Gaussian 09 GINC-KIMIK2079 CBGUSER 000294100 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,6,8,11,5,9,13,14,7,15,10,12,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31O1ONC3CCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s9;s1s10s11;s7;s10;s2s13s14;s2;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16430.inp" -scrdir="/scratch/" chk=000294100.chk nprocshared=4 mem=3GB #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 000294100 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 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 16 16 16 12 15 16 4 5 9 7 10 6 17 18 8 19 20 8 13 21 22 11 23 24 12 14 12 25 26 15 27 15 28 29 30 31 1.2125 1.3835 1.4455 1.4272 1.4959 1.497 1.4223 1.4166 1.5332 1.1119 1.1127 1.5311 1.1051 1.1103 1.5044 1.3962 1.1111 1.1094 1.528 1.1127 1.1134 1.4883 1.3984 1.5155 1.1135 1.1082 1.402 1.0868 1.4007 1.0939 1.0984 1.0934 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 5 3 3 7 3 3 3 6 6 17 5 5 5 8 8 19 4 4 8 6 6 6 7 7 21 3 3 3 11 11 23 4 4 12 9 9 9 12 12 25 1 1 10 7 7 15 10 10 15 2 2 13 2 2 2 29 29 30 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 9 9 7 10 10 6 17 18 17 18 18 8 19 20 19 20 20 8 13 13 7 21 22 21 22 22 11 23 24 23 24 24 12 14 14 12 25 26 25 26 26 10 11 11 15 27 27 15 28 28 13 14 14 29 30 31 30 31 31 117.6495 116.0988 114.8956 112.3122 121.0723 119.6572 119.0509 109.1211 112.1792 107.6109 110.4403 110.0613 107.3675 110.1629 110.1628 109.6281 110.7 109.7736 106.3394 121.1383 120.1363 118.715 112.0222 110.2199 109.5174 108.8041 110.3547 105.7302 109.2638 108.2714 112.0388 109.7479 110.246 107.2176 121.5112 120.6662 117.8161 111.757 110.4431 110.8647 107.8367 110.2073 105.5044 123.1484 120.9098 115.9257 119.6436 119.7084 120.6478 119.1746 120.3442 120.4812 125.706 112.9676 121.3261 101.6439 110.4718 110.4916 110.8672 110.8529 112.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 5 5 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 10 10 3 3 7 7 3 3 3 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 13 13 13 4 4 8 8 3 3 3 23 23 23 24 24 24 4 4 14 14 4 4 12 12 9 9 25 25 26 26 7 7 27 27 10 10 28 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 16 16 16 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 13 14 29 30 31 7 10 7 10 6 17 18 6 17 18 11 23 24 11 23 24 8 13 8 13 12 14 12 14 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 15 27 15 27 12 25 26 12 25 26 12 25 26 1 11 1 11 15 28 15 28 1 10 1 10 1 10 2 14 2 14 2 13 2 13 -1.0697 179.1546 -179.5303 62.7506 -61.8194 -21.649 163.7858 -155.5498 29.885 48.6321 -74.0853 168.0356 -176.3172 60.9654 -56.9137 -55.3848 -174.8776 67.0915 168.9973 49.5045 -68.5264 7.1033 -174.0854 -178.2991 0.5122 -4.5245 174.5237 -179.2 -0.1517 -61.8489 175.7417 59.0535 61.9037 -60.5057 -177.1938 -179.7216 57.869 -58.8192 47.6448 -73.655 170.4272 169.737 48.4372 -67.4806 -73.1705 165.5298 49.612 -20.7062 101.4057 -143.0128 160.466 -77.4221 38.1594 -0.4818 179.7092 178.3581 -1.4509 55.9303 -64.1181 179.3063 174.5067 54.4583 -62.1173 -67.6133 172.3383 55.7627 -174.9641 6.4837 5.9615 -172.5906 -0.2335 179.8114 178.8491 -1.106 148.8942 -32.5187 -89.5402 89.0469 25.1469 -156.2659 -179.669 0.0893 0.1382 179.8965 -179.9437 0.2695 0.0113 -179.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7403 LenP2D= 25062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.37D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00603 0.00655 0.00721 0.00963 0.01091 0.01331 0.01431 0.01602 0.01826 0.01895 0.02039 0.02070 0.02094 0.02103 0.02776 0.03222 0.03349 0.03687 0.04584 0.04743 0.05120 0.05510 0.05683 0.06082 0.06140 0.07572 0.07830 0.08828 0.09016 0.09117 0.09239 0.09260 0.09932 0.10161 0.10592 0.11554 0.12077 0.15769 0.16005 0.16047 0.16077 0.16706 0.18800 0.18971 0.19898 0.21122 0.23411 0.23590 0.24165 0.24802 0.25002 0.25613 0.27818 0.28052 0.28643 0.29644 0.30277 0.31349 0.32115 0.32235 0.32254 0.32310 0.32330 0.32400 0.32477 0.32516 0.32623 0.32693 0.32774 0.33008 0.33124 0.33892 0.34377 0.34419 0.34738 0.35554 0.37037 0.38220 0.39861 0.40141 0.43495 0.44940 0.45570 0.47453 0.53221 0.87776 RFO step: Lambda=-9.79592482D-08. 1 2 0.00097210 0.00000069 0.00000056 0.00000022 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 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 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 2.39715 2.66388 2.76161 2.65625 2.78753 2.78939 2.70546 2.72388 2.90822 2.10837 2.09061 2.91589 2.08868 2.09011 2.88203 2.66365 2.09757 2.09048 2.90319 2.08845 2.10904 2.80577 2.67586 2.89351 2.09681 2.08473 2.68416 2.07132 2.65254 2.06763 2.07892 2.09495 2.09500 2.04919 2.09127 2.05367 2.03833 2.11393 2.10071 2.06854 1.92978 1.93740 1.88432 1.91227 1.92679 1.87236 1.91604 1.91092 1.90159 1.93054 1.92220 1.88203 2.09959 2.08946 2.09406 1.94532 1.90334 1.92465 1.91486 1.91828 1.85516 1.93197 1.89000 1.92771 1.92472 1.91145 1.87717 2.11224 2.10125 2.06845 1.94269 1.91035 1.94427 1.87873 1.90401 1.88163 2.15051 2.11653 2.01483 2.12030 2.05903 2.10383 2.10589 2.07133 2.10583 2.17512 2.02744 2.08058 1.83548 1.94779 1.94789 1.91102 1.91070 1.90942 0.00673 3.13844 3.13738 1.06688 -1.07564 -0.16397 2.97950 -2.82567 0.31780 0.67814 -1.44798 2.78760 -2.93926 1.21781 -0.82979 -0.83848 -2.95033 1.28153 2.76843 0.65658 -1.39475 0.00574 3.13417 -3.13770 -0.00926 0.07683 -3.11931 -3.06293 0.02411 -1.02394 3.13678 1.08236 1.11691 -1.00556 -3.05998 -3.10795 1.05277 -1.00164 0.86987 -1.24684 3.00550 2.98055 0.86384 -1.16701 -1.22392 2.94255 0.91170 -0.37760 1.73240 -2.51689 2.77719 -1.39600 0.63790 -0.01333 3.13613 3.11515 -0.01858 0.96162 -1.11304 3.09092 3.05276 0.97811 -1.10112 -1.16796 3.04057 0.96135 -3.10777 0.08834 0.08737 -2.99970 -0.01661 -3.14062 3.07178 -0.05223 2.59479 -0.60017 -1.59492 1.49331 0.44232 -2.75264 -3.13056 0.02120 0.00297 -3.12845 -3.13826 -0.00599 -0.01460 3.11767 0.00024 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00005 -0.00004 0.00000 0.00001 0.00005 0.00001 -0.00003 0.00006 0.00005 0.00001 0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00001 -0.00007 0.00000 -0.00002 0.00003 -0.00010 0.00003 -0.00002 0.00001 -0.00005 0.00002 0.00003 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0.00083 0.00114 0.00100 0.00102 0.00132 0.00119 -0.00160 -0.00199 -0.00179 -0.00146 -0.00185 -0.00166 -0.00017 0.00011 -0.00031 -0.00002 -0.00021 0.00006 -0.00013 -0.00025 0.00002 -0.00017 -0.00010 0.00017 -0.00002 -0.00036 -0.00027 -0.00031 -0.00022 -0.00005 -0.00001 -0.00011 -0.00006 0.00061 0.00052 0.00039 0.00030 0.00048 0.00039 -0.00025 -0.00015 -0.00054 -0.00044 0.00035 0.00025 0.00030 0.00021 2.39750 2.66394 2.76158 2.65627 2.78753 2.78942 2.70545 2.72387 2.90828 2.10839 2.09062 2.91592 2.08866 2.09009 2.88201 2.66360 2.09758 2.09042 2.90325 2.08843 2.10904 2.80556 2.67592 2.89342 2.09684 2.08467 2.68418 2.07134 2.65245 2.06765 2.07891 2.09497 2.09501 2.04900 2.09156 2.05359 2.03824 2.11398 2.10067 2.06854 1.92988 1.93738 1.88430 1.91231 1.92671 1.87233 1.91597 1.91080 1.90164 1.93052 1.92221 1.88218 2.09939 2.08951 2.09421 1.94519 1.90313 1.92482 1.91480 1.91839 1.85530 1.93189 1.88999 1.92761 1.92475 1.91154 1.87723 2.11220 2.10120 2.06853 1.94272 1.91025 1.94436 1.87855 1.90401 1.88179 2.15047 2.11636 2.01504 2.12027 2.05893 2.10395 2.10593 2.07112 2.10600 2.17506 2.02749 2.08059 1.83550 1.94781 1.94788 1.91108 1.91074 1.90930 0.00752 3.13912 3.13735 1.06676 -1.07562 -0.16314 2.98055 -2.82505 0.31864 0.67678 -1.44945 2.78619 -2.94041 1.21655 -0.83100 -0.83900 -2.95083 1.28101 2.76760 0.65577 -1.39558 0.00646 3.13476 -3.13719 -0.00889 0.07641 -3.11979 -3.06314 0.02385 -1.02350 3.13736 1.08280 1.11741 -1.00491 -3.05947 -3.10750 1.05337 -1.00120 0.87092 -1.24550 3.00671 2.98138 0.86497 -1.16601 -1.22290 2.94387 0.91289 -0.37919 1.73041 -2.51868 2.77573 -1.39786 0.63625 -0.01350 3.13624 3.11484 -0.01861 0.96141 -1.11298 3.09079 3.05251 0.97812 -1.10129 -1.16805 3.04075 0.96133 -3.10814 0.08807 0.08706 -2.99991 -0.01666 -3.14063 3.07168 -0.05230 2.59540 -0.59964 -1.59453 1.49361 0.44280 -2.75224 -3.13081 0.02105 0.00243 -3.12889 -3.13791 -0.00574 -0.01429 3.11788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000020 0.005324 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343592e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 16 16 16 12 15 16 4 5 9 7 10 6 17 18 8 19 20 8 13 21 22 11 23 24 12 14 12 25 26 15 27 15 28 29 30 31 1.2685 1.4097 1.4614 1.4056 1.4751 1.4761 1.4317 1.4414 1.539 1.1157 1.1063 1.543 1.1053 1.106 1.5251 1.4095 1.11 1.1062 1.5363 1.1052 1.1161 1.4847 1.416 1.5312 1.1096 1.1032 1.4204 1.0961 1.4037 1.0941 1.1001 1.1086 1.1086 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 15 4 4 5 3 3 7 3 3 3 6 6 17 5 5 5 8 8 19 4 4 8 6 6 6 7 7 21 3 3 3 11 11 23 4 4 12 9 9 9 12 12 25 1 1 10 7 7 15 10 10 15 2 2 13 2 2 2 29 29 30 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 9 9 7 10 10 6 17 18 17 18 18 8 19 20 19 20 20 8 13 13 7 21 22 21 22 22 11 23 24 23 24 24 12 14 14 12 25 26 25 26 26 10 11 11 15 27 27 15 28 28 13 14 14 29 30 31 30 31 31 117.4097 119.8211 117.6668 116.7876 121.1194 120.3618 118.5187 110.5683 111.005 107.9635 109.5649 110.3972 107.2783 109.7809 109.4878 108.9531 110.6115 110.1338 107.8323 120.2975 119.7172 119.981 111.4588 109.0533 110.2746 109.7133 109.9094 106.2929 110.6936 108.2888 110.4499 110.2783 109.5178 107.5538 121.0222 120.3927 118.5134 111.3081 109.4549 111.3983 107.6433 109.0919 107.8094 123.2154 121.268 115.4413 121.4845 117.9736 120.5403 120.6584 118.6785 120.6553 124.6254 116.1636 119.2086 105.165 111.6002 111.6057 109.4934 109.475 109.4017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 5 5 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 10 10 3 3 7 7 3 3 3 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 13 13 13 4 4 8 8 3 3 3 23 23 23 24 24 24 4 4 14 14 4 4 12 12 9 9 25 25 26 26 7 7 27 27 10 10 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 15 15 16 16 16 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 13 14 29 30 31 7 10 7 10 6 17 18 6 17 18 11 23 24 11 23 24 8 13 8 13 12 14 12 14 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 15 27 15 27 12 25 26 12 25 26 12 25 26 1 11 1 11 15 28 15 28 1 10 1 10 1 10 2 14 2 14 2 13 2 0.3858 179.8192 179.7585 61.1277 -61.6298 -9.395 170.7126 -161.8992 18.2085 38.8545 -82.963 159.7178 -168.4071 69.7754 -47.5437 -48.0413 -169.0412 73.4263 158.6191 37.6192 -79.9132 0.329 179.5749 -179.7767 -0.5308 4.4023 -178.7234 -175.4928 1.3815 -58.6673 179.7243 62.0148 63.9942 -57.6142 -175.3237 -178.0721 60.3195 -57.39 49.8399 -71.4388 172.2022 170.7729 49.4942 -66.8648 -70.1257 168.5956 52.2366 -21.6346 99.259 -144.2069 159.1214 -79.985 36.5491 -0.7635 179.6869 178.4848 -1.0648 55.0966 -63.7723 177.0968 174.9102 56.0413 -63.0895 -66.919 174.2121 55.0812 -178.0623 5.0617 5.006 -171.87 -0.9516 -179.9445 176.0001 -2.9928 148.6705 -34.3872 -91.3821 85.5603 25.3433 -157.7144 -179.368 1.2146 0.1701 -179.2472 -179.8092 -0.3434 -0.8363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,6,8,11,5,9,13,14,7,15,10,12,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31O1ONC3CCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s9;s1s10s11;s7;s10;s2s13s14;s2;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.962393 0.000000 4.114233 5.603725 0.000000 3.646113 4.181629 1.427228 0.000000 5.560288 6.468116 1.495873 2.480531 0.000000 6.383570 6.206490 2.467948 2.860545 1.533175 0.000000 4.823602 3.724362 2.480980 1.422289 2.862752 2.516925 0.000000 6.173464 4.974224 2.941703 2.549360 2.512572 1.531061 1.504449 0.000000 3.597217 6.372968 1.497029 2.465148 2.485778 3.821942 3.759285 4.342355 0.000000 2.378836 3.619404 2.458592 1.416627 3.776134 4.266458 2.446734 3.836807 2.840664 0.000000 2.378018 6.124457 2.466794 2.899160 3.809790 4.918690 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85923 0.97236 0.84126 1.32938 1.10964 0.96917 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0.81394 0.74680 0.60310 0.92188 0.95404 0.76544 0.15623 0.20465 0.21607 1.17438 0.81395 0.77274 0.28926 0.78206 0.95550 0.82815 -0.06042 -0.10634 0.20485 1.17432 0.81428 0.75120 0.67833 0.81878 0.86547 0.97008 0.13952 0.14566 0.18161 0.51341 0.28234 0.51379 0.26667 0.51382 0.27770 0.51022 0.26557 0.51103 0.26694 0.51277 0.26159 0.51300 0.26851 0.51204 0.27140 0.50350 0.25467 0.50653 0.25564 0.51920 0.22592 0.50590 0.19457 0.51400 0.24055 0.51797 0.26383 0.51777 0.26331 -0.8010 5.8869 0.4560 5.9586 -75.2150 -102.3142 -95.0790 3.9899 -1.3986 1.1458 15.6544 -11.4448 -4.2096 3.9899 -1.3986 1.1458 31.8589 48.5136 -0.1643 1.2744 8.8068 2.5072 -2.2427 -9.2691 -2.3156 -1.3953 -2443.1566 -2062.5286 -156.5911 86.9339 -2.9046 -39.0568 11.2213 -1.1437 10.9655 -766.3799 -507.0478 -334.9723 3.7176 -0.7289 11.5503 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 0 202.1445999999999 AuxInfo=1/0/N:16,6,8,11,5,9,13,14,7,15,10,12,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31O1ONC3CCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s9;s1s10s11;s7;s10;s2s13s14;s2;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068531 0.000000 4.186052 5.673786 0.000000 3.716638 4.268903 1.405626 0.000000 5.652401 6.560575 1.475097 2.492770 0.000000 6.439393 6.280293 2.477786 2.862969 1.538965 0.000000 4.892118 3.784971 2.470943 1.431668 2.886908 2.535479 0.000000 6.259215 5.047656 2.929736 2.564892 2.521231 1.543020 1.525104 0.000000 3.664172 6.459684 1.476081 2.466049 2.513431 3.836655 3.777755 4.367056 0.000000 2.424264 3.703289 2.470155 1.441414 3.814488 4.288411 2.469390 3.875739 2.849027 0.000000 2.443350 6.214375 2.478251 2.891454 3.811369 4.883396 4.317171 5.250915 1.536302 2.549952 0.000000 1.268518 4.877233 2.919262 2.547170 4.388634 5.193653 3.840008 5.111080 2.532658 1.484748 1.531181 0.000000 5.092237 2.506012 3.748921 2.457074 4.293442 3.825644 1.409544 2.541893 4.904974 2.818945 5.164003 4.301303 0.000000 2.863193 2.387965 3.761911 2.479511 4.966765 5.153201 2.841740 4.366589 4.252460 1.416004 3.848383 2.493346 2.435911 0.000000 4.266156 1.409664 4.266778 2.861303 5.169291 4.980985 2.468928 3.860039 5.109877 2.449973 4.992150 3.790996 1.420394 1.403665 0.000000 6.495269 1.461379 6.536723 5.156235 7.181808 6.634746 4.301777 5.240698 7.510058 4.902603 7.442022 6.199344 2.892358 3.719715 2.453461 0.000000 6.051397 6.812572 2.144888 2.981010 1.115700 2.182470 3.249356 2.793386 2.885335 4.236019 4.335331 4.833332 4.571953 5.315380 5.462738 7.381406 0.000000 6.107454 7.544280 2.099146 3.365857 1.106303 2.186113 3.910637 3.489911 2.670149 4.563839 3.959272 4.864354 5.318097 5.820092 6.142034 8.208182 1.789386 0.000000 7.499910 7.193264 3.428729 3.924987 2.173703 1.105284 3.490564 2.191648 4.663746 5.361986 5.836403 6.244888 4.695584 6.205838 5.942969 7.407829 2.494363 2.519923 0.000000 6.412376 6.385521 2.735864 3.085958 2.167356 1.106038 2.872199 2.186122 4.055389 4.380677 4.846095 5.199078 4.054990 5.234020 5.114438 6.772465 3.090751 2.493190 1.787093 0.000000 6.757765 5.388600 3.440883 3.147900 2.849047 2.175135 2.167959 1.109985 4.739388 4.405176 5.786455 5.633274 2.986475 4.844659 4.282659 5.481196 2.668756 3.847408 2.454710 3.088906 0.000000 6.985710 5.100374 3.892781 3.403149 3.484299 2.188069 2.167659 1.106236 5.360067 4.586946 6.120725 5.892839 2.706351 4.851954 4.099947 5.031832 3.828950 4.338889 2.581622 2.481512 1.773357 0.000000 4.551521 7.497127 2.103338 3.368134 2.614330 4.020505 4.569018 4.882933 1.105162 3.897888 2.181398 3.490677 5.805151 5.311576 6.126991 8.502562 3.022156 2.297980 4.676582 4.173604 5.253242 5.852804 0.000000 3.815524 6.558195 2.139055 2.871315 2.958074 4.356362 4.083567 4.688036 1.116057 3.129635 2.179794 2.836198 5.118430 4.411960 5.264129 7.609805 2.906070 3.249286 5.100843 4.799918 4.818221 5.753783 1.791918 0.000000 2.954519 6.500040 2.759897 3.214316 3.993469 4.868951 4.541665 5.390143 2.174150 2.995469 1.109585 2.146061 5.401814 4.223716 5.290094 7.684787 4.744436 3.988321 5.821925 4.584317 6.093251 6.137319 2.489300 3.095755 0.000000 2.593072 7.023281 3.442150 3.922477 4.667186 5.867931 5.353940 6.279360 2.194078 3.445479 1.103193 2.160223 6.159917 4.635439 5.876795 8.315482 5.068395 4.688349 6.765203 5.866267 6.737417 7.185853 2.560612 2.503688 1.788012 0.000000 6.168838 2.786736 4.621027 3.438758 4.910441 4.163057 2.153520 2.708977 5.871417 3.914917 6.224704 5.396970 1.096098 3.434155 2.191164 2.579004 5.122232 5.942523 4.854794 4.417256 3.010044 2.487735 6.713703 6.067917 6.422412 7.233999 0.000000 2.519978 2.603397 4.632891 3.461930 5.930952 6.208698 3.935715 5.460662 4.871421 2.165463 4.182612 2.672812 3.435626 1.094145 2.175675 4.059776 6.270110 6.723085 7.272931 6.243212 5.919231 5.926027 5.931119 4.974730 4.570822 4.781043 4.351242 0.000000 7.049732 2.046222 7.538050 6.141650 8.246759 7.728980 5.372009 6.340740 8.433862 5.731002 8.253139 6.921682 3.965975 4.434144 3.331947 1.100117 8.438100 9.268206 8.507186 7.841470 6.561227 6.113968 9.452964 8.504003 8.501262 9.069322 3.672724 4.537913 0.000000 6.895562 2.134810 6.524211 5.200408 7.011835 6.464579 4.217153 4.976285 7.532123 5.132882 7.666461 6.496749 2.879814 4.089626 2.779435 1.108598 7.056600 8.085390 7.138251 6.770571 4.998062 4.801177 8.512505 7.515530 8.012629 8.537541 2.377664 4.559354 1.803661 0.000000 6.873792 2.134897 6.539767 5.210229 7.085937 6.339941 4.226738 4.995893 7.643475 5.133768 7.599758 6.470829 2.881836 4.090336 2.783097 1.108624 7.401712 8.066667 7.072272 6.348761 5.378212 4.585055 8.564683 7.883795 7.697516 8.549060 2.372994 4.551738 1.803478 1.809577 0.000000 0.7067010 0.4631865 0.2858219 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7393 LenP2D= 24989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.35D-04 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.389464127295 -708.422864481490 -0.033400354195 -708.562437574466 -0.139573092976 -708.106445994418 0.455991580048 -708.605104993242 -0.498658998824 -708.646532819620 -0.041427826378 -708.646737918466 -0.000205098846 -708.646804835801 -0.000066917336 -708.646816497782 -0.000011661981 -708.646780258439 0.000036239343 -708.646780131244 0.000000127195 -708.646780423336 -0.000000292092 -708.646780509249 -0.000000085913 -708.646780520010 -0.000000010761 -708.646780520503 -0.000000000493 -708.646780520553 -0.000000000050 -708.646780520543 0.000000000010 -708.646780521 17 7.057436593288e+02 -3.850499845317e+03 1.336798818745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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. -3.15150044e-01 2.31608948e+00 1.79395764e-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 8 8 7 6 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 0.025247396 -0.076758133 0.004994852 0.007551877 -0.006591244 -0.000222100 -0.007319806 0.004353489 0.020668023 -0.010303305 0.010141299 -0.008870502 -0.003532789 -0.003535937 -0.011949179 -0.003720076 0.005883437 -0.003941399 -0.005714900 0.001782102 -0.000013588 0.002154843 0.010964704 0.000765635 -0.002971021 0.005414577 -0.011138093 -0.004329443 -0.010245230 0.001138369 -0.012968357 -0.002194795 -0.003439706 -0.020503867 0.063494872 -0.003572717 0.003057571 -0.003787070 0.000221812 0.000772356 0.001483822 0.001198350 0.000078028 -0.014610145 0.000494342 0.005228901 -0.013980073 0.000089168 0.001437561 -0.001184195 0.002046766 0.003668695 -0.001422614 0.001445971 -0.000358285 0.000382115 0.001662930 -0.000973872 -0.002079325 0.002771125 -0.001650387 0.001006258 -0.000469852 -0.000180141 -0.001338814 0.001120536 0.004543813 0.000438191 0.000772732 0.002611951 0.001168736 0.001217778 0.001553206 0.003298190 0.002033350 0.003691047 0.000370646 0.000852286 0.002767555 0.005121504 0.000112114 -0.000567761 0.000560628 0.000003972 0.005988588 0.006128554 0.000019540 0.002395189 0.007934565 0.005704809 0.002345431 0.007799885 -0.005717322 0.076758133 0.012117673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.657873730258 -708.657881383092 -0.000007652834 -708.657881342635 0.000000040457 -708.657881412345 -0.000000069710 -708.657881417075 -0.000000004730 -708.657881418011 -0.000000000936 -708.657881418199 -0.000000000188 -708.657881418190 0.000000000008 -708.657881418184 0.000000000007 -708.657881418 9 7.051882934080e+02 -3.832207584783e+03 1.327955669191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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 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 -18.783196 -18.734920 -14.023348 -9.972882 -9.953616 -9.947575 -9.946696 -9.941658 -9.941355 -9.914845 -9.909894 -9.909807 -9.908032 -9.906517 -9.903168 -9.895623 -0.958495 -0.928900 -0.880000 -0.773919 -0.747408 -0.699192 -0.692030 -0.682419 -0.639960 -0.612663 -0.574587 -0.570610 -0.564814 -0.498384 -0.481162 -0.466054 -0.460680 -0.455198 -0.424694 -0.418044 -0.407232 -0.400396 -0.394200 -0.385087 -0.381709 -0.367693 -0.366051 -0.355930 -0.350791 -0.340386 -0.333919 -0.324381 -0.312584 -0.308663 -0.300598 -0.293804 -0.278239 -0.271536 -0.224185 -0.217590 -0.186411 -0.157185 -0.080417 -0.018481 0.009798 0.049231 0.071789 0.081420 0.085060 0.091536 0.094869 0.104000 0.108970 0.119766 0.134483 0.145641 0.149213 0.154426 0.159716 0.163221 0.169127 0.170116 0.173870 0.174701 0.181944 0.189518 0.192830 0.200043 0.205004 0.217952 0.221708 0.233253 0.235615 0.247507 0.258096 0.259309 0.275225 0.277335 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15.953225 15.952518 15.954869 15.952934 2.533705 2.600754 1.778313 1.568435 1.426828 1.545558 1.664271 1.661561 1.585809 1.568412 1.605138 1.483183 1.542869 1.497426 1.496603 1.299895 1.334453 1.337938 1.112832 1.319084 1.144090 1.377398 1.360909 1.088088 1.358957 1.322334 1.545414 1.371500 1.317323 1.266665 1.585513 1.536315 1.265243 1.421741 1.590601 1.602176 1.498782 2.039255 1.645361 1.493480 2.336401 1.760030 1.731635 1.628271 1.773896 1.879715 1.294295 1.192577 1.558720 1.154134 1.183771 1.277773 1.371395 1.301573 1.539688 1.305953 1.372158 1.304440 1.474802 1.149084 1.233223 1.377010 1.247370 1.535890 1.550754 1.508668 1.376970 1.613421 1.573851 1.403103 1.480807 1.583385 1.274897 1.641638 1.389337 1.091566 1.777512 1.410279 1.559220 2.016362 1.582379 1.686122 1.723455 2.146595 1.835411 1.599555 1.766850 1.785993 1.628420 1.779077 1.763967 2.435632 1.860607 2.266063 1.668851 2.146556 2.035500 1.928667 1.932710 1.831350 2.263995 2.823848 2.081991 2.264277 2.195473 1.833399 1.627348 2.154987 2.006577 1.750000 2.729523 2.960879 2.470594 2.501685 2.194768 2.565508 2.364056 2.279612 2.272439 2.240309 2.639299 2.549799 2.623800 2.903017 2.501724 2.870984 2.763587 2.846774 2.673166 2.883509 2.866268 2.933182 2.866706 2.919483 2.732717 2.546241 2.712957 2.724148 2.733443 2.687555 2.709857 2.749027 2.711465 2.766674 2.842096 2.830660 2.813562 3.098614 2.823115 2.948749 2.774227 2.894723 2.888910 2.819510 3.006995 4.105966 5.168340 5.388348 57.411783 57.408543 57.390756 57.415832 57.407464 57.407800 57.397105 57.407818 57.382891 57.381122 57.401070 57.399672 57.384828 80.071388 105.844133 105.841343 7.051882934080D+02 PT2026.500S 2018-04-16T10:52:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C 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 -0.184435 -0.257202 -0.148785 0.110391 -0.384542 -0.432988 0.414007 -0.552141 -0.392992 0.164065 -0.516322 0.061519 -0.586610 -0.556452 0.345866 -0.539237 0.204252 0.219540 0.208485 0.224203 0.222031 0.225643 0.218497 0.216560 0.241838 0.237831 0.254883 0.299528 0.245454 0.218193 0.218919 0.00000 -9.94757 -9.94670 -9.94166 -9.94135 -9.91484 -9.90989 -9.90981 -9.90803 -9.90652 -9.90317 -9.89562 -0.95849 -0.92890 -0.88000 -0.77392 -0.74741 -0.69919 -0.69203 -0.68242 -0.63996 -0.61266 -0.57459 -0.57061 -0.56481 -0.49838 -0.48116 -0.46605 -0.46068 -0.45520 -0.42469 -0.41804 -0.40723 -0.40040 -0.39420 -0.38509 -0.38171 -0.36769 -0.36605 -0.35593 -0.35079 -0.34039 -0.33392 -0.32438 -0.31258 -0.30866 -0.30060 -0.29380 -0.27824 -0.27154 -0.22419 -0.21759 -0.18641 -0.15719 -0.08042 -0.01848 0.00980 0.04923 0.07179 0.08142 0.08506 0.09154 0.09487 0.10400 0.10897 0.11977 0.13448 0.14564 0.14921 0.15443 0.15972 0.16322 0.16913 0.17012 0.17387 0.17470 0.18194 0.18952 0.19283 0.20004 0.20500 0.21795 0.22171 0.23325 0.23562 0.24751 0.25810 0.25931 0.27522 0.27734 0.28580 0.29950 0.30334 0.31147 0.31196 0.31572 0.32473 0.33044 0.34022 0.34964 0.35808 0.36081 0.37104 0.38352 0.40122 0.40421 0.40761 0.41755 0.42617 0.42968 0.43504 0.45017 0.46113 0.46873 0.48036 0.49452 0.50230 0.52172 0.52576 0.54239 0.55802 0.59007 0.59615 0.61055 0.62254 0.64492 0.67178 0.69566 0.72256 0.75420 0.76475 0.78597 0.79280 0.79593 0.81949 0.84231 0.85306 0.86993 0.87420 0.90295 0.91028 0.93765 0.94337 0.96878 0.98402 1.01556 1.02510 1.04940 1.05113 1.07682 1.08122 1.09432 1.09668 1.12188 1.13011 1.14523 1.15961 1.17191 1.19057 1.22917 1.24042 1.26199 1.30973 1.33302 1.36936 1.42170 1.43853 1.55711 1.68744 1.80271 22.30503 22.50434 22.51783 22.53414 22.56394 22.58528 22.61445 22.64469 22.66534 22.67428 22.73038 22.75788 22.80763 31.56265 41.56447 41.56867 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|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 -18.78320 -18.73492 -14.02335 -9.97288 -9.95362 -9.94757 -9.94670 -9.94166 -9.94135 -9.91484 -9.90989 -9.90981 -9.90803 -9.90652 -9.90317 -9.89562 -0.95849 -0.92890 -0.88000 -0.77392 -0.74741 -0.69919 -0.69203 -0.68242 -0.63996 -0.61266 -0.57459 -0.57061 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-0.504622 0.063817 -0.569860 -0.546293 0.331436 -0.535515 0.205289 0.218747 0.209209 0.224671 0.220306 0.228266 0.215888 0.220560 0.238037 0.240976 0.245451 0.297737 0.245720 0.215221 0.215119 0.00000 -5.21162320e-01 2.61155751e+00 1.29740548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3247 6.6379 0.3298 6.7768 -74.6124 -103.9799 -95.2502 3.6010 -0.9888 0.3440 16.6684 -12.6991 -3.9693 3.6010 -0.9888 0.3440 29.3543 61.5408 -2.7395 1.8463 15.2331 0.9843 -4.0017 -7.1768 -0.1245 -0.5931 -2466.4151 -2108.9740 -160.9985 103.3140 2.7380 -48.6474 -1.4502 3.5957 5.7587 -784.0386 -518.7567 -341.8105 0.1538 -2.7190 10.6955 0 -708.6578814 4.331E-9 4.513E-5 12.392563,-9.4414505,-2.9511124,2.6772789,-0.7351793,0.2557696 C01 [X(C13H15N1O2)] -0.5211623 2.6115575 0.1297405 @ 0.000049422 -0.000230347 -0.000001689 0.000019910 -0.000015915 -0.000019116 0.000003048 0.000009751 -0.000015363 0.000024626 0.000001333 0.000011701 -0.000011643 0.000008333 0.000010642 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AuxInfo=1/0/N:16,6,8,11,5,9,13,14,7,15,10,12,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31O1ONC3CCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s9;s1s10s11;s7;s10;s2s13s14;s2;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000294100 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,6,8,11,5,9,13,14,7,15,10,12,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31O1ONC3CCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s9;s1s10s11;s7;s10;s2s13s14;s2;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17043.inp" -scrdir="/scratch/" chk=000294100-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 000294100 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 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000361 0.000051 0.003799 0.000995 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.813633e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.4057144047 190 444 190 58 58 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 31 31 31 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 0 202.1445999999999 AuxInfo=1/0/N:16,6,8,11,5,9,13,14,7,15,10,12,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31O1ONC3CCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s9;s1s10s11;s7;s10;s2s13s14;s2;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068532 0.000000 4.186053 5.673787 0.000000 3.716638 4.268903 1.405626 0.000000 5.652401 6.560576 1.475097 2.492771 0.000000 6.439394 6.280293 2.477786 2.862970 1.538966 0.000000 4.892118 3.784972 2.470943 1.431668 2.886908 2.535478 0.000000 6.259216 5.047656 2.929736 2.564892 2.521232 1.543020 1.525104 0.000000 3.664172 6.459684 1.476081 2.466049 2.513430 3.836655 3.777754 4.367056 0.000000 2.424265 3.703289 2.470156 1.441414 3.814488 4.288411 2.469390 3.875739 2.849027 0.000000 2.443349 6.214375 2.478251 2.891454 3.811369 4.883396 4.317171 5.250915 1.536303 2.549952 0.000000 1.268518 4.877234 2.919262 2.547171 4.388634 5.193654 3.840009 5.111080 2.532657 1.484749 1.531181 0.000000 5.092238 2.506013 3.748921 2.457074 4.293443 3.825643 1.409543 2.541892 4.904974 2.818945 5.164003 4.301303 0.000000 2.863193 2.387966 3.761911 2.479511 4.966765 5.153201 2.841741 4.366589 4.252460 1.416004 3.848383 2.493346 2.435912 0.000000 4.266157 1.409664 4.266779 2.861303 5.169291 4.980985 2.468928 3.860039 5.109877 2.449973 4.992150 3.790997 1.420394 1.403665 0.000000 6.495269 1.461378 6.536723 5.156235 7.181808 6.634745 4.301777 5.240697 7.510057 4.902602 7.442022 6.199344 2.892358 3.719715 2.453460 0.000000 6.051398 6.812572 2.144889 2.981010 1.115700 2.182470 3.249356 2.793386 2.885335 4.236020 4.335331 4.833332 4.571953 5.315381 5.462738 7.381405 0.000000 6.107454 7.544280 2.099145 3.365857 1.106303 2.186114 3.910636 3.489911 2.670149 4.563840 3.959272 4.864354 5.318096 5.820092 6.142034 8.208181 1.789386 0.000000 7.499910 7.193264 3.428729 3.924986 2.173704 1.105283 3.490563 2.191647 4.663745 5.361986 5.836403 6.244887 4.695583 6.205837 5.942969 7.407828 2.494363 2.519923 0.000000 6.412376 6.385521 2.735863 3.085958 2.167357 1.106038 2.872198 2.186122 4.055388 4.380677 4.846095 5.199078 4.054989 5.234020 5.114438 6.772464 3.090752 2.493190 1.787093 0.000000 6.757765 5.388600 3.440883 3.147900 2.849047 2.175135 2.167959 1.109985 4.739387 4.405175 5.786455 5.633274 2.986475 4.844659 4.282658 5.481195 2.668756 3.847408 2.454710 3.088906 0.000000 6.985711 5.100374 3.892781 3.403149 3.484300 2.188069 2.167659 1.106235 5.360067 4.586946 6.120725 5.892840 2.706351 4.851955 4.099947 5.031832 3.828950 4.338889 2.581622 2.481513 1.773356 0.000000 4.551521 7.497127 2.103337 3.368134 2.614329 4.020505 4.569017 4.882933 1.105162 3.897888 2.181399 3.490677 5.805151 5.311576 6.126991 8.502561 3.022156 2.297980 4.676581 4.173603 5.253242 5.852804 0.000000 3.815525 6.558195 2.139055 2.871315 2.958073 4.356362 4.083567 4.688036 1.116057 3.129635 2.179794 2.836198 5.118430 4.411960 5.264130 7.609805 2.906070 3.249286 5.100843 4.799917 4.818221 5.753783 1.791917 0.000000 2.954519 6.500041 2.759898 3.214317 3.993469 4.868952 4.541666 5.390144 2.174150 2.995470 1.109585 2.146062 5.401814 4.223716 5.290095 7.684787 4.744437 3.988322 5.821925 4.584317 6.093251 6.137320 2.489301 3.095756 0.000000 2.593072 7.023282 3.442151 3.922477 4.667186 5.867932 5.353940 6.279360 2.194079 3.445479 1.103193 2.160223 6.159917 4.635439 5.876796 8.315482 5.068395 4.688349 6.765203 5.866267 6.737417 7.185853 2.560612 2.503688 1.788013 0.000000 6.168839 2.786736 4.621027 3.438758 4.910441 4.163057 2.153520 2.708977 5.871417 3.914916 6.224703 5.396970 1.096097 3.434156 2.191164 2.579004 5.122231 5.942523 4.854793 4.417256 3.010043 2.487735 6.713702 6.067916 6.422413 7.233999 0.000000 2.519978 2.603397 4.632891 3.461929 5.930952 6.208697 3.935715 5.460661 4.871420 2.165463 4.182611 2.672811 3.435626 1.094144 2.175675 4.059776 6.270110 6.723084 7.272930 6.243212 5.919231 5.926027 5.931118 4.974730 4.570822 4.781043 4.351241 0.000000 7.049732 2.046222 7.538050 6.141650 8.246759 7.728980 5.372009 6.340740 8.433861 5.731002 8.253138 6.921682 3.965976 4.434144 3.331947 1.100117 8.438100 9.268206 8.507186 7.841470 6.561227 6.113968 9.452963 8.504003 8.501262 9.069322 3.672724 4.537913 0.000000 6.895562 2.134809 6.524211 5.200409 7.011835 6.464579 4.217153 4.976285 7.532123 5.132882 7.666461 6.496749 2.879815 4.089627 2.779435 1.108597 7.056600 8.085390 7.138251 6.770572 4.998061 4.801177 8.512505 7.515530 8.012630 8.537541 2.377665 4.559353 1.803661 0.000000 6.873792 2.134897 6.539768 5.210229 7.085937 6.339941 4.226738 4.995893 7.643475 5.133767 7.599757 6.470829 2.881837 4.090336 2.783097 1.108624 7.401712 8.066667 7.072271 6.348761 5.378212 4.585056 8.564683 7.883796 7.697516 8.549060 2.372994 4.551738 1.803478 1.809577 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,6,8,11,5,9,13,14,7,15,10,12,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:31O1ONC3CCC3CCC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s9;s1s10s11;s7;s10;s2s13s14;s2;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7067009 0.4631865 0.2858219 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= 8001 NPrTT= 40851 LenC2= 7393 LenP2D= 24989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.35D-04 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.404908030233 -708.487607591602 -0.082699561369 -708.534748858093 -0.047141266491 -708.145427097056 0.389321761037 -708.624936962437 -0.479509865382 -708.657351132356 -0.032414169919 -708.657778483975 -0.000427351619 -708.657837138149 -0.000058654174 -708.657854685363 -0.000017547214 -708.657857048755 -0.000002363392 -708.657851709472 0.000005339283 -708.657851742429 -0.000000032957 -708.657851814985 -0.000000072555 -708.657851924214 -0.000000109230 -708.657851939854 -0.000000015639 -708.657851940728 -0.000000000874 -708.657851940775 -0.000000000048 -708.657851940799 -0.000000000024 -708.657851940787 0.000000000013 -708.657851941 19 7.051884449993e+02 -3.832207771833e+03 1.327955760488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122583. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 6.12D+02 1.89D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.96D+02 2.35D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 5.92D-01 6.41D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 3.27D-04 1.74D-03. 60 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 3.54D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 2.57D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 1.08D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.889 1.386 181.991 1.154 -1.423 86.995 361.427 -13.742 399.086 0.978 -2.869 144.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824.400S 2018-04-16T11:00:13.000+02:00 -18.78319 -18.73492 -14.02334 -9.97288 -9.95361 -9.94757 -9.94670 -9.94166 -9.94135 -9.91484 -9.90989 -9.90981 -9.90803 -9.90652 -9.90317 -9.89562 -0.95849 -0.92890 -0.88000 -0.77391 -0.74741 -0.69919 -0.69203 -0.68242 -0.63996 -0.61266 -0.57459 -0.57061 -0.56481 -0.49838 -0.48116 -0.46605 -0.46068 -0.45520 -0.42469 -0.41804 -0.40723 -0.40040 -0.39420 -0.38509 -0.38171 -0.36769 -0.36605 -0.35593 -0.35079 -0.34039 -0.33392 -0.32438 -0.31258 -0.30866 -0.30060 -0.29380 -0.27824 -0.27154 -0.22418 -0.21759 -0.18641 -0.15719 -0.08042 -0.01848 0.00980 0.04923 0.07179 0.08142 0.08506 0.09154 0.09487 0.10401 0.10897 0.11977 0.13449 0.14564 0.14922 0.15442 0.15971 0.16322 0.16913 0.17012 0.17387 0.17471 0.18194 0.18952 0.19283 0.20004 0.20500 0.21795 0.22171 0.23326 0.23562 0.24751 0.25810 0.25931 0.27523 0.27735 0.28580 0.29951 0.30334 0.31147 0.31197 0.31572 0.32474 0.33044 0.34024 0.34965 0.35809 0.36082 0.37105 0.38353 0.40123 0.40421 0.40761 0.41755 0.42618 0.42969 0.43505 0.45018 0.46115 0.46873 0.48036 0.49452 0.50231 0.52172 0.52575 0.54240 0.55802 0.59007 0.59615 0.61055 0.62255 0.64493 0.67176 0.69567 0.72257 0.75421 0.76475 0.78597 0.79280 0.79592 0.81949 0.84233 0.85305 0.86994 0.87420 0.90295 0.91028 0.93765 0.94337 0.96878 0.98402 1.01557 1.02511 1.04940 1.05113 1.07682 1.08123 1.09432 1.09668 1.12189 1.13012 1.14523 1.15961 1.17192 1.19056 1.22917 1.24042 1.26199 1.30973 1.33302 1.36936 1.42170 1.43854 1.55712 1.68745 1.80271 22.30503 22.50435 22.51783 22.53414 22.56394 22.58529 22.61445 22.64469 22.66535 22.67428 22.73038 22.75789 22.80763 31.56266 41.56447 41.56867 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 O O N C 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 -0.228264 -0.263682 -0.151582 0.121359 -0.379072 -0.427769 0.404249 -0.546018 -0.392642 0.183201 -0.504645 0.063856 -0.569881 -0.546345 0.331529 -0.535516 0.205285 0.218753 0.209212 0.224680 0.220303 0.228265 0.215887 0.220562 0.238044 0.240981 0.245453 0.297738 0.245722 0.215220 0.215119 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 O O N C C C C C C C C C C C C C -0.228264 -0.263682 -0.151582 0.121359 0.044967 0.006123 0.404249 -0.097451 0.043807 0.183201 -0.025621 0.063856 -0.324428 -0.248608 0.331529 0.140545 0.00000 5.98524904e-01 -2.59452226e+00 1.37166547e-01 2.03889334e+02 1.38590083e+00 1.81991267e+02 1.15384928e+00 -1.42322766e+00 8.69946387e+01 -12.5371 -1.1476 -0.0009 -0.0005 0.0001 7.1927 57.9630 74.4869 83.2024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.8901 74.4812 83.1954 133.0343 169.7398 173.0354 192.5832 224.7940 257.9476 275.0851 303.1938 364.2355 373.8932 393.2484 395.6868 452.8248 483.4797 487.9038 514.2952 524.0679 555.4609 590.6557 639.0930 664.1556 684.6749 751.8383 810.8486 851.2823 875.8726 883.0631 890.5355 905.0198 925.2799 943.9164 995.6573 1015.9516 1037.4284 1054.8518 1079.0452 1086.9475 1109.6478 1109.7481 1149.3143 1155.5957 1167.3146 1185.0761 1199.9981 1218.5275 1226.5090 1257.8711 1270.2144 1299.2125 1319.3669 1323.1306 1326.8905 1346.9842 1352.3270 1385.9415 1398.3968 1429.9476 1433.1332 1443.1968 1454.9697 1464.2281 1464.7068 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