 -9.88111 -0.95821 -0.79697 -0.75021 -0.67559 -0.67260 -0.61561 -0.58378 -0.56037 -0.49566 -0.46524 -0.43843 -0.41099 -0.40412 -0.38694 -0.38655 -0.37373 -0.36305 -0.34085 -0.33225 -0.32680 -0.31880 -0.31392 -0.30946 -0.29839 -0.27619 -0.27081 -0.26203 -0.21613 -0.20192 -0.03001 0.02769 0.07757 0.08152 0.09447 0.10475 0.11638 0.12161 0.12897 0.13426 0.14007 0.15295 0.15505 0.17072 0.17623 0.17927 0.19080 0.19686 0.20083 0.20248 0.21167 0.22207 0.23670 0.24579 0.25207 0.27832 0.28185 0.29474 0.31846 0.32534 0.34469 0.35029 0.35897 0.36332 0.37175 0.38077 0.41115 0.42883 0.44314 0.46766 0.47298 0.48114 0.48960 0.52463 0.53489 0.53967 0.55298 0.56678 0.58777 0.59966 0.62610 0.68624 0.70625 0.73050 0.76228 0.78299 0.85917 0.88050 0.90732 0.96050 0.96778 0.98839 1.00265 1.01050 1.02738 1.06648 1.07184 1.10830 1.12028 1.15717 1.17704 1.18719 1.22475 1.26699 1.27572 1.29022 1.32132 1.33910 1.43245 1.45812 1.58114 22.43442 22.54492 22.62390 22.64705 22.64932 22.66664 22.68304 22.69322 31.49481 41.44854 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.451158 -0.083585 0.367132 -0.437232 -0.436418 -0.531018 -0.547648 -0.741974 -0.755191 0.198480 0.206413 0.208327 0.208047 0.205503 0.219270 0.234939 0.266794 0.223222 0.212579 0.211893 0.211817 0.213032 0.220425 0.212905 0.363446 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.087712 -0.083585 0.367132 -0.022492 -0.022868 -0.076809 -0.057632 -0.105685 -0.108828 0.198480 0.00000 -5.17704386e-01 -1.68052842e-02 3.56961491e-02 1.23925869e+02 -2.32556594e+00 8.75913389e+01 -4.88508025e+00 -5.94993281e-01 7.77003915e+01 -23.8545 -15.8226 0.0002 0.0003 0.0004 17.8413 54.8273 143.8429 180.5812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6778 143.8366 180.5801 189.5610 230.4798 252.0565 278.5380 291.9531 328.8655 372.7700 390.3968 406.4933 414.3004 458.8825 496.9768 544.2290 665.0708 694.2603 758.7524 771.4625 851.5895 884.1781 907.5952 927.3736 942.8981 954.3586 1004.9704 1014.5506 1018.2125 1031.9531 1131.8651 1134.1436 1160.2623 1168.1394 1217.3325 1237.2940 1267.1087 1282.1889 1301.2561 1314.6229 1329.6808 1337.8441 1357.9652 1372.3752 1391.9780 1453.0347 1454.5002 1455.5719 1467.9687 1468.3844 1474.9962 1481.5267 1489.6947 1619.7114 2963.0217 2967.1127 2969.6333 2973.9484 2976.1128 2978.5575 3026.3668 3031.4450 3058.7795 3060.6192 3061.9519 3065.8624 3072.7599 3081.2123 3571.0935 3.8111 1.8391 3.2492 1.2690 1.1726 2.6903 2.3139 3.3480 2.4794 1.7632 1.8725 1.7233 1.7253 2.8931 2.5154 4.6135 3.3293 3.0582 3.0115 1.5422 4.7949 2.1289 2.1680 1.5414 1.4625 1.7644 1.4788 1.7536 1.7930 2.3012 1.1714 1.5855 1.8274 1.7030 1.5527 1.7915 1.7598 1.9513 1.3033 1.5176 1.4550 1.7818 1.6024 1.2086 1.2150 1.0751 1.0727 1.0773 1.0609 1.0768 1.0741 1.0622 1.0612 7.0468 1.0364 1.0596 1.0478 1.0635 1.0506 1.0660 1.1015 1.1011 1.0990 1.0978 1.0981 1.0987 1.0976 1.0934 1.0674 0.0067 0.0224 0.0624 0.0269 0.0367 0.1007 0.1058 0.1681 0.1580 0.1444 0.1681 0.1678 0.1745 0.3589 0.3660 0.8051 0.8676 0.8685 1.0215 0.5408 2.0488 0.9806 1.0522 0.7811 0.7661 0.9469 0.8800 1.0635 1.0952 1.4439 0.8842 1.2016 1.4494 1.3692 1.3556 1.6159 1.6647 1.8901 1.3002 1.5453 1.5157 1.8789 1.7409 1.3411 1.3871 1.3374 1.3371 1.3448 1.3470 1.3680 1.3768 1.3737 1.3876 10.8923 5.3613 5.4960 5.4442 5.5417 5.4828 5.5723 5.9441 5.9618 6.0581 6.0587 6.0657 6.0846 6.1058 6.1159 8.0198 0.0530 0.1056 0.1804 0.0045 0.0284 0.6944 0.8163 2.3587 5.2291 25.9126 19.3776 21.5871 67.8783 3.9165 14.0239 19.2412 3.2558 2.2770 0.4799 3.3356 117.0250 22.9969 1.2761 5.6532 1.1482 25.1073 2.2596 9.9351 3.2821 5.3561 0.9534 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