Gaussian 09 GINC-KIMIK2022 CBGUSER 000253910 EM64L-G09RevD.01 14-Feb-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 216.15129999999988 0 1 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,7,12,10,11,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:35O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27558.inp" -scrdir="/scratch/" chk=000253910.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 000253910 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 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 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 10 11 5 6 7 10 11 30 8 18 19 9 20 21 10 22 23 24 25 26 27 28 29 12 13 14 15 31 16 32 17 33 17 34 35 1.2073 1.2055 1.5037 1.5009 1.4931 1.423 1.4295 1.035 1.5283 1.1114 1.1144 1.5284 1.1115 1.1145 1.5344 1.114 1.1159 1.0979 1.0962 1.0959 1.0981 1.0963 1.0958 1.5018 1.4006 1.4009 1.3977 1.0903 1.3978 1.0915 1.3993 1.089 1.3989 1.0893 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 10 10 11 3 3 3 8 8 18 3 3 3 9 9 20 3 3 3 10 10 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 4 2 2 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 11 30 30 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 7 7 4 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 111.7949 110.4279 111.4143 126.3936 115.8665 117.6492 109.8187 112.7413 108.3574 110.3006 109.1064 106.3888 110.2133 112.749 107.758 110.2948 109.1307 106.5426 110.5691 114.2031 110.1593 108.0584 107.7086 105.8476 111.1743 112.1628 110.8142 107.0029 107.7625 107.7141 111.1642 112.2542 110.891 107.0917 107.6444 107.5732 123.7953 121.6431 114.5433 123.2709 124.3659 112.3327 120.8223 118.6277 120.5148 119.5861 120.2875 120.1232 119.6018 119.9905 120.405 120.0751 119.9095 120.0151 120.0525 119.8678 120.0784 120.1658 119.9136 119.9201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 30 30 10 10 30 30 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 2 2 4 4 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 1 7 1 7 2 12 2 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 4 1 4 1 4 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -74.3736 49.0575 166.5369 160.9782 -75.5907 41.8887 163.1504 -73.1264 44.1628 -72.7526 50.9706 168.2598 -79.5289 42.5898 161.5336 155.6056 -82.2756 36.6681 5.7611 -172.7034 -170.6743 10.8611 8.9792 -172.9501 -174.6418 3.429 -51.2603 68.5014 -171.079 -176.111 -56.3492 64.0704 67.3683 -172.87 -52.4503 -52.9015 67.0289 -172.6157 -178.0368 -58.1064 62.249 65.2452 -174.8244 -54.4689 139.859 -41.6398 14.2022 -167.2966 -99.728 78.7732 -122.6722 55.1814 59.282 -122.8645 178.2562 -1.0928 0.4431 -178.9059 -178.6023 0.8067 -0.742 178.6671 0.0994 -179.6887 179.4495 -0.3386 0.4983 -179.9126 -178.9082 0.6808 -0.34 179.9366 179.4478 -0.2755 0.0389 179.7623 -179.5493 0.1741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 210 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= 9591 NPrTT= 48616 LenC2= 8658 LenP2D= 27942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.00D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00277 0.00315 0.00394 0.00443 0.00556 0.00862 0.01078 0.01389 0.01694 0.02034 0.02061 0.02079 0.02096 0.02101 0.02106 0.02109 0.02114 0.02129 0.03436 0.03913 0.04202 0.04442 0.04701 0.05276 0.05341 0.05437 0.05460 0.05626 0.05637 0.05709 0.06403 0.09437 0.09456 0.10045 0.12900 0.12922 0.14585 0.14760 0.15595 0.15887 0.15962 0.16001 0.16002 0.16007 0.16025 0.16046 0.16081 0.16111 0.16231 0.18917 0.19888 0.21641 0.21991 0.22039 0.22581 0.23077 0.23548 0.23907 0.24415 0.25110 0.25466 0.27599 0.29705 0.29808 0.30876 0.31949 0.32054 0.32149 0.32181 0.32338 0.32428 0.32458 0.32574 0.33397 0.33891 0.33941 0.34074 0.34151 0.34206 0.34336 0.34611 0.34660 0.34855 0.34904 0.34946 0.37011 0.39110 0.40176 0.41764 0.41836 0.42843 0.44686 0.45818 0.45909 0.47463 0.55654 0.83685 1.01413 RFO step: Lambda=-2.60733343D-07. 1 2 0.00123700 0.00000055 0.00000036 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.36888 2.38156 2.83314 2.82470 2.81120 2.65371 2.66606 1.96892 2.90857 2.10871 2.09017 2.90868 2.10886 2.08668 2.93509 2.09828 2.08899 2.08771 2.08752 2.08829 2.08763 2.08816 2.08876 2.85814 2.68573 2.68247 2.66825 2.07252 2.66292 2.06928 2.67223 2.07032 2.67465 2.06989 2.07052 1.97807 1.94208 1.98055 2.25796 1.89901 2.12566 1.97823 1.92942 1.86915 1.92312 1.89756 1.86161 1.97043 1.93272 1.87667 1.92069 1.89872 1.86046 1.96502 1.97821 1.91632 1.87588 1.85801 1.86380 1.93158 1.96264 1.91729 1.88807 1.88718 1.87464 1.93005 1.95985 1.92232 1.88360 1.89094 1.87480 2.22788 2.12946 1.92526 2.15076 2.12606 2.00632 2.16813 2.03734 2.07765 2.09982 2.11718 2.06591 2.10504 2.05659 2.12154 2.09827 2.09069 2.09421 2.09555 2.09237 2.09526 2.09000 2.09548 2.09770 -1.26952 0.89947 2.92102 2.75672 -1.35747 0.66408 2.75884 -1.36180 0.66441 -1.28714 0.87540 2.90162 -1.50942 0.62453 2.70707 2.51814 -1.63109 0.45144 -0.01155 -3.11640 -3.11724 0.06110 -0.07502 3.07689 3.02659 -0.10469 -1.00279 1.11098 -3.08544 3.10797 -1.06143 1.02533 1.07358 -3.09583 -1.00906 -1.03744 1.06764 -3.12698 3.07660 -1.10151 0.98706 1.04428 -3.13383 -1.04526 2.87514 -0.30076 0.68447 -2.49144 -1.30744 1.79985 2.96566 -0.16331 -0.18608 2.96813 -3.13319 -0.01709 -0.00449 3.11161 3.13753 0.00153 0.00787 -3.12813 -0.00237 3.13321 -3.11921 0.01637 -0.00436 3.13904 3.13143 -0.00836 0.00594 -3.14111 -3.12963 0.00650 -0.00259 -3.13871 3.13719 0.00106 -0.00005 -0.00019 -0.00002 0.00007 -0.00001 0.00005 -0.00004 0.00010 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00016 0.00007 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00002 -0.00009 0.00007 0.00001 -0.00008 -0.00007 0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00003 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00008 0.00005 0.00001 -0.00008 0.00012 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00011 0.00001 0.00005 -0.00014 0.00009 -0.00013 0.00001 0.00004 0.00007 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00014 0.00000 0.00007 -0.00001 0.00005 0.00004 0.00000 -0.00006 0.00003 0.00002 0.00001 0.00000 0.00007 -0.00007 0.00005 -0.00005 -0.00001 0.00001 0.00013 -0.00004 -0.00009 0.00006 0.00001 -0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00012 -0.00010 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00044 -0.00044 -0.00038 -0.00057 -0.00057 -0.00052 -0.00100 -0.00098 -0.00104 -0.00082 -0.00079 -0.00085 -0.00021 -0.00034 -0.00024 -0.00035 -0.00048 -0.00037 -0.00064 -0.00054 -0.00044 -0.00034 -0.00087 -0.00074 -0.00111 -0.00097 -0.00096 -0.00097 -0.00100 -0.00093 -0.00095 -0.00097 -0.00100 -0.00101 -0.00103 -0.00050 -0.00057 -0.00057 -0.00053 -0.00059 -0.00059 -0.00047 -0.00054 -0.00054 0.00037 0.00028 0.00047 0.00038 0.00040 0.00031 0.00110 0.00093 0.00096 0.00080 -0.00023 -0.00033 -0.00006 -0.00016 0.00016 0.00007 0.00001 -0.00009 0.00006 0.00007 0.00015 0.00016 0.00004 0.00004 0.00014 0.00014 0.00000 -0.00003 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00001 -0.00006 -0.00018 0.00001 0.00007 -0.00002 0.00009 0.00004 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00013 0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00012 -0.00008 -0.00003 0.00007 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00017 -0.00005 0.00002 -0.00010 0.00025 -0.00015 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00010 0.00002 0.00000 -0.00008 -0.00005 0.00000 -0.00041 0.00017 -0.00002 0.00011 -0.00001 0.00018 -0.00011 0.00013 -0.00002 0.00005 0.00001 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00008 0.00010 -0.00018 0.00011 -0.00003 -0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00007 -0.00004 0.00002 0.00004 -0.00006 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 0.00204 0.00207 0.00205 0.00192 0.00195 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0.00003 0.00012 0.00002 0.00001 -0.00006 -0.00004 -0.00006 -0.00055 0.00017 0.00005 0.00009 0.00004 0.00022 -0.00011 0.00007 0.00001 0.00007 0.00003 -0.00007 0.00006 -0.00008 0.00007 -0.00004 -0.00003 0.00002 0.00020 0.00006 -0.00027 0.00017 -0.00002 -0.00015 -0.00004 0.00001 0.00004 -0.00005 0.00019 -0.00014 0.00002 0.00002 -0.00004 0.00005 -0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00005 0.00001 0.00004 0.00159 0.00163 0.00167 0.00134 0.00138 0.00142 -0.00023 -0.00021 -0.00027 0.00004 0.00006 0.00001 -0.00010 -0.00027 0.00016 -0.00045 -0.00061 -0.00018 -0.00029 -0.00013 -0.00013 0.00003 -0.00108 -0.00069 -0.00125 -0.00086 0.00091 0.00097 0.00094 0.00094 0.00101 0.00097 0.00088 0.00095 0.00091 -0.00027 -0.00034 -0.00032 -0.00034 -0.00041 -0.00039 -0.00021 -0.00028 -0.00026 0.00083 0.00068 0.00091 0.00077 0.00060 0.00045 0.00109 0.00070 0.00070 0.00032 -0.00048 -0.00038 -0.00009 0.00001 0.00040 0.00027 0.00004 -0.00009 0.00008 0.00017 -0.00001 0.00008 0.00002 -0.00007 0.00015 0.00006 -0.00003 0.00003 -0.00012 -0.00006 -0.00002 -0.00008 0.00007 0.00001 2.36880 2.38133 2.83312 2.82485 2.81123 2.65381 2.66602 1.96911 2.90860 2.10870 2.09017 2.90870 2.10885 2.08669 2.93500 2.09825 2.08898 2.08767 2.08747 2.08835 2.08763 2.08814 2.08875 2.85831 2.68561 2.68243 2.66836 2.07252 2.66291 2.06929 2.67222 2.07031 2.67467 2.06989 2.07052 1.97827 1.94213 1.98058 2.25792 1.89912 2.12559 1.97814 1.92939 1.86919 1.92321 1.89752 1.86164 1.97055 1.93274 1.87668 1.92063 1.89869 1.86040 1.96447 1.97839 1.91637 1.87597 1.85805 1.86402 1.93147 1.96270 1.91730 1.88814 1.88721 1.87457 1.93011 1.95978 1.92239 1.88355 1.89091 1.87481 2.22808 2.12952 1.92499 2.15092 2.12604 2.00617 2.16808 2.03735 2.07769 2.09977 2.11737 2.06577 2.10506 2.05661 2.12150 2.09832 2.09062 2.09423 2.09555 2.09233 2.09531 2.08994 2.09549 2.09774 -1.26793 0.90110 2.92268 2.75806 -1.35609 0.66549 2.75861 -1.36202 0.66415 -1.28710 0.87546 2.90163 -1.50952 0.62426 2.70722 2.51770 -1.63171 0.45125 -0.01184 -3.11652 -3.11737 0.06113 -0.07609 3.07620 3.02534 -0.10555 -1.00189 1.11196 -3.08450 3.10892 -1.06042 1.02630 1.07446 -3.09488 -1.00816 -1.03771 1.06730 -3.12730 3.07626 -1.10192 0.98667 1.04407 -3.13411 -1.04552 2.87597 -0.30008 0.68538 -2.49067 -1.30684 1.80030 2.96675 -0.16261 -0.18538 2.96845 -3.13367 -0.01748 -0.00458 3.11161 3.13793 0.00180 0.00791 -3.12822 -0.00229 3.13338 -3.11922 0.01645 -0.00435 3.13897 3.13157 -0.00830 0.00591 -3.14108 -3.12975 0.00644 -0.00261 -3.13879 3.13726 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000031 0.004253 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.017870e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 10 11 5 6 7 10 11 30 8 18 19 9 20 21 10 22 23 24 25 26 27 28 29 12 13 14 15 31 16 32 17 33 17 34 35 1.2536 1.2603 1.4992 1.4948 1.4876 1.4043 1.4108 1.0419 1.5391 1.1159 1.1061 1.5392 1.116 1.1042 1.5532 1.1104 1.1054 1.1048 1.1047 1.1051 1.1047 1.105 1.1053 1.5125 1.4212 1.4195 1.412 1.0967 1.4092 1.095 1.4141 1.0956 1.4154 1.0953 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 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 5 5 6 10 10 11 3 3 3 8 8 18 3 3 3 9 9 20 3 3 3 10 10 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 4 2 2 4 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 11 30 30 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 7 7 4 12 12 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 113.3353 111.2728 113.4773 129.3718 108.8053 121.7912 113.3445 110.5478 107.0942 110.1865 108.7223 106.6623 112.8975 110.7368 107.5255 110.0476 108.7888 106.5964 112.5872 113.3433 109.797 107.4798 106.4562 106.7881 110.6715 112.4508 109.8528 108.1784 108.1277 107.409 110.5839 112.2914 110.1409 107.9223 108.3427 107.4179 127.648 122.0091 110.309 123.2292 121.8144 114.9537 124.2245 116.731 119.0406 120.3111 121.3054 118.3679 120.6101 117.8338 121.5553 120.2223 119.7876 119.9893 120.0661 119.8841 120.0498 119.7479 120.062 120.1894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 30 30 10 10 30 30 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 2 2 4 4 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 1 7 1 7 2 12 2 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 4 1 4 1 4 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -72.7383 51.5361 167.3619 157.9485 -77.7771 38.0487 158.07 -78.0256 38.0681 -73.7478 50.1567 166.2504 -86.4831 35.7832 155.1034 144.2789 -93.4548 25.8654 -0.6619 -178.5564 -178.6048 3.5006 -4.2982 176.2926 173.4108 -5.9985 -57.4559 63.6547 -176.7825 178.0737 -60.8157 58.7471 61.5114 -177.3779 -57.8151 -59.4408 61.1712 -179.1629 176.2762 -63.1118 56.5541 59.8328 -179.5552 -59.8893 164.7334 -17.2325 39.217 -142.7489 -74.9106 103.1236 169.92 -9.357 -10.6616 170.0615 -179.5187 -0.9794 -0.2574 178.2819 179.767 0.0874 0.4508 -179.2287 -0.136 179.5197 -178.7177 0.938 -0.25 179.8538 179.4174 -0.4787 0.3406 -179.9723 -179.3144 0.3727 -0.1484 -179.8351 179.7476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,7,12,10,11,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:35O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848418 0.000000 3.529425 5.063848 0.000000 2.322511 2.321125 2.819282 0.000000 3.888747 5.567707 1.503683 3.577726 0.000000 4.818205 6.367207 1.500933 4.074389 2.487930 0.000000 2.399168 4.430708 1.493140 2.488686 2.461264 2.473613 0.000000 5.117726 6.240531 2.480906 4.276805 1.528257 3.095428 3.780938 0.000000 5.292564 6.402253 2.484788 4.181335 3.812351 1.528429 3.071422 4.279444 0.000000 1.207347 2.943231 2.488747 1.423044 3.138834 3.785550 1.534432 4.281181 4.182528 0.000000 2.948442 1.205525 4.216909 1.429515 4.815071 5.469274 3.862450 5.335247 5.456967 2.546083 0.000000 4.396546 2.398487 4.855511 2.435277 5.454478 5.952868 4.882774 5.586110 5.771985 3.806811 1.501829 0.000000 5.058879 3.484055 4.822973 3.033554 5.159769 5.887737 5.235732 4.921165 5.879996 4.360480 2.524388 1.400561 0.000000 5.385598 3.040992 5.973393 3.521821 6.737370 6.920493 5.904764 6.871004 6.472776 4.854176 2.496845 1.400943 2.432443 0.000000 6.446461 4.693382 5.917691 4.350467 6.255372 6.803737 6.480191 5.763385 6.657548 5.710231 3.801931 2.418269 1.397670 2.802006 0.000000 6.704982 4.377110 6.882372 4.701791 7.603710 7.708757 7.028076 7.490932 7.180589 6.093396 3.784133 2.418907 2.802623 1.397801 2.425267 0.000000 7.156667 5.053260 6.857761 5.035658 7.394789 7.656125 7.276299 7.008618 7.263812 6.452783 4.291730 2.790396 2.423127 2.422624 1.399259 1.398864 0.000000 4.398583 6.444661 2.188235 4.512701 1.111409 2.706246 2.884290 2.179308 4.195408 3.816510 5.786002 6.524128 6.268387 7.794299 7.362809 8.693328 8.503020 0.000000 3.209734 4.897945 2.135030 3.241710 1.114368 3.427132 2.552937 2.166166 4.613758 2.708874 4.307830 5.101059 4.876689 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6.260257 7.395380 3.476711 5.207884 4.647922 2.182324 4.133762 5.029934 1.105325 5.230874 6.342149 6.500228 5.645451 7.867414 6.410400 8.432648 7.793438 4.859111 5.536011 2.505507 2.501789 4.848505 3.628868 5.224690 4.528397 6.061019 1.791847 1.781572 0.000000 3.192863 3.282486 1.953769 1.041909 2.727122 3.100734 2.328404 3.207275 3.361186 2.000219 2.150531 2.645332 2.561060 4.037988 3.915667 5.006533 4.961091 3.751720 2.718354 3.976532 3.574729 3.275345 2.913899 2.727588 3.783634 4.105721 3.018807 3.452861 4.443807 0.000000 4.969054 4.099725 3.353210 2.630545 4.045902 3.920195 4.118053 3.810104 3.690719 3.859584 2.859054 2.200570 1.096729 3.453446 2.160564 3.923314 3.431799 5.090364 4.279408 5.002706 4.033337 5.127721 4.448491 2.972632 4.059628 4.735371 2.804909 4.038832 4.570584 1.953788 0.000000 5.390767 2.449799 6.467071 4.025259 6.763470 7.630538 6.440194 6.758482 7.573950 5.133243 2.638952 2.159989 3.428663 1.095017 3.917658 2.190846 3.449642 7.833829 6.227722 8.527316 7.964195 7.164689 6.948228 5.814030 7.518921 7.217758 6.880875 7.479805 8.593823 4.555044 4.346525 0.000000 7.352225 5.850226 5.614661 4.984302 6.047588 5.904663 6.562214 5.272862 5.529028 6.297700 4.763977 3.448227 2.175065 3.918537 1.095564 3.440796 2.179130 7.052312 6.344287 7.019845 5.671293 7.544534 6.865602 4.306209 5.275845 5.993870 4.466241 6.056733 6.105197 4.387117 2.477419 5.013122 0.000000 7.684560 4.878532 7.909087 5.875575 8.148653 8.840680 8.255124 7.699077 8.642542 7.186869 4.670070 3.447472 3.922453 2.173379 3.440813 1.095339 2.180746 9.258527 7.823523 9.874204 8.926834 9.089548 8.730165 6.614159 8.256055 8.118992 7.726956 8.761669 9.518744 6.043604 5.018613 2.528017 4.347376 0.000000 8.456070 6.158400 7.569656 6.229046 7.855501 8.145108 8.297294 7.087756 7.820960 7.632099 5.446777 3.936732 3.442422 3.440276 2.180002 2.182521 1.095674 8.931648 7.864772 9.253453 7.994554 9.236241 8.691401 6.003168 7.327331 7.598090 6.774685 8.186235 8.494977 5.976219 4.331297 4.359839 2.510558 2.514827 0.000000 0.6129461 0.2915067 0.2340977 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= 203 203 203 203 203 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 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= 9591 NPrTT= 48616 LenC2= 8715 LenP2D= 28282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.721633993082 -764.592051138320 0.129582854762 -764.996887643563 -0.404836505243 -765.057292285951 -0.060404642388 -765.106310840678 -0.049018554727 -765.125094264948 -0.018783424269 -765.126149194134 -0.001054929187 -765.126244551474 -0.000095357340 -765.126254318546 -0.000009767072 -765.126305582934 -0.000051264389 -765.126303953815 0.000001629120 -765.126306219979 -0.000002266164 -765.126306168313 0.000000051665 -765.126306256294 -0.000000087981 -765.126306258318 -0.000000002024 -765.126306258419 -0.000000000101 -765.126306258436 -0.000000000018 -765.126306258430 0.000000000006 -765.126306258 18 7.619666059327e+02 -4.153275458760e+03 1.441066467794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.85622542e-01 2.37150764e-01 2.53436218e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 1 1 1 0.004925121 -0.012920914 -0.071682702 0.029735474 -0.000274413 -0.068329437 -0.013251902 0.004264933 -0.007006356 -0.004635718 -0.001854164 0.009976139 0.011706107 0.000046174 -0.000492316 0.006168063 -0.006951866 0.007104347 0.000503120 0.004331189 0.008331620 -0.000340176 -0.004510228 0.001620882 -0.000044962 0.002418898 0.003520711 -0.000610422 0.011533581 0.056580131 -0.033198865 0.004191122 0.058860162 -0.005950059 0.002760954 -0.008425811 -0.007983408 -0.003768381 0.001821825 0.005329568 0.005659770 -0.005593102 -0.001715321 -0.007882908 0.006875572 0.007993697 0.006686528 0.000117225 0.006369454 -0.002170260 0.009508830 -0.002435244 0.002826574 -0.001069615 -0.001423789 0.003627237 0.003579246 -0.001972288 -0.000375165 -0.003344499 0.002236284 0.003740193 -0.005044466 0.001929501 -0.002691843 0.000601270 0.001024878 -0.006318450 0.001427561 0.004826408 0.001088629 -0.000924120 -0.003847553 0.000727117 0.003844515 -0.002584524 -0.005863859 -0.000721103 0.002819316 -0.003321715 0.001944285 0.000116283 0.004457891 -0.003706591 -0.004073799 0.003763034 0.003437993 -0.003126338 -0.000732308 -0.006480690 -0.003329083 -0.002236320 -0.000882279 -0.000094940 0.001342249 -0.002280229 -0.000677067 -0.003444075 0.002801247 0.003235006 0.002507781 0.000781486 0.002377178 -0.000656989 0.003248271 0.071682702 0.014040775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.143760129496 -765.145065441504 -0.001305312008 -765.145067004812 -0.000001563308 -765.145065704967 0.000001299844 -765.145070920537 -0.000005215569 -765.145054358606 0.000016561931 -765.145054573512 -0.000000214906 -765.145054455449 0.000000118063 -765.145054605139 -0.000000149690 -765.145054609328 -0.000000004189 -765.145054609487 -0.000000000158 -765.145054609499 -0.000000000012 -765.145054609494 0.000000000005 -765.145054609 13 7.613216287989e+02 -4.164863811819e+03 1.447161136708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745368 -18.743456 -14.034040 -14.022665 -10.013680 -10.010648 -9.943050 -9.941562 -9.940450 -9.930594 -9.926861 -9.923085 -9.922491 -9.918990 -9.915915 -9.903291 -9.901453 -0.966033 -0.944807 -0.868561 -0.842099 -0.790526 -0.708274 -0.707773 -0.693925 -0.689048 -0.645283 -0.605480 -0.581370 -0.563950 -0.547547 -0.537435 -0.508717 -0.485452 -0.461485 -0.448313 -0.442775 -0.423397 -0.415405 -0.407203 -0.402763 -0.399517 -0.389816 -0.386911 -0.378729 -0.365120 -0.359314 -0.350948 -0.348226 -0.339206 -0.335228 -0.331381 -0.325112 -0.322225 -0.311894 -0.310993 -0.307751 -0.244334 -0.240003 -0.237301 -0.228657 -0.201303 -0.190857 -0.091792 -0.052134 -0.037406 0.018249 0.047526 0.065281 0.068346 0.083541 0.088161 0.097025 0.097938 0.101452 0.108399 0.118775 0.122774 0.127278 0.130941 0.140885 0.144677 0.152040 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85913 0.98092 0.85051 1.32602 1.00242 1.04028 0.42274 0.34969 0.21555 1.13255 0.85913 0.97895 0.85888 1.26637 1.00128 1.09941 0.39894 0.36144 0.25036 1.15943 0.83089 0.82560 0.77274 1.16064 0.90416 0.93472 0.42115 0.06554 0.11483 1.15919 0.83101 0.82803 0.74457 0.97694 1.10517 1.03402 0.10730 0.45375 0.20886 1.17436 0.81424 0.73344 0.62075 0.93066 0.77286 0.91538 0.19105 0.03173 0.14424 1.17435 0.81426 0.73379 0.61844 0.86757 0.89407 0.86033 0.14213 0.09475 0.11759 1.17430 0.81410 0.73000 0.67963 0.90169 0.91674 0.83066 0.16553 0.19531 0.07534 1.17424 0.81434 0.72537 0.68717 0.91912 0.90253 0.88775 0.21309 0.19201 0.16075 1.17425 0.81434 0.72597 0.68469 0.91349 0.88261 0.91153 0.20342 0.15049 0.20546 1.17458 0.81411 0.79404 0.25028 0.88398 0.73150 0.85275 0.08869 0.15724 0.05754 1.17455 0.81400 0.79248 0.24390 0.84454 0.74199 0.89603 0.08126 0.16537 0.05585 1.17437 0.81389 0.75299 0.48390 0.91065 0.79233 0.89715 -0.11949 0.20668 -0.14856 1.17439 0.81399 0.75201 0.56187 0.92512 0.77035 0.91425 0.16552 0.24439 0.00555 1.17441 0.81401 0.75580 0.56453 0.90137 0.74252 0.96011 0.07568 0.19938 0.14845 1.17441 0.81412 0.75473 0.52595 0.90461 0.76679 0.93441 0.00784 0.22477 0.13969 1.17441 0.81414 0.75594 0.52928 0.93113 0.76395 0.91047 0.16068 0.23497 -0.05100 1.17444 0.81415 0.75916 0.52657 0.90920 0.75436 0.93124 0.05300 0.22756 0.07700 0.51258 0.28175 0.51571 0.25137 0.51309 0.28287 0.51726 0.27257 0.50776 0.24426 0.50978 0.24242 0.50955 0.26072 0.51214 0.27791 0.50842 0.26669 0.50967 0.27377 0.51168 0.27067 0.50861 0.27086 0.46968 0.15074 0.51766 0.26862 0.50884 0.21301 0.51573 0.25413 0.51519 0.25019 0.51529 0.25093 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 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 H H H -0.179802 -0.207312 -0.189726 -0.448826 -0.328702 -0.317280 -0.483310 -0.676367 -0.666270 0.195289 0.190033 0.236081 -0.327432 -0.336250 -0.247337 -0.223982 -0.226688 0.205673 0.232915 0.204045 0.210166 0.247980 0.247800 0.229727 0.209953 0.224890 0.216563 0.217643 0.220528 0.379583 0.213725 0.278150 0.230141 0.234619 0.233779 0.00000 -1.28183065e+00 -7.20948639e-01 2.77573445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2581 -1.8325 7.0552 7.9843 -82.2030 -103.4966 -124.9007 -4.8129 4.4648 9.6746 21.3305 0.0368 -21.3672 -4.8129 4.4648 9.6746 89.8993 -126.7392 270.8785 9.6474 -49.7732 58.3147 34.6408 -84.8894 55.1710 -5.5085 -3782.3537 -892.7744 -2202.4443 120.5890 -184.9763 216.7584 218.5117 -230.9369 370.6551 -841.6542 -974.0534 -511.5215 72.2776 -88.4218 76.1153 0 -765.1450546 5.584E-9 4.139E-5 15.8586705,0.0273528,-15.8860232,-3.5782477,3.3195005,7.1928292 C01 [X(C13H18N2O2)] -1.2818307 -0.7209486 2.7757344 @ -0.000029784 -0.000002449 0.000047815 -0.000065349 -0.000068826 0.000167632 0.000072791 -0.000057338 -0.000046258 0.000032663 0.000006030 0.000024434 0.000016236 0.000013608 -0.000014867 0.000014469 0.000043932 0.000004807 -0.000070721 0.000036200 -0.000048945 0.000026445 0.000030618 0.000047935 -0.000018539 0.000011210 0.000022396 0.000002769 -0.000008821 -0.000086889 0.000011978 0.000077733 -0.000206415 0.000054564 -0.000017141 0.000090089 -0.000050537 0.000015582 -0.000126051 -0.000020888 0.000008418 0.000005219 0.000052397 -0.000015543 0.000026926 -0.000004702 -0.000008938 -0.000015522 -0.000008218 -0.000000937 0.000024453 -0.000004045 0.000014765 -0.000003262 0.000000729 -0.000012314 0.000006475 -0.000006657 0.000009254 0.000012015 -0.000002898 0.000008728 0.000006467 0.000025220 -0.000004961 -0.000002049 0.000017062 0.000007434 0.000000486 -0.000021307 0.000014841 -0.000001883 0.000001203 -0.000010468 -0.000017981 -0.000009542 -0.000016423 0.000004034 -0.000001488 0.000014327 0.000000458 0.000003738 -0.000009525 0.000000283 0.000013901 0.000010933 -0.000004455 -0.000014260 -0.000073819 0.000094471 -0.000003532 0.000003020 0.000006628 0.000002977 -0.000011390 -0.000001350 -0.000006020 -0.000002205 -0.000007152 -0.000006218 -0.000004964 -0.000006879 -0.000004434 -0.000000571 -0.000003067 216.15129999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,7,12,10,11,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:35O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000253910 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,7,12,10,11,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:35O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28510.inp" -scrdir="/scratch/" chk=000253910-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253910 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 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 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000271 0.000072 0.112600 0.029112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.2359941288 206 480 206 63 63 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 0 216.15129999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,7,12,10,11,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:35O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988864 0.000000 3.689449 4.966920 0.000000 2.386189 2.351028 2.643474 0.000000 4.286101 5.423086 1.499234 3.335500 0.000000 4.887703 6.243187 1.494767 3.897371 2.501479 0.000000 2.459232 4.486354 1.487622 2.428671 2.465575 2.493810 0.000000 5.499127 5.955630 2.538788 4.004636 1.539148 3.166434 3.816613 0.000000 5.229322 6.306939 2.528610 4.103942 3.840520 1.539209 3.163156 4.339073 0.000000 1.253558 2.993476 2.529883 1.404284 3.266425 3.782768 1.553184 4.397961 4.161001 0.000000 3.066513 1.260265 3.996198 1.410818 4.521596 5.211031 3.813602 4.920048 5.260153 2.544789 0.000000 4.536627 2.426003 4.576340 2.465440 5.039813 5.597915 4.818541 4.990429 5.502727 3.830375 1.512462 0.000000 5.259260 3.723385 4.245251 2.917782 4.775682 4.971221 4.864862 4.454508 4.761514 4.293894 2.593340 1.421230 0.000000 5.522673 2.828600 5.960546 3.738917 6.297651 7.008299 6.150024 6.133830 6.893208 5.021298 2.496784 1.419502 2.448169 0.000000 6.662478 4.879412 5.435648 4.326396 5.858068 5.979951 6.205674 5.236209 5.677906 5.704074 3.873724 2.457471 1.411978 2.823008 0.000000 6.870665 4.235740 6.857515 4.916414 7.150638 7.754904 7.255279 6.720337 7.554668 6.268301 3.809138 2.457191 2.827117 1.409156 2.447254 0.000000 7.363422 5.088594 6.638726 5.155807 6.963726 7.313987 7.282688 6.330543 7.033271 6.558177 4.351320 2.841059 2.450179 2.446921 1.414084 1.415363 0.000000 4.833863 6.369281 2.160389 4.300578 1.115881 2.712320 2.882375 2.190779 4.220155 3.958182 5.544009 6.142999 5.869710 7.401800 6.929882 8.264904 8.060099 0.000000 3.695385 4.782585 2.108546 3.008093 1.106071 3.416487 2.513971 2.164544 4.626957 2.855499 4.059815 4.766547 4.810745 5.916736 5.971693 6.890930 6.917440 1.782238 0.000000 5.137804 6.936722 2.158925 4.632185 2.925265 1.115958 2.699873 3.828031 2.189105 4.200196 6.012056 6.564725 6.037919 7.977661 7.085594 8.795483 8.407411 2.714706 3.794451 0.000000 5.761966 6.837704 2.108959 4.503635 2.565807 1.104224 3.408482 2.701972 2.164096 4.600630 5.722907 5.884700 5.076136 7.249832 5.896251 7.844227 7.256546 2.725479 3.632742 1.780062 0.000000 2.648689 5.094169 2.180582 3.273070 2.605521 3.074648 1.110360 4.125940 3.998375 2.163634 4.589082 5.698431 5.836334 6.970023 7.175929 8.122485 8.215451 2.647162 2.495385 2.927268 3.907970 0.000000 2.841129 4.961547 2.132831 3.005414 3.385038 2.536654 1.105447 4.654672 2.750944 2.146429 4.321773 5.292340 5.261221 6.638650 6.573240 7.718631 7.694442 3.685832 3.594316 2.591072 3.613017 1.778754 0.000000 5.384021 5.297258 2.792678 3.527848 2.188608 3.573697 4.014376 1.104769 4.441068 4.255245 4.205929 4.045860 3.469999 5.126434 4.192829 5.638432 5.239547 3.112044 2.519971 4.435910 3.205914 4.530518 4.836544 0.000000 6.263629 6.790625 2.866754 4.708675 2.210855 2.940147 4.298812 1.104667 4.047304 5.101780 5.674843 5.612222 4.833852 6.791829 5.460863 7.249092 6.663688 2.569146 3.104903 3.592947 2.135692 4.660191 4.952712 1.789491 0.000000 6.093770 6.509178 3.482064 4.775779 2.178399 4.149368 4.604659 1.105078 5.408812 5.108141 5.579546 5.656572 5.236850 6.662565 5.928386 7.215668 6.888918 2.517024 2.483596 4.660973 3.641528 4.714800 5.528359 1.789250 1.781000 0.000000 5.401418 5.923919 2.795290 3.837881 4.036601 2.187520 3.596382 4.236242 1.104728 4.262279 4.791922 4.766530 3.864490 6.108430 4.661771 6.641385 6.028368 4.645152 4.761702 3.109540 2.507801 4.571214 3.354399 4.077751 3.963924 5.338881 0.000000 4.694529 5.990800 2.834612 3.948004 4.294426 2.209187 2.917814 5.052521 1.105006 3.792407 5.088208 5.539948 5.021514 6.912098 6.060319 7.699475 7.334912 4.671982 4.898836 2.579676 3.103286 3.768916 2.179242 5.111295 4.934385 6.108470 1.786830 0.000000 6.260256 7.395379 3.476711 5.207884 4.647922 2.182324 4.133762 5.029934 1.105325 5.230874 6.342149 6.500229 5.645451 7.867414 6.410400 8.432648 7.793438 4.859111 5.536011 2.505507 2.501789 4.848505 3.628869 5.224690 4.528397 6.061019 1.791847 1.781572 0.000000 3.192864 3.282485 1.953769 1.041908 2.727123 3.100735 2.328405 3.207275 3.361186 2.000220 2.150531 2.645331 2.561059 4.037988 3.915666 5.006533 4.961091 3.751721 2.718355 3.976532 3.574729 3.275346 2.913899 2.727588 3.783633 4.105721 3.018807 3.452861 4.443807 0.000000 4.969054 4.099725 3.353210 2.630544 4.045903 3.920195 4.118054 3.810105 3.690719 3.859585 2.859054 2.200570 1.096729 3.453446 2.160564 3.923314 3.431799 5.090365 4.279409 5.002706 4.033337 5.127721 4.448491 2.972633 4.059627 4.735372 2.804909 4.038832 4.570584 1.953787 0.000000 5.390768 2.449799 6.467070 4.025259 6.763470 7.630538 6.440194 6.758482 7.573950 5.133243 2.638951 2.159989 3.428663 1.095017 3.917657 2.190845 3.449642 7.833829 6.227722 8.527315 7.964195 7.164689 6.948228 5.814030 7.518920 7.217758 6.880874 7.479805 8.593823 4.555043 4.346525 0.000000 7.352225 5.850226 5.614661 4.984302 6.047588 5.904662 6.562214 5.272862 5.529027 6.297699 4.763976 3.448227 2.175065 3.918538 1.095564 3.440796 2.179131 7.052312 6.344288 7.019844 5.671292 7.544534 6.865602 4.306209 5.275845 5.993870 4.466241 6.056733 6.105196 4.387116 2.477419 5.013122 0.000000 7.684560 4.878532 7.909087 5.875574 8.148654 8.840680 8.255124 7.699077 8.642541 7.186869 4.670070 3.447472 3.922453 2.173380 3.440812 1.095339 2.180746 9.258528 7.823524 9.874203 8.926834 9.089548 8.730165 6.614159 8.256054 8.118993 7.726955 8.761669 9.518744 6.043603 5.018613 2.528017 4.347376 0.000000 8.456070 6.158400 7.569656 6.229045 7.855501 8.145108 8.297294 7.087756 7.820960 7.632099 5.446776 3.936732 3.442422 3.440277 2.180002 2.182522 1.095673 8.931648 7.864772 9.253452 7.994554 9.236241 8.691401 6.003168 7.327330 7.598090 6.774685 8.186235 8.494977 5.976218 4.331297 4.359840 2.510558 2.514827 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:8,9,5,6,17,15,16,13,14,7,12,10,11,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1,17.1/rA:35O1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;s6;s1s4s7;s2s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6129462 0.2915067 0.2340977 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= 9591 NPrTT= 48616 LenC2= 8715 LenP2D= 28282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.51D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.747227912038 -764.535699007196 0.211528904842 -765.008479486058 -0.472780478862 -765.098622104374 -0.090142618317 -765.130314130434 -0.031692026059 -765.144222080138 -0.013907949705 -765.144952171979 -0.000730091841 -765.145024017309 -0.000071845330 -765.145035136103 -0.000011118793 -765.144979115698 0.000056020404 -765.144977500704 0.000001614995 -765.144979469652 -0.000001968948 -765.144979459799 0.000000009853 -765.144979494556 -0.000000034757 -765.144979496880 -0.000000002324 -765.144979496940 -0.000000000060 -765.144979496929 0.000000000011 -765.144979497 17 7.613221175748e+02 -4.164864878734e+03 1.447161787533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748226. 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= 21321 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= 9.01D-15 1.00D-09 XBig12= 3.29D+02 8.69D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.13D+02 1.58D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 4.21D-01 7.42D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.81D-04 1.34D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 3.26D-08 2.13D-05. 4 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 5.40D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.42D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.960 12.492 175.602 -8.067 7.216 105.969 335.558 20.548 360.629 -20.262 23.948 159.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2412.500S 2018-02-14T21:28:06.000+01:00 -18.74535 -18.74345 -14.03403 -14.02265 -10.01367 -10.01064 -9.94304 -9.94156 -9.94044 -9.93058 -9.92685 -9.92307 -9.92248 -9.91898 -9.91590 -9.90330 -9.90145 -0.96602 -0.94480 -0.86855 -0.84209 -0.79052 -0.70827 -0.70777 -0.69392 -0.68904 -0.64528 -0.60548 -0.58137 -0.56394 -0.54754 -0.53743 -0.50871 -0.48545 -0.46148 -0.44831 -0.44277 -0.42340 -0.41540 -0.40720 -0.40276 -0.39951 -0.38981 -0.38691 -0.37872 -0.36512 -0.35931 -0.35095 -0.34822 -0.33920 -0.33523 -0.33138 -0.32511 -0.32222 -0.31189 -0.31099 -0.30775 -0.24433 -0.24000 -0.23730 -0.22865 -0.20129 -0.19085 -0.09178 -0.05212 -0.03739 0.01826 0.04756 0.06528 0.06835 0.08355 0.08817 0.09705 0.09795 0.10147 0.10842 0.11878 0.12278 0.12729 0.13094 0.14089 0.14469 0.15205 0.15431 0.15633 0.16353 0.16592 0.17414 0.17966 0.19058 0.19214 0.19874 0.20399 0.20981 0.21427 0.23093 0.23812 0.24482 0.25227 0.26093 0.26655 0.27405 0.27570 0.28271 0.28732 0.29347 0.29764 0.30821 0.31884 0.32851 0.33498 0.34163 0.34296 0.35076 0.35809 0.36273 0.36885 0.37903 0.38420 0.38856 0.39493 0.40369 0.40733 0.41507 0.42690 0.43024 0.43546 0.45235 0.45826 0.46404 0.47281 0.47864 0.49248 0.50778 0.51854 0.55146 0.58321 0.59894 0.60960 0.61445 0.62669 0.63905 0.65871 0.67823 0.71142 0.72507 0.74123 0.75789 0.78958 0.79173 0.80985 0.83175 0.84995 0.87248 0.87478 0.89849 0.90416 0.92103 0.94224 0.95732 0.96084 0.96523 0.98399 1.00236 1.00693 1.02875 1.03945 1.04673 1.06591 1.08936 1.09221 1.09399 1.11206 1.12745 1.14690 1.16726 1.18536 1.19189 1.22706 1.26593 1.29917 1.33270 1.34325 1.38531 1.41233 1.48470 1.53755 1.67335 1.70992 22.28132 22.42126 22.48827 22.49152 22.53646 22.54392 22.57846 22.59994 22.62371 22.63423 22.65437 22.67272 22.76604 31.49950 31.51957 41.54744 41.55551 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 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 H H H -0.179824 -0.207389 -0.189827 -0.448836 -0.328622 -0.316928 -0.483338 -0.676378 -0.666468 0.195355 0.190222 0.236126 -0.327443 -0.336332 -0.247387 -0.224005 -0.226640 0.205658 0.232888 0.204020 0.210064 0.247976 0.247777 0.229722 0.209945 0.224883 0.216600 0.217665 0.220562 0.379541 0.213713 0.278174 0.230149 0.234614 0.233760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.179824 -0.207389 -0.189827 -0.069295 0.109924 0.097156 0.012416 -0.011827 -0.011640 0.195355 0.190222 0.236126 -0.113730 -0.058158 -0.017238 0.010609 0.007119 0.00000 7.47036337e-01 -3.05041379e+00 7.51141348e-02 2.05960003e+02 1.24920583e+01 1.75602346e+02 -8.06669098e+00 7.21568252e+00 1.05968776e+02 -8.9712 -6.3677 -5.3243 0.0005 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