Gaussian 09 GINC-KIMIK2020 CBGUSER 000118527 EM64L-G09RevD.01 3-Oct-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 190.13389999999993 1 1 AuxInfo=1/0/N:7,15,13,14,11,12,5,6,9,10,4,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.4/rA:35OON4CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s6;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s1;s2;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24421.inp" -scrdir="/scratch/" chk=000118527.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 000118527 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 31 10 32 4 5 6 7 8 16 17 9 18 19 10 20 21 22 23 24 11 12 25 26 27 28 13 29 14 30 15 33 15 34 35 1.423 0.9866 1.4254 0.9862 1.5403 1.5318 1.5325 1.5124 1.5053 1.122 1.1154 1.5402 1.1146 1.1229 1.5395 1.1165 1.1195 1.1031 1.1136 1.1118 1.4029 1.404 1.1099 1.1093 1.1098 1.1086 1.398 1.0905 1.3971 1.0888 1.3984 1.0927 1.3994 1.0924 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 4 5 5 6 3 3 3 8 8 16 3 3 3 9 9 18 3 3 3 10 10 20 3 3 3 22 22 23 4 4 11 1 1 1 5 5 25 2 2 2 6 6 27 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 32 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 11 12 12 5 25 26 25 26 26 6 27 28 27 28 28 13 29 29 14 30 30 15 33 33 15 34 34 14 35 35 111.3522 111.259 109.7134 109.0047 109.7515 109.6353 109.3369 109.3853 113.508 108.1831 108.9135 109.5701 110.4072 105.9599 115.0924 109.316 107.8276 108.7548 108.915 106.6039 115.3341 109.3073 107.9739 108.5211 109.7228 105.5375 111.8618 110.8762 110.8543 108.1611 107.6879 107.2141 119.9994 120.0709 119.8543 110.9401 103.7777 111.0661 113.0942 109.5654 108.2735 110.7206 104.2379 111.2606 112.6423 109.715 108.153 119.9371 120.7001 119.3499 119.9128 120.8333 119.2362 120.1728 119.8816 119.9421 120.1899 119.9492 119.8573 119.9206 120.0551 120.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 31 31 31 32 32 32 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 11 11 8 8 29 29 8 8 30 30 11 11 33 33 12 12 34 34 1 1 1 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 25 26 6 27 28 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 11 12 11 12 11 12 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 13 29 13 29 14 30 14 30 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 35 -91.1746 147.0725 30.942 -100.3883 138.2371 21.9012 -173.0403 65.1333 -49.6052 -52.978 -174.8043 70.4571 66.8019 -55.0245 -169.763 -48.8966 73.8098 -170.6723 -168.574 -45.8676 69.6503 71.5133 -165.7804 -50.2624 -163.7928 -41.2278 73.1058 -43.6823 78.8828 -166.7836 76.2009 -161.234 -46.9004 -59.0241 61.8037 -179.2342 -179.4107 -58.5829 60.3792 60.5231 -178.6491 -59.687 -89.3217 93.8416 31.7288 -145.1079 148.0642 -28.7725 -58.0407 58.0879 178.9724 178.9531 -64.9183 55.9662 63.1453 179.2739 -59.8417 -48.8538 67.4231 -172.0415 -171.8372 -55.5604 64.975 73.3153 -170.4079 -49.8725 -178.0842 0.5961 -1.2406 177.4397 178.0182 -0.4398 1.1768 -177.2811 0.4471 179.7624 -178.2509 1.0643 -0.3195 -179.6275 178.1631 -1.1449 0.4122 179.6854 -178.9026 0.3706 -0.4761 -179.7495 178.8326 -0.4409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7977 LenP2D= 26547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.87D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00288 0.00295 0.00335 0.00462 0.00555 0.00596 0.00732 0.00915 0.01572 0.02069 0.02086 0.02102 0.02103 0.02109 0.02112 0.02115 0.02120 0.03607 0.03737 0.04355 0.04492 0.04797 0.04985 0.05077 0.05253 0.05669 0.05790 0.05935 0.06080 0.06199 0.06327 0.06395 0.08766 0.08863 0.09105 0.11149 0.11523 0.12231 0.12813 0.13067 0.13643 0.13943 0.15225 0.15717 0.15982 0.15996 0.15998 0.16000 0.16027 0.16046 0.16146 0.16218 0.16596 0.17632 0.21082 0.21994 0.22014 0.22971 0.23568 0.24733 0.26033 0.26732 0.27559 0.27727 0.28398 0.29752 0.31031 0.31324 0.31536 0.31712 0.31992 0.32003 0.32143 0.32222 0.32385 0.32553 0.32669 0.32720 0.32804 0.33100 0.33911 0.34480 0.34508 0.34541 0.34755 0.34944 0.41089 0.41348 0.41643 0.41726 0.42324 0.43840 0.45531 0.45688 0.45893 0.46540 0.50176 0.50697 RFO step: Lambda=-2.27585975D-07. 1 2 3 0.00144550 0.00000207 0.00000000 0.00000199 0.00000010 0.00000010 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 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 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.76527 1.86911 2.76361 1.86914 2.97999 2.92442 2.92538 2.90614 2.85961 2.08209 2.08655 2.89656 2.08803 2.08208 2.89777 2.08642 2.07984 2.07751 2.07572 2.07580 2.68583 2.68466 2.09436 2.09662 2.09519 2.09693 2.66767 2.07280 2.66745 2.07430 2.67254 2.06851 2.67289 2.06863 2.06879 1.93584 1.93610 1.90951 1.90123 1.91352 1.91076 1.91979 1.90890 2.01426 1.81685 1.83195 1.94098 1.93878 1.91373 2.03557 1.86855 1.84449 1.87549 1.93055 1.90584 2.03662 1.86546 1.85093 1.88249 1.92944 1.89414 1.88443 1.88235 1.87896 1.94861 1.91761 1.94904 2.10156 2.10484 2.07466 1.90391 1.93557 1.95013 1.94861 1.84555 1.87853 1.90813 1.93409 1.95049 1.94976 1.84273 1.87699 2.10374 2.09459 2.08457 2.10521 2.09656 2.08103 2.09560 2.09230 2.09516 2.09443 2.09348 2.09517 2.09228 2.09561 2.09512 -2.86997 1.26009 -0.83578 -2.87622 1.25048 -0.84266 -3.01718 1.13394 -0.87691 -0.92902 -3.06108 1.21126 1.15928 -0.97279 -2.98363 -0.69891 1.40118 -2.85183 -2.78120 -0.68111 1.34906 1.40400 -2.77910 -0.74893 -2.81994 -0.71247 1.30597 -0.73255 1.37491 -2.88983 1.37208 -2.80363 -0.78519 -0.97419 1.13396 -3.04364 -3.07467 -0.96652 1.13906 1.10940 -3.06563 -0.96005 -1.56373 1.64876 0.50044 -2.57026 2.63715 -0.43355 -0.95908 1.18627 -3.05884 -3.05546 -0.91011 1.12796 1.14880 -2.98903 -0.95096 -0.97699 1.17020 -3.07780 -3.07541 -0.92822 1.10696 1.13941 -2.99658 -0.96140 -3.10290 0.01264 -0.03099 3.08456 3.10015 -0.01145 0.02837 -3.08323 0.01166 3.13631 -3.10404 0.02061 -0.00639 -3.13225 3.10548 -0.02039 0.01080 3.13224 -3.11382 0.00762 -0.01343 -3.13487 3.11243 -0.00902 0.00007 0.00002 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00005 0.00005 -0.00001 -0.00006 -0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00008 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00008 -0.00001 -0.00004 -0.00005 -0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00002 0.00013 -0.00044 -0.00032 -0.00016 -0.00005 -0.00024 -0.00012 0.00021 0.00012 0.00010 0.00001 -0.00007 0.00010 -0.00019 -0.00001 0.00005 -0.00012 0.00014 -0.00003 0.00010 0.00002 0.00013 0.00001 -0.00086 0.00014 0.00015 0.00014 0.00025 -0.00001 0.00005 0.00010 0.00004 -0.00002 0.00007 -0.00001 0.00001 0.00009 -0.00009 -0.00013 0.00001 0.00005 0.00011 -0.00008 0.00007 -0.00007 0.00005 0.00000 0.00008 0.00000 0.00007 0.00001 0.00005 0.00001 0.00000 0.00021 0.00030 0.00047 -0.00025 -0.00020 -0.00020 -0.00012 0.00030 0.00008 -0.00007 0.00044 -0.00004 -0.00015 -0.00025 0.00034 -0.00005 -0.00019 0.00003 0.00030 -0.00050 0.00028 -0.00039 -0.00009 0.00024 0.00007 -0.00016 -0.00004 -0.00008 -0.00003 -0.00020 -0.00011 0.00046 0.00009 -0.00010 0.00004 0.00007 0.00029 -0.00020 -0.00040 0.00002 0.00020 0.00016 -0.00003 -0.00004 -0.00023 0.00010 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00501 -0.00475 -0.00506 0.00266 0.00286 0.00286 -0.00022 -0.00017 -0.00004 -0.00034 -0.00029 -0.00016 -0.00024 -0.00020 -0.00006 -0.00005 0.00017 -0.00052 0.00009 0.00031 -0.00038 -0.00008 0.00014 -0.00055 -0.00060 -0.00041 -0.00081 -0.00030 -0.00011 -0.00051 -0.00039 -0.00020 -0.00060 0.00360 0.00329 0.00377 0.00322 0.00291 0.00339 0.00336 0.00305 0.00353 0.00144 0.00095 0.00138 0.00089 0.00092 0.00043 -0.00005 0.00009 0.00014 -0.00023 -0.00009 -0.00004 0.00019 0.00033 0.00038 0.00046 0.00038 0.00037 0.00060 0.00053 0.00051 0.00061 0.00053 0.00051 -0.00001 0.00006 0.00046 0.00053 0.00000 0.00014 -0.00048 -0.00035 -0.00019 -0.00004 -0.00026 -0.00011 0.00023 0.00013 0.00010 0.00000 -0.00007 0.00015 -0.00022 0.00000 0.00005 -0.00016 0.00015 -0.00006 2.76538 1.86913 2.76373 1.86914 2.97913 2.92456 2.92553 2.90628 2.85986 2.08208 2.08661 2.89666 2.08807 2.08205 2.89784 2.08642 2.07985 2.07760 2.07563 2.07568 2.68585 2.68472 2.09447 2.09654 2.09526 2.09685 2.66772 2.07279 2.66753 2.07430 2.67261 2.06852 2.67293 2.06864 2.06880 1.93605 1.93640 1.90997 1.90098 1.91332 1.91056 1.91968 1.90920 2.01434 1.81678 1.83239 1.94094 1.93863 1.91348 2.03591 1.86850 1.84430 1.87552 1.93084 1.90533 2.03689 1.86507 1.85085 1.88273 1.92951 1.89399 1.88439 1.88227 1.87893 1.94840 1.91750 1.94950 2.10165 2.10474 2.07470 1.90398 1.93586 1.94993 1.94821 1.84557 1.87873 1.90829 1.93406 1.95045 1.94953 1.84283 1.87703 2.10371 2.09460 2.08459 2.10521 2.09662 2.08097 2.09563 2.09230 2.09513 2.09441 2.09348 2.09518 2.09227 2.09560 2.09514 -2.87499 1.25534 -0.84084 -2.87356 1.25334 -0.83980 -3.01740 1.13376 -0.87695 -0.92936 -3.06137 1.21110 1.15903 -0.97298 -2.98370 -0.69896 1.40135 -2.85235 -2.78111 -0.68080 1.34868 1.40392 -2.77896 -0.74947 -2.82054 -0.71289 1.30515 -0.73286 1.37480 -2.89034 1.37169 -2.80383 -0.78579 -0.97059 1.13725 -3.03987 -3.07145 -0.96361 1.14246 1.11276 -3.06259 -0.95652 -1.56229 1.64971 0.50181 -2.56938 2.63807 -0.43312 -0.95913 1.18636 -3.05870 -3.05569 -0.91020 1.12792 1.14899 -2.98870 -0.95058 -0.97653 1.17059 -3.07744 -3.07481 -0.92769 1.10746 1.14002 -2.99605 -0.96089 -3.10292 0.01270 -0.03053 3.08509 3.10015 -0.01132 0.02789 -3.08358 0.01147 3.13627 -3.10430 0.02050 -0.00616 -3.13213 3.10557 -0.02039 0.01073 3.13239 -3.11404 0.00762 -0.01337 -3.13504 3.11258 -0.00908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000022 0.008270 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.728889e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 31 10 32 4 5 6 7 8 16 17 9 18 19 10 20 21 22 23 24 11 12 25 26 27 28 13 29 14 30 15 33 15 34 35 1.4633 0.9891 1.4624 0.9891 1.5769 1.5475 1.548 1.5379 1.5132 1.1018 1.1042 1.5328 1.1049 1.1018 1.5334 1.1041 1.1006 1.0994 1.0984 1.0985 1.4213 1.4207 1.1083 1.1095 1.1087 1.1096 1.4117 1.0969 1.4116 1.0977 1.4142 1.0946 1.4144 1.0947 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 4 4 4 5 5 6 3 3 3 8 8 16 3 3 3 9 9 18 3 3 3 10 10 20 3 3 3 22 22 23 4 4 11 1 1 1 5 5 25 2 2 2 6 6 27 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 32 5 6 7 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 11 12 12 5 25 26 25 26 26 6 27 28 27 28 28 13 29 29 14 30 30 15 33 33 15 34 34 14 35 35 110.9153 110.9302 109.4068 108.9324 109.6365 109.4783 109.9961 109.3719 115.4086 104.0978 104.963 111.2098 111.0841 109.6489 116.6293 107.0601 105.6815 107.4579 110.6122 109.1964 116.6897 106.8832 106.0508 107.8586 110.5486 108.5264 107.9699 107.8506 107.6567 111.647 109.8711 111.672 120.4103 120.5982 118.8695 109.0862 110.9002 111.734 111.647 105.742 107.632 109.3275 110.8152 111.7547 111.7132 105.5807 107.5436 120.5353 120.011 119.437 120.6197 120.1243 119.234 120.069 119.8801 120.0438 120.0018 119.9476 120.0445 119.8788 120.0696 120.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 31 31 31 32 32 32 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 12 12 4 4 11 11 8 8 29 29 8 8 30 30 11 11 33 33 12 12 34 1 1 1 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 25 26 6 27 28 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 11 12 11 12 11 12 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 13 29 13 29 14 30 14 30 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 -164.4374 72.1978 -47.8866 -164.7954 71.6473 -48.2808 -172.8717 64.9699 -50.2431 -53.2287 -175.3871 69.3999 66.4218 -55.7366 -170.9497 -40.0444 80.2817 -163.3978 -159.3509 -39.0248 77.2957 80.443 -159.2309 -42.9104 -161.5709 -40.8218 74.8263 -41.9723 78.7768 -165.5751 78.6145 -160.6364 -44.9882 -55.8171 64.9712 -174.3877 -176.1657 -55.3774 65.2636 63.5638 -175.6479 -55.0069 -89.5951 94.4667 28.6729 -147.2652 151.0974 -24.8407 -54.951 67.9685 -175.2585 -175.0648 -52.1453 64.6276 65.8214 -171.2591 -54.4861 -55.9772 67.0478 -176.3452 -176.2081 -53.1831 63.4239 65.2836 -171.6913 -55.0844 -177.7833 0.7243 -1.7757 176.732 177.6252 -0.6562 1.6253 -176.6561 0.668 179.697 -177.8482 1.1809 -0.366 -179.465 177.9307 -1.1683 0.6188 179.4642 -178.4086 0.4368 -0.7692 -179.6149 178.3289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:7,15,13,14,11,12,5,6,9,10,4,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.4/rA:35OON4CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s6;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s1;s2;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681237 0.000000 3.003329 2.924620 0.000000 3.403363 4.424664 1.540280 0.000000 2.442020 3.150316 1.531831 2.512116 0.000000 4.463638 2.440160 1.532536 2.501704 2.504576 0.000000 2.841213 2.857794 1.512415 2.496869 2.483580 2.484900 0.000000 4.651498 5.007808 2.547142 1.505273 3.872777 2.926544 3.068493 0.000000 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3.963616 4.058544 3.301779 5.464200 3.922449 5.319276 2.037885 6.076397 5.551357 6.570305 6.924899 7.765949 7.921030 3.200402 4.402644 4.138743 3.570342 5.868451 6.043747 4.743738 3.020284 4.434462 2.496533 2.366295 5.943843 7.153875 4.869290 6.762428 0.000000 5.856254 0.989104 3.977400 5.498268 4.105902 3.305305 3.896456 6.068554 5.510670 2.037283 6.697373 6.498432 7.594181 7.421689 7.921085 6.066857 5.852116 4.282901 3.380768 4.143354 3.572029 4.360410 4.719507 2.980078 6.303038 5.757623 2.491520 2.368154 6.760119 6.407589 6.734619 0.000000 6.742683 7.384739 5.526013 4.720333 6.937822 5.904753 5.125468 3.449732 7.240322 7.263428 2.174992 3.919299 1.094606 3.440575 2.179070 4.780558 5.541390 7.510142 7.482674 6.167060 5.167282 4.176473 5.297995 5.972761 7.088752 8.345376 8.077232 7.567234 2.496150 5.016142 7.352036 8.254672 0.000000 7.931587 7.222174 5.577953 4.722738 6.862667 5.056549 6.216459 3.450305 7.580981 6.331576 3.920715 2.175668 3.440600 1.094674 2.179299 5.527239 4.768728 6.778214 7.615804 4.579208 4.492801 5.560978 6.872321 6.913745 7.169637 8.552904 6.967058 6.156457 5.016761 2.494194 8.716912 7.972238 4.345793 0.000000 8.246315 7.985631 6.324187 5.449564 7.786167 6.162892 6.394828 3.937168 8.341136 7.502501 3.440102 3.439362 2.179474 2.179339 1.094759 5.923097 5.925379 8.040253 8.434753 6.084953 5.354542 5.465856 6.875870 7.156721 8.039016 9.421831 8.317486 7.480064 4.340485 4.338850 8.961966 8.778957 2.510815 2.510585 0.000000 0.8266659 0.3672224 0.3032481 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= 188 188 188 188 189 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7947 LenP2D= 26375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.08D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.053337720553 -673.099989781423 -0.046652060870 -673.298277686225 -0.198287904802 -673.310844849621 -0.012567163397 -673.314925191402 -0.004080341780 -673.315981791537 -0.001056600135 -673.316003633346 -0.000021841809 -673.316005482107 -0.000001848761 -673.316101075716 -0.000095593609 -673.316101255534 -0.000000179818 -673.316101262359 -0.000000006825 -673.316101376313 -0.000000113954 -673.316101380310 -0.000000003997 -673.316101380544 -0.000000000233 -673.316101380545 -0.000000000002 -673.316101381 15 6.703295683642e+02 -3.682712707135e+03 1.273777958207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70054112e+00 8.27581072e-01 1.44344796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 1 -0.005091412 -0.012637605 -0.026571202 -0.010522576 0.008576185 -0.026300589 -0.007172096 0.002546218 0.000307289 0.006386749 -0.022870810 0.007621080 -0.023511868 0.004611364 0.007886164 0.015466925 0.018405992 0.010275475 -0.001371619 -0.005413049 -0.035599490 -0.010725822 -0.003557943 0.003728401 0.005844791 -0.002485177 0.015827676 -0.004338854 -0.003184640 0.016045217 -0.000121585 -0.004283446 -0.006267787 0.000600810 0.001804546 0.004648223 0.005755889 -0.004449918 -0.011976364 0.007020678 0.007762457 0.009412715 0.012336407 0.003641758 -0.002041149 -0.000789037 0.013635564 0.000072885 -0.003115626 0.006044495 -0.006504728 0.006003667 -0.001099032 -0.004276050 0.010435546 -0.005265764 0.003580702 -0.004426667 -0.004153706 -0.006258039 -0.008970759 -0.006966671 0.002180897 0.000403764 0.001958969 0.008053370 0.003271412 0.006368142 0.010238438 0.004671708 -0.004107947 0.010719020 -0.005749849 0.005892758 0.004594052 0.002395113 0.004030395 0.004681574 0.007219118 0.001277378 0.003628797 0.002743160 -0.003613598 0.004819750 -0.002288963 -0.002649303 -0.001824396 -0.002809753 0.000909409 0.004701624 -0.000221731 -0.001475764 -0.002697893 -0.002132245 0.000539954 -0.002834526 0.000701117 -0.000648240 -0.001065245 0.000867979 0.000725904 0.001265225 0.001235627 0.000131126 -0.000071117 0.035599490 0.008629433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.333761786892 -673.333771659730 -0.000009872838 -673.333771560259 0.000000099471 -673.333771738896 -0.000000178637 -673.333771747703 -0.000000008807 -673.333771749645 -0.000000001942 -673.333771749709 -0.000000000064 -673.333771749736 -0.000000000028 -673.333771750 8 6.698975848185e+02 -3.654828385644e+03 1.260352792038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.901845 -18.901073 -14.257383 -10.096756 -10.096646 -10.093958 -10.092132 -10.087047 -10.050122 -10.043394 -10.028040 -10.026407 -10.020133 -10.019441 -10.019134 -1.074475 -1.069601 -1.046844 -0.899755 -0.852345 -0.843753 -0.823738 -0.792508 -0.775502 -0.748511 -0.726478 -0.677840 -0.664344 -0.649298 -0.623547 -0.615973 -0.600002 -0.592808 -0.582142 -0.568045 -0.550742 -0.547872 -0.523598 -0.523313 -0.506445 -0.503144 -0.495375 -0.492225 -0.487664 -0.481523 -0.478340 -0.476533 -0.475378 -0.439544 -0.424244 -0.418869 -0.415412 -0.411673 -0.363830 -0.363086 -0.344823 -0.343300 -0.172199 -0.154957 -0.115209 -0.103416 -0.076429 -0.072738 -0.064151 -0.057073 -0.052496 -0.039320 -0.031937 -0.023420 -0.015735 -0.008089 -0.004561 0.001587 0.006956 0.011538 0.014612 0.018981 0.030602 0.034674 0.041633 0.046156 0.054890 0.063135 0.065046 0.072064 0.079092 0.090303 0.094060 0.097819 0.111974 0.130359 0.134494 0.143472 0.160128 0.163001 0.173415 0.179909 0.184633 0.189087 0.196667 0.200149 0.206365 0.216644 0.221981 0.224129 0.237401 0.243831 0.253290 0.261759 0.274698 0.278834 0.285997 0.295668 0.301854 0.313577 0.315803 0.328372 0.332012 0.350126 0.363992 0.380751 0.388820 0.418214 0.435000 0.460629 0.505106 0.507649 0.517789 0.524019 0.544029 0.549729 0.558966 0.567569 0.593347 0.610074 0.630888 0.644503 0.676381 0.707570 0.731900 0.746439 0.756727 0.773028 0.791265 0.798815 0.808924 0.823245 0.832873 0.861321 0.885297 0.912520 0.919629 0.923373 0.944655 0.958085 0.972886 0.981447 0.991980 1.002566 1.028734 1.057888 1.061367 1.088104 1.112039 1.129167 1.143691 1.168407 1.196755 1.218872 1.234272 1.256686 1.377885 1.452133 1.535589 1.569229 22.215631 22.327809 22.382245 22.416692 22.434353 22.438897 22.471041 22.494884 22.508950 22.550491 22.561128 22.659821 31.326354 41.332649 41.339710 29.119003 29.118970 22.050319 15.959256 15.959397 15.956672 15.956581 15.956354 15.954548 15.954987 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85957 0.93940 0.91628 1.28464 1.09347 1.07035 0.49416 0.33395 0.35302 1.13231 0.85957 0.93969 0.91517 1.25128 1.15725 1.04005 0.45488 0.39668 0.32949 1.15954 0.83075 0.83264 0.79296 0.97784 0.97974 1.00105 0.18008 0.18050 0.15748 1.17437 0.81396 0.73211 0.74113 0.84703 0.84448 0.92710 0.04570 0.16696 0.25899 1.17435 0.81410 0.73765 0.62799 0.74794 0.92051 0.95599 0.07052 0.05447 0.18912 1.17436 0.81408 0.73856 0.62549 0.93219 0.74708 0.94240 0.13124 0.01586 0.19594 1.17428 0.81410 0.73522 0.75285 0.98918 1.01619 0.67290 0.21177 0.22603 0.03857 1.17433 0.81398 0.74704 0.40138 0.86752 0.83601 0.89996 -0.14242 0.09583 -0.15356 1.17437 0.81422 0.73964 0.65742 0.96630 0.85840 0.76977 0.20485 0.10684 0.06562 1.17438 0.81423 0.74091 0.64473 0.91408 0.93166 0.74801 0.15044 0.16595 0.04665 1.17440 0.81401 0.75335 0.56208 0.91973 0.80437 0.88411 0.07330 0.22986 0.16649 1.17440 0.81402 0.75329 0.55354 0.91932 0.79490 0.89494 0.09001 0.20341 0.18221 1.17442 0.81411 0.75718 0.54098 0.90803 0.79095 0.90386 0.02779 0.17341 0.13833 1.17442 0.81412 0.75711 0.53817 0.90850 0.79403 0.90036 0.03306 0.21189 0.10169 1.17445 0.81413 0.76006 0.54857 0.94323 0.77709 0.87287 0.14536 0.16132 0.01956 0.50937 0.18844 0.51364 0.21772 0.51158 0.23955 0.50815 0.19584 0.51171 0.23300 0.50881 0.19941 0.51051 0.22511 0.50201 0.19024 0.50084 0.17903 0.51474 0.25827 0.50932 0.24735 0.51488 0.27109 0.50907 0.24796 0.51495 0.23281 0.51587 0.25192 0.47783 0.13146 0.47778 0.13175 0.51285 0.23508 0.51303 0.23585 0.51246 0.23051 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 O O N 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 H -0.477159 -0.476349 -0.092587 -0.551839 -0.292647 -0.317200 -0.631091 0.459911 -0.357437 -0.331042 -0.381693 -0.380031 -0.229059 -0.233335 -0.216638 0.302185 0.268642 0.248865 0.296004 0.255288 0.291788 0.264382 0.307753 0.320129 0.226991 0.243324 0.214033 0.242969 0.252240 0.232207 0.390713 0.390473 0.252062 0.251119 0.257029 1.00000 -2.14078601e+00 2.64991273e-01 6.03650430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4413 0.6735 1.5343 5.6935 -48.7787 -62.8897 -81.2784 1.7607 -3.8882 4.3724 15.5369 1.4259 -16.9628 1.7607 -3.8882 4.3724 -0.8507 35.2991 24.7503 -85.2166 2.8808 5.3583 7.6284 5.2920 -4.5286 14.3615 -2493.6117 -807.6234 -524.6117 147.5678 -106.8993 57.1823 -31.2584 -80.9301 -24.4029 -486.1476 -567.6359 -260.6220 16.8123 21.4918 16.7568 0 -673.3337717 6.313E-9 2.638E-5 11.5512874,1.060151,-12.6114384,1.309054,-2.8907862,3.250753 C01 [X(C12H20N1O2)] -1.8693523 0.3710858 0.8275034 @ -0.000063244 -0.000029492 -0.000040164 -0.000076904 0.000010724 -0.000000779 -0.000021648 0.000007090 0.000041074 0.000023004 0.000054090 -0.000012150 0.000084505 -0.000038044 0.000019863 -0.000060749 -0.000030373 0.000046405 -0.000052187 -0.000039688 -0.000008839 0.000010149 -0.000038682 -0.000000146 -0.000039164 0.000028724 0.000042431 0.000078057 0.000012275 -0.000010340 -0.000026569 0.000002579 -0.000006132 -0.000010164 0.000038872 0.000004702 0.000005809 -0.000012297 0.000000617 0.000005959 0.000007429 0.000010910 0.000017223 0.000000327 0.000003622 -0.000008552 0.000014318 0.000006508 -0.000011304 -0.000015284 0.000011688 -0.000022043 0.000032231 -0.000012954 -0.000019111 0.000020243 0.000020850 0.000014665 -0.000013214 -0.000022410 0.000018302 0.000020425 0.000001730 0.000028795 -0.000026279 -0.000025830 0.000029324 -0.000001901 -0.000003593 0.000043643 -0.000005733 0.000007700 0.000010232 0.000012032 0.000020090 0.000018067 0.000007611 -0.000024302 -0.000006261 -0.000019685 -0.000004506 -0.000023353 -0.000006402 -0.000020809 -0.000009856 0.000014017 0.000002068 0.000008701 0.000009464 -0.000003133 0.000025939 -0.000039380 0.000003002 0.000024880 0.000015103 -0.000046991 0.000003717 -0.000003271 0.000003971 0.000001781 0.000006982 -0.000001287 -0.000001643 0.000005187 -0.000002867 190.13389999999993 AuxInfo=1/0/N:7,15,13,14,11,12,5,6,9,10,4,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.4/rA:35OON4CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s6;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s1;s2;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000118527 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 1 1 AuxInfo=1/0/N:7,15,13,14,11,12,5,6,9,10,4,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.4/rA:35OON4CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s6;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s1;s2;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16519.inp" -scrdir="/scratch/" chk=000118527-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 000118527 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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| 0.000281 0.000075 0.048973 0.015203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.2442438938 190 440 190 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 190.13389999999993 AuxInfo=1/0/N:7,15,13,14,11,12,5,6,9,10,4,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.4/rA:35OON4CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s6;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s1;s2;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.030257 0.000000 2.990888 3.006763 0.000000 3.242897 4.527099 1.576942 0.000000 2.440822 3.290237 1.547536 2.550168 0.000000 4.492850 2.444294 1.548045 2.543085 2.527642 0.000000 2.979807 2.953138 1.537864 2.545920 2.527358 2.518096 0.000000 4.529930 5.116613 2.612358 1.513239 3.932950 3.010131 3.147481 0.000000 1.463320 4.713739 2.621202 2.928967 1.532792 3.913645 3.305819 4.422387 0.000000 5.133728 1.462439 2.623034 3.941262 2.934535 1.533433 3.277588 4.537215 4.467302 0.000000 4.847100 5.750486 3.459871 2.547016 4.822962 4.029770 3.369318 1.421282 5.146521 5.477157 0.000000 5.771904 5.629698 3.504446 2.548868 4.760719 3.313951 4.277880 1.420661 5.415433 4.778575 2.447057 0.000000 6.244421 6.704386 4.723924 3.845630 6.156821 5.004478 4.571981 2.460004 6.549436 6.419983 1.411670 2.824825 0.000000 6.987172 6.603346 4.757927 3.847248 6.108996 4.450091 5.279246 2.460396 6.763055 5.837269 2.826209 1.411553 2.448209 0.000000 7.189385 7.084177 5.258679 4.354923 6.704565 5.178544 5.399622 2.842414 7.249521 6.575130 2.448166 2.447396 1.414247 1.414430 0.000000 2.509819 5.089919 2.132397 1.101797 2.742240 3.452049 2.660197 2.170309 2.564879 4.725114 2.696645 3.406866 4.079892 4.580595 4.850642 0.000000 3.675330 4.937218 2.145936 1.104157 2.631226 2.787973 3.456346 2.170528 2.941274 4.077999 3.419234 2.684395 4.590546 4.072549 4.852682 1.803127 0.000000 3.378810 3.574844 2.149199 2.921786 1.104939 2.559785 3.436184 4.249697 2.141623 2.810160 5.363261 4.781654 6.627553 6.166906 6.969629 3.347697 2.591666 0.000000 2.750198 2.683932 2.128502 3.460496 1.101788 2.855020 2.567262 4.718244 2.180011 2.753321 5.469185 5.569919 6.773351 6.856159 7.377735 3.608851 3.684136 1.798726 0.000000 4.950514 3.384360 2.146676 2.573333 2.886463 1.104087 3.431011 2.993363 4.133936 2.146820 4.259957 2.919341 5.163083 4.128180 5.109151 3.610924 2.398764 2.540005 3.466085 0.000000 5.062513 2.748692 2.133055 2.847145 3.441730 1.100603 2.575689 2.763071 4.727995 2.178880 3.548768 2.983407 4.308993 3.859107 4.438208 3.754612 3.327740 3.625074 3.704524 1.789567 0.000000 3.845300 3.446260 2.148684 2.710674 3.468868 2.753383 1.099368 2.733022 4.231891 3.713697 2.651604 3.821251 3.674765 4.592961 4.530268 2.934779 3.733790 4.259216 3.612420 3.618331 2.359137 0.000000 2.171888 3.823120 2.146433 2.786890 2.694119 3.460313 1.098424 3.558359 2.937492 4.205507 3.583426 4.859528 4.868563 5.873174 5.876533 2.442338 3.704287 3.749890 2.762819 4.255184 3.618628 1.818258 0.000000 3.520210 2.128570 2.143927 3.487201 2.774467 2.676022 1.098468 4.097332 3.766703 2.890317 4.355425 5.076428 5.453284 6.046860 6.206321 3.683296 4.266895 3.623071 2.373018 3.731499 2.773322 1.798943 1.817782 0.000000 2.127610 5.465357 2.974955 2.708194 2.197970 4.197288 3.898806 4.167196 1.108289 4.981051 4.985350 5.050526 6.347402 6.398444 6.955432 2.315102 2.436463 2.450835 3.106636 4.158925 4.986087 4.654476 3.569802 4.545019 0.000000 2.138842 5.095010 3.519439 3.984389 2.122071 4.634303 4.175506 5.490834 1.109485 4.890874 6.252525 6.408236 7.654176 7.782110 8.328207 3.666718 3.854997 2.444427 2.420797 4.823135 5.546915 5.179975 3.807375 4.425096 1.790021 0.000000 5.076457 2.126118 2.971001 4.237299 2.709315 2.199700 3.859496 5.093000 4.170978 1.108727 6.153093 5.331752 7.196272 6.509384 7.350525 4.950730 4.143918 2.280552 2.511545 2.465054 3.106852 4.493699 4.614736 3.502801 4.681222 4.375912 0.000000 6.202435 2.138448 3.520066 4.649540 3.979757 2.120565 4.158139 4.984000 5.505506 1.109646 5.942603 4.937325 6.699004 5.827791 6.646047 5.549889 4.718721 3.713661 3.857640 2.439463 2.421195 4.380577 5.162482 3.777053 5.925057 5.932547 1.789494 0.000000 4.248293 5.806097 3.508399 2.758889 4.721773 4.405396 3.075366 2.186932 4.838498 5.752197 1.096877 3.444247 2.172084 3.922501 3.437924 2.501400 3.757375 5.446275 5.277300 4.804282 4.032243 2.464456 2.984057 4.092464 4.788128 5.931806 6.385564 6.367844 0.000000 5.963282 5.593969 3.589153 2.764493 4.610640 3.172749 4.674672 2.188249 5.337937 4.511685 3.445819 1.097671 3.921890 2.170430 3.436768 3.740467 2.478801 4.379438 5.464389 2.441127 3.114472 4.424255 5.302200 5.374410 4.910369 6.222994 4.899549 4.593160 4.357988 0.000000 0.989089 5.948683 3.963617 4.058545 3.301779 5.464201 3.922450 5.319277 2.037885 6.076398 5.551357 6.570306 6.924900 7.765950 7.921031 3.200403 4.402644 4.138743 3.570343 5.868452 6.043747 4.743738 3.020284 4.434462 2.496533 2.366294 5.943843 7.153876 4.869290 6.762428 0.000000 5.856254 0.989103 3.977401 5.498268 4.105902 3.305305 3.896456 6.068554 5.510670 2.037283 6.697373 6.498432 7.594181 7.421689 7.921086 6.066857 5.852116 4.282902 3.380769 4.143353 3.572029 4.360410 4.719507 2.980078 6.303038 5.757623 2.491521 2.368154 6.760119 6.407589 6.734619 0.000000 6.742683 7.384740 5.526013 4.720333 6.937823 5.904753 5.125468 3.449732 7.240322 7.263428 2.174993 3.919299 1.094606 3.440575 2.179070 4.780558 5.541391 7.510142 7.482674 6.167060 5.167282 4.176473 5.297996 5.972761 7.088753 8.345375 8.077232 7.567234 2.496151 5.016141 7.352037 8.254673 0.000000 7.931587 7.222175 5.577953 4.722738 6.862667 5.056549 6.216459 3.450305 7.580981 6.331576 3.920714 2.175669 3.440600 1.094673 2.179298 5.527239 4.768729 6.778214 7.615805 4.579209 4.492802 5.560978 6.872321 6.913744 7.169637 8.552904 6.967058 6.156457 5.016761 2.494194 8.716913 7.972238 4.345793 0.000000 8.246315 7.985631 6.324187 5.449564 7.786167 6.162893 6.394827 3.937168 8.341135 7.502501 3.440101 3.439363 2.179473 2.179339 1.094759 5.923096 5.925379 8.040253 8.434753 6.084954 5.354542 5.465856 6.875869 7.156720 8.039016 9.421831 8.317486 7.480064 4.340485 4.338850 8.961967 8.778957 2.510814 2.510585 0.000000 C12H20NO2(1+) 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 0 190.13389999999993 AuxInfo=1/0/N:7,15,13,14,11,12,5,6,9,10,4,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.4/rA:35OON4CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s6;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s1;s2;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8266659 0.3672224 0.3032481 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= 8515 NPrTT= 42570 LenC2= 7947 LenP2D= 26375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.08D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.076005161629 -673.108731761853 -0.032726600224 -673.315269544184 -0.206537782331 -673.328872954317 -0.013603410133 -673.332362799893 -0.003489845576 -673.333704812514 -0.001342012621 -673.333723263149 -0.000018450635 -673.333725178561 -0.000001915412 -673.333743701157 -0.000018522596 -673.333743906146 -0.000000204989 -673.333743946650 -0.000000040504 -673.333744066703 -0.000000120053 -673.333744073168 -0.000000006464 -673.333744073483 -0.000000000316 -673.333744073504 -0.000000000020 -673.333744073512 -0.000000000008 -673.333744074 16 6.698978513930e+02 -3.654828899180e+03 1.260353059820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123614. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 2.31D+02 9.59D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 4.11D+01 1.34D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 1.54D-01 4.65D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 2.04D-05 4.66D-04. 50 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 3.98D-09 5.98D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 1.39D-13 2.49D-08. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 1.48D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.304 -9.931 122.224 -8.212 -15.083 120.021 270.726 -27.404 198.684 -19.048 -46.481 232.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2120.800S Tue Oct 3 12:32:41 2017 -18.90183 -18.90109 -14.25738 -10.09675 -10.09664 -10.09396 -10.09213 -10.08705 -10.05012 -10.04338 -10.02803 -10.02639 -10.02013 -10.01943 -10.01912 -1.07447 -1.06960 -1.04684 -0.89975 -0.85235 -0.84375 -0.82374 -0.79250 -0.77550 -0.74851 -0.72648 -0.67784 -0.66434 -0.64930 -0.62355 -0.61597 -0.60000 -0.59281 -0.58214 -0.56804 -0.55074 -0.54787 -0.52360 -0.52331 -0.50644 -0.50314 -0.49537 -0.49222 -0.48766 -0.48152 -0.47834 -0.47653 -0.47538 -0.43952 -0.42424 -0.41887 -0.41541 -0.41167 -0.36383 -0.36310 -0.34483 -0.34330 -0.17220 -0.15495 -0.11520 -0.10341 -0.07643 -0.07274 -0.06415 -0.05707 -0.05250 -0.03932 -0.03193 -0.02342 -0.01573 -0.00808 -0.00455 0.00159 0.00695 0.01153 0.01461 0.01898 0.03061 0.03468 0.04164 0.04616 0.05490 0.06314 0.06505 0.07207 0.07909 0.09030 0.09406 0.09782 0.11199 0.13036 0.13451 0.14349 0.16014 0.16301 0.17343 0.17992 0.18465 0.18914 0.19668 0.20020 0.20637 0.21664 0.22199 0.22413 0.23741 0.24388 0.25330 0.26178 0.27469 0.27885 0.28611 0.29569 0.30189 0.31358 0.31583 0.32837 0.33202 0.35016 0.36401 0.38079 0.38884 0.41821 0.43500 0.46067 0.50510 0.50763 0.51778 0.52404 0.54402 0.54972 0.55896 0.56756 0.59335 0.61009 0.63091 0.64450 0.67637 0.70761 0.73190 0.74644 0.75677 0.77303 0.79126 0.79882 0.80894 0.82327 0.83289 0.86134 0.88529 0.91251 0.91962 0.92336 0.94466 0.95809 0.97288 0.98147 0.99198 1.00260 1.02874 1.05790 1.06138 1.08810 1.11204 1.12917 1.14370 1.16841 1.19674 1.21886 1.23429 1.25668 1.37788 1.45215 1.53559 1.56922 22.21564 22.32781 22.38225 22.41670 22.43436 22.43891 22.47104 22.49489 22.50895 22.55050 22.56114 22.65983 31.32636 41.33265 41.33971 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 O O N 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 H -0.477105 -0.476381 -0.092511 -0.552260 -0.292671 -0.316975 -0.631071 0.460287 -0.357488 -0.331065 -0.381708 -0.380212 -0.229074 -0.233380 -0.216680 0.302272 0.268723 0.248862 0.296001 0.255269 0.291705 0.264371 0.307752 0.320125 0.227018 0.243350 0.213998 0.242957 0.252241 0.232218 0.390692 0.390494 0.252060 0.251138 0.257046 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.086414 -0.085886 -0.092511 0.018735 0.252192 0.229999 0.261177 0.460287 0.112880 0.125890 -0.129467 -0.147994 0.022987 0.017758 0.040366 1.00000 1.82863656e+00 3.63397172e-01 -9.16873646e-01 1.70304322e+02 -9.93086440e+00 1.22223566e+02 -8.21216400e+00 -1.50831851e+01 1.20020819e+02 -12.6312 -6.4588 -0.0008 -0.0003 0.0007 6.9580 38.0135 48.2882 64.5440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9379 48.2125 64.5097 92.4529 98.8720 176.7735 181.6600 202.7878 222.3449 250.0580 283.5473 298.5631 308.2972 315.8967 332.8327 340.8083 394.4450 399.5944 409.2786 421.7019 472.1889 518.7332 564.3473 603.3578 617.0996 669.6910 709.5789 765.1242 812.1199 827.9840 834.7519 859.5754 868.1117 879.0444 896.3914 942.7152 957.9114 981.4365 987.2579 991.1208 1012.4977 1013.3706 1027.9355 1055.7244 1061.8621 1091.4136 1098.5541 1107.4290 1172.5436 1179.3135 1183.5040 1195.6787 1197.6480 1198.8440 1221.6917 1244.4890 1252.5148 1266.2272 1299.6427 1321.6475 1337.8963 1357.7114 1378.2542 1379.9864 1388.9239 1415.5026 1422.6336 1440.0878 1444.9552 1452.2167 1457.2051 1468.6040 1483.6239 1485.5767 1490.5618 1494.1148 1499.5950 1591.9056 1610.2752 2970.1550 2972.8989 3014.9837 3017.2020 3024.0989 3028.6843 3030.5071 3039.1563 3102.4011 3106.8184 3117.0925 3119.6839 3128.1983 3150.0404 3151.4361 3161.0463 3161.8689 3177.9922 3591.2976 3591.4803 3.9543 5.0041 4.9673 3.7941 3.8168 3.5984 3.3000 3.6844 2.9261 2.8774 1.4388 1.9163 1.4014 1.5378 1.9437 1.7343 2.2363 2.4495 2.7842 1.9843 3.4866 2.7559 2.5067 4.3562 6.2597 3.2625 1.8430 1.7733 3.2728 3.0006 2.2107 1.3247 2.4020 2.2588 2.7639 1.4725 1.9458 2.7915 1.4225 5.7771 1.9072 1.3518 2.2308 2.2283 3.1619 1.7414 1.9909 1.7449 1.3014 1.4100 1.0549 1.1081 1.1009 1.1354 2.7559 1.1841 1.2223 1.3142 1.1499 1.2083 1.2506 1.3083 1.2704 1.4129 4.9509 1.3082 1.3706 1.2210 1.9388 1.0911 1.0998 1.1128 1.5060 1.3573 1.0790 1.0681 1.0650 5.8392 6.0115 1.0568 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