Gaussian 09 GINC-KIMIK2023 CBGUSER 000217313 EM64L-G09RevD.01 6-Dec-2017 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 255.16536099999985 0 1 AuxInfo=1/0/N:9,17,16,7,13,14,15,11,12,6,10,8,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.1,16.4/rA:36SP4OOO1CCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s7;;s8;s8;s4;s10s11;s10s12;s10;s13;s6;s6;s7;s7;s9;s9;s9;s13;s13;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7204.inp" -scrdir="/scratch/" chk=000217313.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 000217313 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 2 6 3 4 5 8 13 7 18 19 9 20 21 11 12 22 23 24 14 15 16 14 27 15 28 17 25 26 29 30 31 32 33 34 35 36 2.0758 1.8467 1.6688 1.6317 1.4709 1.3902 1.4586 1.5226 1.1069 1.1082 1.5284 1.1105 1.1109 1.3998 1.4042 1.0964 1.0967 1.0967 1.405 1.405 1.4941 1.3958 1.0958 1.3939 1.0877 1.5163 1.1103 1.1049 1.0902 1.0891 1.0974 1.0999 1.0993 1.0961 1.0983 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 1 3 3 4 2 2 1 1 1 7 7 18 6 6 6 9 9 20 3 3 11 7 7 7 22 22 23 14 14 15 8 8 14 8 8 15 4 4 4 17 17 25 10 10 11 10 10 12 10 10 10 31 31 32 13 13 13 34 34 35 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 3 4 5 4 5 5 8 13 7 18 19 18 19 19 9 20 21 20 21 21 11 12 12 22 23 24 23 24 24 15 16 16 14 27 27 15 28 28 17 25 26 25 26 26 11 29 29 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.2928 94.1743 102.6196 119.1932 106.6646 117.0843 114.3833 121.1586 119.6005 105.4637 109.5672 110.6933 111.7462 111.4617 107.9162 110.6175 110.7445 110.5964 109.4533 109.4487 105.8635 124.8112 113.0868 122.0204 111.8545 110.9381 111.7897 107.298 107.4778 107.2375 119.4842 119.8383 120.6765 118.2008 122.0249 119.7731 118.7239 119.6376 121.6315 107.8531 101.2986 112.4579 112.1607 112.736 109.7895 121.0536 119.8137 119.1322 120.5124 120.0217 119.4659 112.7871 111.0749 111.4562 107.0049 106.9855 107.2314 111.4892 112.6486 110.6705 107.5537 107.473 106.7389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 6 6 6 2 2 2 1 4 5 1 3 5 2 2 2 2 2 1 1 1 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 12 12 3 3 11 11 15 15 16 16 14 14 16 16 14 14 14 15 15 15 8 8 27 27 8 8 28 28 4 4 4 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 6 6 6 3 3 3 4 4 4 8 8 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 3 4 5 7 18 19 8 8 8 13 13 13 11 12 17 25 26 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 14 27 14 27 15 28 15 28 11 29 11 29 12 30 12 30 31 32 33 31 32 33 10 29 10 29 10 30 10 30 34 35 36 34 35 36 34 35 36 -82.0262 169.8549 42.2868 -170.3243 69.2578 -49.6405 169.699 -85.7933 43.7821 70.5356 -27.7948 -158.9032 -31.4548 151.7858 102.0708 -139.9941 -22.8536 -179.4774 -57.9441 59.0947 -60.4999 61.0333 178.0721 60.343 -178.1238 -61.085 60.3832 -179.8497 -60.2025 -61.9088 57.8583 177.5055 -177.5134 -57.7463 61.9009 -177.2345 2.3705 -0.7508 178.8542 177.2669 -1.7869 0.4048 -178.6489 0.1718 -179.5649 179.8037 0.0671 -0.5306 179.3978 179.8406 -0.231 175.0691 -64.809 54.7003 -5.3034 114.8185 -125.6722 0.4541 -179.8075 -179.1601 0.5783 0.2479 -179.6809 179.2819 -0.6469 158.1308 -80.8394 38.5651 47.4333 168.4631 -72.1324 -77.1111 43.9187 163.3232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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 36 36 36 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= 11026 NPrTT= 53713 LenC2= 9582 LenP2D= 29148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00258 0.00350 0.00382 0.00451 0.00510 0.00833 0.00920 0.01199 0.01543 0.01857 0.02036 0.02053 0.02076 0.02087 0.02103 0.02115 0.02124 0.02163 0.03805 0.04942 0.05152 0.05383 0.05500 0.05531 0.05588 0.05607 0.05773 0.05951 0.07174 0.07229 0.08045 0.10937 0.11612 0.11758 0.11889 0.12272 0.13466 0.13762 0.14460 0.15672 0.15845 0.15911 0.15996 0.16000 0.16000 0.16001 0.16004 0.16014 0.16019 0.16051 0.16068 0.16091 0.16931 0.19759 0.20352 0.21380 0.22028 0.22177 0.22866 0.22959 0.23033 0.24118 0.24457 0.25033 0.25495 0.27793 0.29627 0.30116 0.30262 0.31006 0.32513 0.32568 0.32714 0.32840 0.33004 0.33073 0.33234 0.33600 0.33710 0.33776 0.33977 0.34047 0.34060 0.34087 0.34156 0.34201 0.34447 0.34800 0.34919 0.35109 0.37274 0.39870 0.41530 0.42342 0.44477 0.45080 0.45276 0.46034 0.47123 0.50354 0.67991 RFO step: Lambda=-3.65430941D-08. 1 2 3 0.00141065 0.00000152 0.00000000 0.00000054 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D70 D71 D72 D73 D74 4.30779 3.61983 3.33505 3.25648 2.99714 2.70140 2.83222 2.90725 2.08127 2.08315 2.92350 2.09152 2.09112 2.67200 2.66609 2.08927 2.08761 2.08929 2.68214 2.67956 2.87124 2.66732 2.06811 2.66928 2.06840 2.88785 2.08441 2.09203 2.07290 2.07210 2.08550 2.09143 2.08967 2.09143 2.08434 2.08481 1.71031 1.68825 1.81872 2.09495 1.84802 2.02463 1.95509 2.17761 2.11321 1.88991 1.86946 1.87620 1.95736 1.94658 1.92058 1.93224 1.91454 1.91576 1.91526 1.91553 1.86948 2.15911 2.01097 2.11238 1.94117 1.92946 1.94120 1.88323 1.88409 1.88242 2.05753 2.10903 2.11661 2.06946 2.10275 2.11095 2.08123 2.08262 2.11930 1.92057 1.81036 1.91613 1.95160 1.95554 1.90411 2.12830 2.08300 2.07187 2.11740 2.08703 2.07875 1.94587 1.94265 1.94477 1.87776 1.88091 1.86826 1.91316 1.94464 1.92803 1.89318 1.88867 1.89493 -0.98258 -2.87293 1.20465 -3.14022 1.02863 -1.03490 2.90536 -1.51231 0.66802 0.96949 -0.80032 -3.02308 -0.50235 2.67983 1.79916 -2.39384 -0.36098 -3.13912 -1.02291 1.02671 -1.08008 1.03613 3.08575 1.08310 -3.08388 -1.03426 1.04810 3.13984 -1.05259 -1.06769 1.02405 3.11480 -3.11759 -1.02585 1.06490 -3.10588 0.04201 -0.00713 3.14075 3.09962 -0.03266 -0.00257 -3.13485 -0.00481 3.14155 3.12986 -0.00696 -0.00530 3.14107 -3.13994 0.00642 3.04362 -1.14273 0.94132 -0.10513 1.99171 -2.20743 0.01094 -3.13540 -3.13698 -0.00013 0.00895 -3.13740 3.14102 -0.00532 3.03453 -1.15296 0.95487 1.03238 3.12807 -1.04728 -1.11162 0.98406 3.09190 0.00001 -0.00001 -0.00005 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00007 0.00003 0.00015 -0.00004 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 -0.00003 -0.00002 0.00003 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00013 -0.00006 -0.00015 -0.00006 0.00000 -0.00009 -0.00008 -0.00002 -0.00011 0.00001 -0.00010 -0.00014 -0.00010 -0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00009 0.00005 -0.00019 0.00005 0.00001 0.00020 -0.00001 -0.00003 0.00003 0.00005 -0.00008 0.00005 -0.00001 0.00007 -0.00012 0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00006 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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-0.00007 -0.00007 -0.00005 0.00005 0.00007 -0.00002 0.00000 0.00004 0.00006 -0.00018 -0.00013 -0.00023 -0.00019 -0.00014 -0.00024 -0.00018 -0.00013 -0.00023 4.30789 3.61977 3.33485 3.25641 2.99725 2.70136 2.83217 2.90728 2.08130 2.08313 2.92347 2.09151 2.09114 2.67200 2.66609 2.08928 2.08760 2.08928 2.68213 2.67955 2.87123 2.66731 2.06811 2.66927 2.06840 2.88791 2.08441 2.09203 2.07290 2.07210 2.08550 2.09143 2.08967 2.09141 2.08434 2.08480 1.70998 1.68824 1.81895 2.09473 1.84779 2.02468 1.95524 2.17785 2.11322 1.88979 1.86953 1.87627 1.95720 1.94668 1.92062 1.93232 1.91443 1.91580 1.91528 1.91549 1.86948 2.15928 2.01084 2.11236 1.94120 1.92944 1.94121 1.88321 1.88408 1.88244 2.05752 2.10901 2.11663 2.06946 2.10279 2.11092 2.08125 2.08261 2.11929 1.92053 1.81037 1.91620 1.95165 1.95546 1.90412 2.12832 2.08299 2.07186 2.11739 2.08706 2.07873 1.94589 1.94266 1.94478 1.87774 1.88090 1.86826 1.91327 1.94457 1.92798 1.89320 1.88868 1.89492 -0.98461 -2.87476 1.20256 -3.13957 1.02949 -1.03416 2.90433 -1.51314 0.66724 0.96881 -0.80100 -3.02376 -0.50024 2.68152 1.79926 -2.39370 -0.36079 -3.13936 -1.02314 1.02644 -1.08042 1.03580 3.08539 1.08279 -3.08418 -1.03460 1.04787 3.13959 -1.05284 -1.06785 1.02387 3.11463 -3.11775 -1.02603 1.06473 -3.10619 0.04158 -0.00701 3.14076 3.09995 -0.03239 -0.00265 -3.13499 -0.00483 3.14151 3.12988 -0.00696 -0.00523 3.14111 -3.13992 0.00643 3.04350 -1.14286 0.94120 -0.10520 1.99162 -2.20750 0.01087 -3.13545 -3.13693 -0.00006 0.00893 -3.13740 3.14106 -0.00526 3.03435 -1.15310 0.95464 1.03220 3.12793 -1.04752 -1.11181 0.98393 3.09167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.005620 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 2 6 3 4 5 8 13 7 18 19 9 20 21 11 12 22 23 24 14 15 16 14 27 15 28 17 25 26 29 30 31 32 33 34 35 36 2.2796 1.9155 1.7648 1.7233 1.586 1.4295 1.4987 1.5385 1.1014 1.1024 1.547 1.1068 1.1066 1.414 1.4108 1.1056 1.1047 1.1056 1.4193 1.418 1.5194 1.4115 1.0944 1.4125 1.0946 1.5282 1.103 1.1071 1.0969 1.0965 1.1036 1.1067 1.1058 1.1067 1.103 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 1 1 1 3 3 4 2 2 1 1 1 7 7 18 6 6 6 9 9 20 3 3 11 7 7 7 22 22 23 14 14 15 8 8 14 8 8 15 4 4 4 17 17 25 10 10 11 10 10 12 10 10 10 31 31 32 13 13 13 34 34 35 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 3 4 5 4 5 5 8 13 7 18 19 18 19 19 9 20 21 20 21 21 11 12 12 22 23 24 23 24 24 15 16 16 14 27 27 15 28 28 17 25 26 25 26 26 11 29 29 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 97.9938 96.7295 104.2049 120.0319 105.8835 116.0028 112.0182 124.7679 121.0781 108.284 107.1124 107.4985 112.1484 111.5307 110.041 110.7093 109.6952 109.765 109.7361 109.7516 107.1131 123.7078 115.2204 121.0304 111.2209 110.5497 111.2225 107.901 107.9504 107.8548 117.8878 120.8382 121.2727 118.5716 120.4787 120.9487 119.2458 119.3251 121.4269 110.0407 103.7261 109.7862 111.8185 112.0444 109.0976 121.9428 119.3473 118.7094 121.3179 119.578 119.1036 111.4901 111.3059 111.4272 107.5878 107.7684 107.0435 109.6158 111.4198 110.4682 108.4715 108.2128 108.5713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 6 6 6 2 2 2 1 4 5 1 3 5 2 2 2 2 2 1 1 1 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 12 12 3 3 11 11 15 15 16 16 14 14 16 16 14 14 14 15 15 15 8 8 27 27 8 8 28 28 4 4 4 25 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 6 6 6 3 3 3 4 4 4 8 8 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 3 4 5 7 18 19 8 8 8 13 13 13 11 12 17 25 26 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 14 27 14 27 15 28 15 28 11 29 11 29 12 30 12 30 31 32 33 31 32 33 10 29 10 29 10 30 10 30 34 35 36 34 35 36 34 35 -56.2978 -164.6068 69.0211 -179.9214 58.9359 -59.2952 166.4648 -86.6488 38.2748 55.5475 -45.8551 -173.2099 -28.7823 153.543 103.0842 -137.1568 -20.6824 -179.8582 -58.6082 58.8263 -61.8841 59.3659 176.8004 62.0569 -176.6931 -59.2586 60.0519 179.8999 -60.3092 -61.1739 58.674 178.4649 -178.6247 -58.7767 61.0142 -177.9536 2.407 -0.4087 179.9519 177.595 -1.8712 -0.1475 -179.6138 -0.2758 179.9978 179.3279 -0.3985 -0.3036 179.9699 -179.9054 0.3681 174.3864 -65.4736 53.9334 -6.0234 114.1165 -126.4764 0.6266 -179.6453 -179.7357 -0.0076 0.5125 -179.7597 179.9672 -0.305 173.8659 -66.06 54.71 59.1512 179.2253 -60.0047 -63.6914 56.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:9,17,16,7,13,14,15,11,12,6,10,8,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.1,16.4/rA:36SP4OOO1CCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s7;;s8;s8;s4;s10s11;s10s12;s10;s13;s6;s6;s7;s7;s9;s9;s9;s13;s13;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.075793 0.000000 2.756474 1.668809 0.000000 2.907154 1.631745 2.647507 0.000000 3.074232 1.470885 2.680225 2.609177 0.000000 1.846663 3.057998 3.450062 4.408016 3.410210 0.000000 2.688441 4.404045 4.804549 5.539301 4.819879 1.522567 0.000000 4.122535 2.668013 1.390192 3.426807 3.198564 4.602441 6.021906 0.000000 4.101713 5.558354 5.835684 6.861130 5.709750 2.508562 1.528351 6.891693 0.000000 6.900000 5.311376 4.166418 5.812704 5.431928 7.181369 8.611566 2.782201 9.267421 0.000000 4.902686 3.143171 2.472663 3.962681 3.013773 5.139589 6.645283 1.399836 7.362654 2.438288 0.000000 5.005304 3.850087 2.331415 4.330003 4.577270 5.558856 6.853558 1.404236 7.719863 2.430148 2.452740 0.000000 3.445511 2.672295 2.930920 1.458554 3.915556 5.122059 6.116499 3.647151 7.515801 5.880682 4.526707 4.088347 0.000000 6.270089 4.516231 3.709531 5.164322 4.328157 6.451208 7.945030 2.398827 8.570296 1.404962 1.395776 2.804306 5.570395 0.000000 6.350751 5.031788 3.621218 5.453255 5.523181 6.785523 8.116549 2.407547 8.873126 1.404971 2.816597 1.393917 5.229961 2.427125 0.000000 8.392482 6.774544 5.660105 7.210546 6.794856 8.617178 10.044171 4.276271 10.623685 1.494123 3.799544 3.800703 7.240116 2.509032 2.519589 0.000000 4.756592 3.521640 3.390601 2.404667 4.523993 6.262600 7.399364 3.519349 8.718662 5.100736 4.258292 3.676715 1.516254 4.982282 4.508957 6.304837 0.000000 2.450415 3.282535 3.136744 4.752093 3.673746 1.106891 2.189115 4.123590 2.785661 6.537193 4.711960 4.946606 5.327695 5.921170 6.106055 7.932957 6.294466 0.000000 2.466717 3.106232 3.797724 4.530356 2.956637 1.108232 2.186578 4.788982 2.780682 7.240886 5.026189 5.926335 5.504880 6.328488 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1.780525 0.000000 4.572275 5.789972 5.245426 7.242925 6.358770 2.803337 2.203161 6.022004 1.105596 8.034239 6.723178 6.419682 7.497517 7.693504 7.428444 9.286942 8.290968 2.643560 3.190471 2.549332 3.111418 0.000000 5.001921 6.675708 6.508262 8.040260 7.202675 3.501827 2.193985 7.478423 1.104714 9.686715 8.158743 7.992441 8.291385 9.238692 9.089827 10.984851 9.301091 3.838424 3.830775 2.522754 2.523541 1.787055 0.000000 4.575259 5.792619 5.723008 7.354601 5.989684 2.805426 2.203188 6.554787 1.105605 8.651989 6.977319 7.271579 7.897995 8.033013 8.282851 9.922291 8.871698 3.197277 2.637266 3.111458 2.548461 1.788336 1.786537 0.000000 4.018796 3.559243 4.259611 2.060928 4.752444 5.757767 6.702319 5.172480 8.115094 7.513294 5.961254 5.707988 1.103023 7.079944 6.880208 8.889882 2.192028 5.810650 6.241156 6.480557 6.859571 8.237384 8.853908 8.541096 0.000000 2.946690 2.832164 2.973415 2.143623 4.361853 4.406682 5.334574 4.069237 6.654294 6.622593 5.144553 4.482041 1.107054 6.313497 5.800815 8.071233 2.197919 4.271325 5.071257 5.028185 5.710509 6.644652 7.406921 7.178149 1.800352 0.000000 4.961034 2.959712 2.773674 3.960690 2.347107 4.885010 6.407744 2.183292 6.937221 3.466879 1.094397 3.449893 5.049685 2.186046 3.924289 4.741498 5.139052 4.530211 4.495726 6.934404 6.905872 6.752293 8.037275 6.725412 5.937817 5.288377 0.000000 5.180423 4.261606 2.578658 4.662823 5.299659 5.152316 6.259463 2.168203 6.810130 3.464447 3.442520 1.094550 4.392872 3.910872 2.192156 4.751016 3.884985 4.213736 5.655950 6.103657 7.157529 6.190142 7.717316 7.237445 5.467233 4.068510 4.342750 0.000000 7.325046 5.333316 4.663146 6.034193 4.811556 7.056305 8.520347 3.419550 8.799301 2.178036 2.164037 3.913369 6.885968 1.096934 3.427388 2.757912 6.474382 6.474897 6.699202 8.998377 9.152280 8.392608 9.896153 8.560802 7.820161 7.195718 2.501341 5.007724 0.000000 7.490641 6.168087 4.566416 6.536772 6.774968 7.254239 8.418713 3.425764 8.704870 2.178963 3.926363 2.168925 6.442626 3.428751 1.096508 2.769530 5.556739 6.267437 7.535634 8.385704 9.353525 7.951458 9.643265 8.972552 7.491963 6.375270 5.020746 2.516684 4.340025 0.000000 9.291252 7.630880 6.260459 8.024896 7.800562 8.966745 10.236733 4.875986 10.393626 2.180610 4.653976 4.078287 8.210120 3.472696 2.668779 1.103599 7.254089 8.043833 9.005076 10.379452 11.124933 9.654966 11.386909 10.457975 9.221582 8.348633 5.620354 4.778213 3.825525 2.418189 0.000000 9.187260 7.489171 6.266608 8.174608 7.340653 8.637041 9.927809 4.866392 9.934818 2.180692 4.243623 4.485421 8.650607 2.919379 3.258224 1.106736 7.940188 7.788364 8.472277 10.251769 10.767511 9.244279 10.956322 9.818093 9.680980 8.779805 5.017318 5.386108 2.890329 3.481267 1.783515 0.000000 9.272470 7.331164 6.290509 7.663356 7.193176 9.085157 10.486129 4.872611 10.738711 2.181504 4.198328 4.538729 8.104096 2.845199 3.329325 1.105806 7.208317 8.304736 8.953413 10.761855 11.256506 10.140148 11.795479 10.668447 9.048495 8.435758 4.946687 5.463656 2.749913 3.595709 1.784819 1.779066 0.000000 5.459703 4.649145 4.379544 3.436904 5.934801 6.752827 7.762246 4.779220 8.963113 6.479516 5.763050 4.683310 2.166975 6.518418 5.610299 7.678095 1.106736 6.384112 7.355505 7.396808 8.233888 8.772422 9.743718 9.493165 2.524926 2.559651 6.178529 4.263284 7.398409 5.919489 7.741969 8.610082 7.868035 0.000000 4.856440 3.544830 2.918754 2.799912 4.704731 5.807312 7.027354 3.038581 8.063547 4.760681 4.000842 3.018133 2.187018 4.742671 3.972269 6.044876 1.102985 5.298862 6.268534 6.851144 7.610347 7.786284 8.964314 8.466455 3.112182 2.539022 4.515107 2.854612 5.653335 4.466609 6.224894 6.923023 6.289994 1.793032 0.000000 5.544744 4.102587 4.183582 2.694879 5.012461 6.856649 8.088899 4.366194 9.277538 5.900596 4.955839 4.620743 2.175218 5.675214 5.401744 7.067347 1.103234 6.572305 7.207646 7.960753 8.479822 9.156574 10.167845 9.614779 2.541512 3.109053 5.203082 4.620830 6.377270 5.936110 7.329044 7.998147 7.055143 1.790314 1.791312 0.000000 0.4623058 0.2133065 0.1734768 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 53713 LenC2= 9530 LenP2D= 28733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.40D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1431.96800577661 -1431.69663146662 0.271374309991 -1432.22899314827 -0.532361681659 -1432.49091152714 -0.261918378862 -1432.53996743676 -0.049055909618 -1432.54771204672 -0.007744609964 -1432.54866682123 -0.000954774507 -1432.54888909294 -0.000222271719 -1432.54891949518 -0.000030402234 -1432.54892508016 -0.000005584981 -1432.54880606693 0.000119013226 -1432.54880503805 0.000001028887 -1432.54880655891 -0.000001520867 -1432.54880664319 -0.000000084277 -1432.54880669267 -0.000000049476 -1432.54880669431 -0.000000001643 -1432.54880669451 -0.000000000197 -1432.54880669447 0.000000000040 -1432.54880669447 -0.000000000003 -1432.54880669 19 1.428458444804e+03 -6.455119121620e+03 2.053801261495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18360207e-01 5.54723265e-01 1.08962327e+00 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 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046110293 -0.011012126 0.029193573 0.016564314 -0.006450486 0.066066225 -0.010974722 0.012934926 0.014358281 -0.004431915 -0.028935622 -0.003292868 -0.006837498 0.023504091 -0.128273806 -0.003194486 0.013660504 -0.008164549 0.010398412 0.000483178 0.004163626 -0.015110699 0.008661309 0.012677536 0.003999187 0.004474462 -0.000412249 -0.006595707 0.000810911 -0.000479433 0.007368774 -0.000730022 -0.011797506 0.000924738 0.001081768 -0.000802479 0.002178058 -0.024007335 0.009644515 -0.003227911 0.000070877 -0.001473485 -0.003833376 0.001062943 0.004118089 -0.011530015 0.003130894 -0.001648135 -0.010219286 -0.001386038 0.001983883 0.001613321 -0.001760703 0.000912227 0.000028143 -0.003107466 0.003029900 -0.001980350 -0.000077088 -0.001837228 -0.003310151 0.000813518 -0.000454834 -0.004252359 0.004155096 0.002250410 0.005063921 0.000858868 0.002066846 -0.000200988 -0.000681909 -0.006064439 -0.004942657 0.002981245 0.005789472 0.000967944 0.000813216 -0.000636899 0.000876077 -0.000316620 0.002927665 0.002763674 -0.000777263 0.003392749 -0.001989214 0.000487326 -0.003618569 -0.003603635 0.000736415 0.003058997 -0.000931961 -0.000016572 0.004285322 -0.001335700 0.003763084 -0.002725702 -0.002221203 -0.002233422 -0.003350572 -0.000747902 -0.003327441 0.005857700 0.000055218 0.003082981 0.000425426 0.002559662 -0.002747499 -0.001169689 0.128273806 0.016309254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1432.59229962199 -1432.59275801865 -0.000458396657 -1432.59275186048 0.000006158174 -1432.59276055860 -0.000008698120 -1432.59282880903 -0.000068250435 -1432.59282623701 0.000002572020 -1432.59282940824 -0.000003171227 -1432.59282957838 -0.000000170143 -1432.59282973227 -0.000000153892 -1432.59282974803 -0.000000015755 -1432.59282974837 -0.000000000342 -1432.59282974845 -0.000000000080 -1432.59282974847 -0.000000000025 -1432.59282975 13 1.426871070243e+03 -6.344736810162e+03 1.999748553353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74113 1.22723 0.97909 1.00774 1.08523 0.89402 1.79294 1.79266 1.80739 0.21258 0.21196 0.21009 0.61334 0.62267 0.80491 0.61846 0.46150 0.91541 0.74236 1.22714 0.95629 1.02505 1.02625 0.47514 1.82920 1.82643 1.83085 0.16537 0.16650 0.16477 0.54881 0.51314 0.56853 0.41665 0.28898 0.20519 1.13241 0.85933 0.93583 0.96114 1.04178 1.16888 1.19505 0.31678 0.45310 0.48101 1.13249 0.85931 0.94336 0.95484 1.28208 1.05800 1.04278 0.51432 0.37187 0.31789 1.13275 0.85902 0.96988 1.01245 1.17543 1.18846 0.93893 0.48249 0.48857 0.32951 1.17440 0.81419 0.72390 0.77731 0.92656 0.73608 0.95436 0.15045 0.09275 0.25603 1.17430 0.81431 0.72453 0.61040 0.86746 0.86491 0.92274 0.10547 0.07811 0.16931 1.17449 0.81404 0.77354 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0.26611 0.50755 0.25963 0.50822 0.26109 0.50628 0.28486 0.50980 0.23816 0.50774 0.25392 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.001653 1.023341 -0.545304 -0.476937 -0.577477 -0.606028 -0.331547 0.365440 -0.666993 0.443605 -0.339921 -0.377138 -0.244566 -0.337310 -0.398114 -0.804998 -0.649093 0.288489 0.275409 0.218295 0.222186 0.214618 0.225804 0.216062 0.233130 0.227047 0.297888 0.251149 0.232543 0.233376 0.222644 0.232822 0.230691 0.208858 0.252035 0.238340 0.00000 -2.75785360e-01 8.31770169e-01 1.50329785e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7010 2.1141 3.8210 4.4228 -103.2253 -116.8724 -121.2782 5.1493 5.8478 -12.1200 10.5666 -3.0804 -7.4862 5.1493 5.8478 -12.1200 -209.8827 211.6081 118.1449 -68.8348 126.3144 28.3911 -95.8435 92.9038 69.4346 -13.5997 -5721.7998 -2548.0827 -967.2620 345.3931 12.0571 244.9735 -83.4480 22.7818 -14.1141 -1452.3330 -1145.8051 -607.9137 1.2933 30.1060 100.9778 0 -1432.5928297 4.42E-9 1.559E-5 7.8560293,-2.2902208,-5.5658086,3.8283822,4.3476971,-9.0109356 C01 [X(C12H19O3P1S1)] -0.2757854 0.8317702 1.5032978 @ 0.000021891 0.000022217 -0.000003475 -0.000014876 0.000013644 0.000053695 -0.000013278 -0.000096121 0.000011284 0.000004061 0.000028865 0.000021987 0.000002950 0.000009321 -0.000039059 -0.000014041 -0.000018510 -0.000024092 0.000002852 0.000021937 0.000002315 0.000020813 0.000050602 -0.000037880 0.000006294 -0.000010629 0.000000136 -0.000004233 0.000001996 -0.000003083 -0.000002863 -0.000026111 0.000013056 0.000001663 0.000007731 0.000003973 0.000009670 0.000001690 -0.000031960 -0.000007273 -0.000001839 0.000006263 0.000001795 -0.000007689 0.000002431 0.000009059 -0.000008234 -0.000002853 -0.000005223 -0.000005461 0.000012114 0.000000970 0.000006132 0.000005903 -0.000005042 0.000002021 0.000007875 -0.000008488 -0.000003632 -0.000001273 0.000004467 0.000003672 -0.000001482 -0.000002434 0.000006543 -0.000001663 -0.000003671 0.000001514 -0.000000428 -0.000005302 0.000005938 -0.000000452 0.000004909 -0.000000052 -0.000000766 -0.000001441 0.000001002 0.000001438 -0.000002555 0.000006294 -0.000003891 0.000000259 -0.000001527 -0.000000021 -0.000000239 -0.000003099 0.000000842 0.000002270 -0.000003127 0.000001214 -0.000004421 -0.000003654 0.000001923 -0.000002921 -0.000002258 0.000003623 -0.000001611 -0.000002539 0.000001705 -0.000001175 0.000001251 -0.000000884 0.000001683 0.000000399 0.000000958 0.000005480 0.000001716 0.000000528 255.16536099999985 AuxInfo=1/0/N:9,17,16,7,13,14,15,11,12,6,10,8,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.1,16.4/rA:36SP4OOO1CCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s7;;s8;s8;s4;s10s11;s10s12;s10;s13;s6;s6;s7;s7;s9;s9;s9;s13;s13;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000217313 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.16536099999985 0 1 AuxInfo=1/0/N:9,17,16,7,13,14,15,11,12,6,10,8,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.1,16.4/rA:36SP4OOO1CCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s7;;s8;s8;s4;s10s11;s10s12;s10;s13;s6;s6;s7;s7;s9;s9;s9;s13;s13;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32668.inp" -scrdir="/scratch/" chk=000217313-Freq.chk nprocshared=4 mem=3GB #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 000217313 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000059 0.083541 0.028333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.510685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.5244016450 224 508 224 73 73 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:9,17,16,7,13,14,15,11,12,6,10,8,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.1,16.4/rA:36SP4OOO1CCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s7;;s8;s8;s4;s10s11;s10s12;s10;s13;s6;s6;s7;s7;s9;s9;s9;s13;s13;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279583 0.000000 3.042038 1.764832 0.000000 3.177111 1.723252 2.783686 0.000000 3.366138 1.586016 2.843304 2.744874 0.000000 1.915534 3.174943 3.249363 4.616664 3.843501 0.000000 2.808057 4.604064 4.666144 5.882004 5.293145 1.538451 0.000000 4.447436 2.834697 1.429521 3.634715 3.392738 4.410097 5.835676 0.000000 4.228873 5.698349 5.494795 7.141887 6.184522 2.538404 1.547049 6.428309 0.000000 7.274979 5.528730 4.265083 6.080733 5.629044 7.000615 8.364674 2.838922 8.640617 0.000000 5.217715 3.296740 2.507244 4.159657 3.166959 5.087469 6.581998 1.413961 7.065370 2.475199 0.000000 5.348340 4.033348 2.398481 4.560821 4.783567 5.246012 6.512045 1.410833 7.005568 2.467389 2.458945 0.000000 3.558476 2.807539 3.220850 1.498746 4.137063 5.092897 6.165068 4.099179 7.482538 6.477898 4.971499 4.612619 0.000000 6.604015 4.690126 3.768946 5.385908 4.477315 6.365060 7.816995 2.429107 8.151192 1.419327 1.411483 2.816466 6.087416 0.000000 6.709590 5.234079 3.704168 5.706814 5.727662 6.490743 7.757384 2.435754 8.096327 1.417963 2.829896 1.412524 5.811171 2.430602 0.000000 8.790580 7.016838 5.784110 7.505867 7.004484 8.450363 9.785855 4.358287 9.952547 1.519398 3.864494 3.863385 7.880752 2.556168 2.560467 0.000000 4.844296 3.698436 3.553818 2.480189 4.888513 6.111519 7.263224 3.936372 8.447528 5.780034 4.806374 4.090968 1.528183 5.640019 5.063820 7.049428 0.000000 2.474633 3.207502 2.676158 4.645649 4.014989 1.101361 2.203957 3.690979 2.827915 6.169085 4.511950 4.346492 4.991494 5.693726 5.564424 7.597737 5.773608 0.000000 2.480785 3.217408 3.532914 4.824306 3.399878 1.102356 2.197004 4.520248 2.820542 6.966584 4.891659 5.541909 5.584111 6.154397 6.676298 8.374319 6.591983 1.805631 0.000000 2.954948 4.915765 4.821849 5.971954 5.870428 2.177042 1.106787 6.042547 2.185121 8.601428 6.978688 6.536087 5.980792 8.198652 7.828793 10.031867 7.045855 2.540981 3.104004 0.000000 2.958030 4.916735 5.333210 6.104495 5.467977 2.177780 1.106575 6.569207 2.185162 9.176341 7.220379 7.369051 6.472176 8.514260 8.638209 10.617931 7.716357 3.108919 2.532545 1.780525 0.000000 4.572276 5.789973 5.245427 7.242925 6.358771 2.803337 2.203162 6.022005 1.105596 8.034239 6.723178 6.419683 7.497518 7.693504 7.428445 9.286943 8.290968 2.643561 3.190472 2.549332 3.111418 0.000000 5.001921 6.675708 6.508262 8.040259 7.202675 3.501826 2.193985 7.478423 1.104714 9.686714 8.158742 7.992441 8.291385 9.238692 9.089827 10.984851 9.301091 3.838423 3.830774 2.522754 2.523541 1.787054 0.000000 4.575258 5.792618 5.723009 7.354600 5.989684 2.805425 2.203188 6.554787 1.105604 8.651989 6.977319 7.271580 7.897995 8.033013 8.282851 9.922291 8.871698 3.197277 2.637266 3.111458 2.548460 1.788336 1.786537 0.000000 4.018796 3.559244 4.259611 2.060929 4.752444 5.757767 6.702319 5.172480 8.115094 7.513293 5.961254 5.707988 1.103023 7.079945 6.880208 8.889883 2.192028 5.810650 6.241156 6.480557 6.859571 8.237385 8.853908 8.541096 0.000000 2.946690 2.832163 2.973415 2.143622 4.361853 4.406683 5.334573 4.069237 6.654294 6.622593 5.144553 4.482040 1.107054 6.313497 5.800816 8.071234 2.197919 4.271325 5.071256 5.028185 5.710509 6.644652 7.406920 7.178149 1.800351 0.000000 4.961033 2.959712 2.773673 3.960689 2.347107 4.885011 6.407744 2.183292 6.937221 3.466879 1.094397 3.449894 5.049685 2.186046 3.924289 4.741498 5.139052 4.530211 4.495727 6.934405 6.905872 6.752293 8.037275 6.725413 5.937817 5.288377 0.000000 5.180423 4.261605 2.578659 4.662823 5.299660 5.152316 6.259463 2.168203 6.810130 3.464447 3.442520 1.094550 4.392873 3.910873 2.192156 4.751016 3.884985 4.213737 5.655950 6.103657 7.157530 6.190143 7.717316 7.237446 5.467233 4.068510 4.342750 0.000000 7.325045 5.333315 4.663146 6.034192 4.811556 7.056304 8.520346 3.419550 8.799300 2.178036 2.164037 3.913369 6.885968 1.096934 3.427388 2.757913 6.474383 6.474897 6.699202 8.998377 9.152279 8.392608 9.896153 8.560802 7.820161 7.195718 2.501340 5.007724 0.000000 7.490640 6.168086 4.566416 6.536772 6.774968 7.254239 8.418713 3.425764 8.704870 2.178963 3.926362 2.168925 6.442626 3.428752 1.096508 2.769530 5.556739 6.267437 7.535634 8.385704 9.353524 7.951458 9.643265 8.972552 7.491963 6.375270 5.020746 2.516683 4.340026 0.000000 9.291252 7.630880 6.260459 8.024895 7.800562 8.966745 10.236733 4.875987 10.393626 2.180610 4.653976 4.078288 8.210120 3.472696 2.668779 1.103599 7.254089 8.043833 9.005076 10.379452 11.124933 9.654967 11.386909 10.457976 9.221582 8.348633 5.620353 4.778213 3.825525 2.418190 0.000000 9.187260 7.489171 6.266608 8.174608 7.340653 8.637041 9.927809 4.866392 9.934818 2.180693 4.243623 4.485421 8.650607 2.919379 3.258224 1.106736 7.940188 7.788365 8.472277 10.251770 10.767511 9.244280 10.956322 9.818094 9.680981 8.779805 5.017318 5.386108 2.890329 3.481267 1.783515 0.000000 9.272470 7.331163 6.290508 7.663356 7.193176 9.085157 10.486129 4.872611 10.738711 2.181505 4.198328 4.538729 8.104096 2.845200 3.329325 1.105807 7.208317 8.304736 8.953414 10.761855 11.256506 10.140149 11.795479 10.668448 9.048495 8.435758 4.946687 5.463656 2.749913 3.595709 1.784819 1.779066 0.000000 5.459703 4.649144 4.379544 3.436904 5.934800 6.752827 7.762246 4.779220 8.963113 6.479516 5.763051 4.683310 2.166975 6.518418 5.610300 7.678096 1.106736 6.384112 7.355505 7.396808 8.233888 8.772422 9.743718 9.493165 2.524925 2.559651 6.178529 4.263284 7.398409 5.919490 7.741969 8.610082 7.868035 0.000000 4.856439 3.544829 2.918754 2.799912 4.704730 5.807312 7.027353 3.038580 8.063547 4.760681 4.000842 3.018133 2.187018 4.742672 3.972269 6.044876 1.102985 5.298862 6.268533 6.851144 7.610346 7.786284 8.964313 8.466455 3.112181 2.539021 4.515107 2.854612 5.653336 4.466610 6.224894 6.923023 6.289994 1.793032 0.000000 5.544744 4.102587 4.183582 2.694879 5.012461 6.856649 8.088899 4.366194 9.277538 5.900596 4.955840 4.620743 2.175217 5.675215 5.401744 7.067347 1.103234 6.572306 7.207646 7.960753 8.479822 9.156574 10.167845 9.614779 2.541511 3.109053 5.203082 4.620831 6.377271 5.936111 7.329044 7.998147 7.055143 1.790314 1.791312 0.000000 C12H19O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.16536099999985 AuxInfo=1/0/N:9,17,16,7,13,14,15,11,12,6,10,8,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.1,16.4/rA:36SP4OOO1CCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s7;;s8;s8;s4;s10s11;s10s12;s10;s13;s6;s6;s7;s7;s9;s9;s9;s13;s13;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4623058 0.2133065 0.1734768 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= 11026 NPrTT= 53713 LenC2= 9530 LenP2D= 28733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.40D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1431.99711732097 -1431.35795067483 0.639166646140 -1432.08010512889 -0.722154454067 -1432.50830347742 -0.428198348524 -1432.56921684600 -0.060913368580 -1432.58910237921 -0.019885533214 -1432.59188149226 -0.002779113054 -1432.59257546919 -0.000693976924 -1432.59270412986 -0.000128660673 -1432.59272811261 -0.000023982752 -1432.59273630748 -0.000008194866 -1432.59281314105 -0.000076833574 -1432.59281141712 0.000001723930 -1432.59281363943 -0.000002222311 -1432.59281375271 -0.000000113277 -1432.59281385891 -0.000000106201 -1432.59281386281 -0.000000003901 -1432.59281386315 -0.000000000336 -1432.59281386316 -0.000000000014 -1432.59281386322 -0.000000000052 -1432.59281386 20 1.426871072413e+03 -6.344736611853e+03 1.999748323931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238474. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 4.07D+02 9.40D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.21D+02 1.75D+00. 108 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 9.26D-01 1.15D-01. 108 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.62D-04 1.88D-03. 67 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 3.54D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.18D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 8.17D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.569 5.583 170.040 -6.670 -3.773 160.241 395.673 23.538 269.724 -35.581 -4.721 355.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2187.900S Wed Dec 6 18:45:37 2017 -88.10324 -76.50783 -18.80821 -18.80025 -18.75869 -9.97185 -9.96364 -9.93812 -9.91702 -9.91299 -9.91089 -9.90974 -9.90748 -9.90636 -9.89619 -9.89453 -9.89414 -7.70356 -6.47753 -5.72728 -5.72257 -5.71226 -4.69454 -4.69345 -4.69294 -0.97632 -0.94170 -0.89113 -0.78063 -0.74440 -0.70518 -0.69468 -0.68108 -0.68064 -0.62866 -0.60355 -0.58168 -0.56258 -0.54828 -0.53649 -0.51389 -0.48043 -0.43623 -0.43209 -0.43078 -0.42674 -0.41442 -0.40069 -0.39065 -0.38585 -0.37925 -0.37612 -0.37072 -0.36522 -0.36047 -0.35305 -0.34632 -0.33801 -0.33352 -0.32376 -0.31637 -0.31129 -0.30467 -0.30301 -0.30032 -0.29410 -0.28218 -0.26013 -0.25130 -0.24662 -0.23013 -0.21946 -0.20414 -0.10050 -0.04388 -0.03557 -0.02674 -0.00763 0.01196 0.03893 0.07816 0.09140 0.09313 0.09588 0.09772 0.10274 0.10796 0.11007 0.12353 0.13367 0.14540 0.14872 0.15142 0.15618 0.15674 0.15936 0.16476 0.16793 0.17135 0.17578 0.17979 0.18257 0.18480 0.19588 0.20265 0.20813 0.21079 0.21742 0.23678 0.25031 0.25416 0.26518 0.26727 0.26949 0.27258 0.28387 0.29334 0.29403 0.29823 0.30749 0.31372 0.31863 0.32163 0.33098 0.34417 0.35037 0.35568 0.36451 0.37434 0.38136 0.38662 0.39350 0.40200 0.41433 0.42218 0.42697 0.43374 0.44085 0.44315 0.44575 0.48457 0.49397 0.50371 0.52035 0.53772 0.55115 0.57624 0.60048 0.61964 0.62444 0.62970 0.63747 0.65146 0.65773 0.68133 0.69793 0.72508 0.74175 0.76090 0.77737 0.80812 0.82967 0.83276 0.84845 0.87434 0.88312 0.89635 0.91948 0.92030 0.92831 0.95327 0.96903 0.97815 0.98887 1.01256 1.02409 1.03164 1.04697 1.05470 1.06699 1.06791 1.07413 1.08853 1.09288 1.09524 1.11441 1.17153 1.17829 1.18163 1.22532 1.24685 1.26276 1.28269 1.31864 1.37011 1.45916 1.51297 1.58857 1.74065 4.66342 4.67324 4.73471 5.13021 5.14180 5.24653 6.25042 7.33987 22.28062 22.46959 22.48728 22.52374 22.57328 22.59468 22.60655 22.62281 22.63691 22.65318 22.69594 22.77746 41.45357 41.47458 41.54514 166.60969 191.56982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.001536 1.023856 -0.545378 -0.476944 -0.577599 -0.606225 -0.331417 0.365416 -0.667013 0.443649 -0.340005 -0.377116 -0.244641 -0.337307 -0.398227 -0.804971 -0.649014 0.288517 0.275428 0.218275 0.222169 0.214622 0.225802 0.216052 0.233117 0.227053 0.297938 0.251158 0.232533 0.233438 0.222646 0.232803 0.230688 0.208842 0.252008 0.238313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P O O O C C C C C C C C C C C C 0.001536 1.023856 -0.545378 -0.476944 -0.577599 -0.042280 0.109027 0.365416 -0.010537 0.443649 -0.042067 -0.125958 0.215529 -0.104775 -0.164788 -0.118835 0.050148 0.00000 -2.69359649e-01 -5.97580945e-01 -1.61197638e+00 2.43568767e+02 5.58259044e+00 1.70039616e+02 -6.66963688e+00 -3.77285970e+00 1.60240672e+02 -11.5068 -9.3529 -6.1058 0.0014 0.0019 0.0021 10.9315 16.9223 25.7904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0353 16.8905 25.2943 30.2913 41.2284 54.4987 55.9687 73.9098 88.7244 106.4567 120.3126 136.8327 157.3444 185.8875 206.2431 222.6707 227.0657 230.7320 295.1447 309.2275 324.3139 339.9717 353.2298 363.7120 408.3704 410.8814 434.9181 494.8606 524.6037 579.8827 634.8449 647.4797 674.6069 710.9608 753.1892 762.9090 801.4556 824.3275 828.7324 840.3663 860.4699 864.5093 898.6111 948.4614 973.1361 987.1755 1004.3275 1007.9648 1040.6503 1041.6460 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1.2289 1.2482 3.1099 1.0888 1.0428 1.0739 1.0472 1.0519 1.0423 1.1000 1.0685 1.0810 2.4281 6.5379 6.3310 1.0374 1.0352 1.0370 1.0598 1.0610 1.0574 1.1012 1.0974 1.1037 1.1017 1.0994 1.0989 1.0967 1.1028 1.1098 1.0897 1.0893 1.0953 1.0963 0.0002 0.0005 0.0004 0.0020 0.0030 0.0029 0.0046 0.0139 0.0231 0.0219 0.0348 0.0436 0.0663 0.1366 0.0915 0.0330 0.1868 0.0423 0.2776 0.2708 0.2318 0.3560 0.3644 0.2958 0.3943 0.2969 1.2338 0.5103 0.7387 1.5614 1.6348 1.6923 1.4116 0.9549 0.3603 1.8212 0.4238 0.5743 2.6367 0.5306 0.5150 1.7443 0.9159 0.7042 0.7519 0.8047 1.5685 1.7585 5.1897 2.0293 0.9968 0.8022 1.5550 1.5454 0.9491 1.1766 2.0657 1.0621 1.2260 3.0575 1.0926 1.0576 1.0762 1.2819 1.4616 1.3062 6.4027 1.3632 1.4012 1.4389 3.6297 1.3602 1.3066 1.3646 1.3357 1.3484 1.3383 1.4128 1.3881 1.4065 3.1843 9.7076 9.7284 5.4159 5.4195 5.4634 5.6006 5.6321 5.7415 6.0126 6.0351 6.1538 6.1605 6.1578 6.1567 6.1551 6.2921 6.3712 6.2750 6.2820 6.4478 6.4653 1.3648 0.2716 0.4495 0.2491 2.3310 0.2625 1.0869 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