Gaussian 09 GINC-KIMIK2025 CBGUSER 000295642 EM64L-G09RevD.01 18-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 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,5,14,15,7,8,4,6,13,10,11,12,9,3,2,1/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6;s1s2s7;s8;s10;s3s11;s3s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8154.inp" -scrdir="/scratch/" chk=000295642.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 000295642 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 16 14 14 12 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 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 13 14 14 15 15 16 16 17 9 4 6 9 12 13 29 5 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 13 12 14 15 28 16 30 17 31 17 32 33 1.2184 1.4885 1.4756 1.397 1.4027 1.4111 1.0001 1.548 1.1098 1.109 1.5375 1.1035 1.1035 1.5387 1.1181 1.1138 1.5208 1.1057 1.1054 1.4855 1.1117 1.114 1.4478 1.3856 1.4372 1.4065 1.4099 1.0847 1.385 1.0867 1.3836 1.0841 1.4195 1.0874 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 6 12 12 13 2 2 2 5 5 18 4 4 4 7 7 20 2 2 2 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 2 8 8 11 10 10 12 3 3 11 3 3 10 11 11 16 12 12 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 9 13 29 29 5 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 2 7 7 11 13 13 12 14 14 11 15 15 10 28 28 16 30 30 17 31 31 17 32 32 16 33 33 121.0714 113.0096 124.4458 108.5083 126.156 125.3302 104.9916 111.0437 109.6202 111.5808 111.8237 107.7973 106.5538 110.8617 110.8673 111.105 111.0158 106.5023 113.9425 107.8699 108.1841 110.3001 109.4274 106.8536 106.3506 112.2617 112.3904 109.7213 110.0753 106.0691 115.1823 109.9563 108.3266 109.0672 108.4923 105.348 124.1269 127.0623 108.7661 123.762 128.8234 107.4072 107.0268 134.0123 118.9608 107.5387 130.4631 121.9981 109.5189 121.1053 129.3687 118.8853 119.8888 121.2259 117.1841 120.9607 121.8552 121.3756 120.1037 118.5206 121.596 119.8675 118.5365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 9 9 9 4 4 4 9 9 9 4 4 6 6 13 13 29 29 12 12 29 29 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 6 6 26 26 27 27 8 8 13 13 8 8 11 11 10 10 14 14 10 10 12 12 3 3 11 11 11 11 30 30 12 12 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 5 18 19 8 22 23 8 22 23 1 7 1 7 11 15 11 15 10 28 10 28 7 20 21 7 20 21 7 20 21 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 2 1 2 1 2 11 13 11 13 11 13 12 14 12 14 3 28 3 28 3 15 3 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 172.6249 51.8937 -67.1077 5.8832 -114.8481 126.1505 -63.8394 173.3406 58.0923 101.3291 -21.4909 -136.7391 176.4919 -5.7906 10.2723 -172.0102 0.1107 -179.9842 179.2907 -0.8041 -0.0543 179.0564 -179.2428 -0.1321 -3.5339 -124.5499 117.377 116.8425 -4.1735 -122.2467 -122.3296 116.6544 -1.4187 0.3919 -119.6138 120.9062 121.2523 1.2465 -118.2334 -120.4239 119.5704 0.0905 -74.1618 49.5334 164.1729 47.3203 171.0155 -74.345 164.595 -71.7098 42.9297 -179.1976 3.1702 -57.5581 124.8098 58.8059 -118.8262 172.9997 -8.1223 48.8362 -132.2858 -65.4245 113.4534 179.1752 -0.7632 0.0913 -179.8471 -179.0467 1.9382 -0.0242 -179.0393 -0.124 179.9611 179.8254 -0.0896 -179.9706 0.1195 0.0968 -179.8131 -179.8652 0.0895 0.0282 179.9828 -0.0478 -179.9783 179.8609 -0.0696 0.0239 179.986 -179.9303 0.0319 -0.0146 -179.9772 179.917 -0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8234 LenP2D= 27329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00183 0.00540 0.00735 0.00842 0.01009 0.01528 0.01603 0.01705 0.01767 0.01968 0.02033 0.02062 0.02098 0.02136 0.02148 0.02193 0.02305 0.02745 0.03199 0.03343 0.03941 0.03972 0.04895 0.05005 0.05236 0.05301 0.05677 0.05825 0.05953 0.06883 0.07349 0.08203 0.08519 0.09815 0.09870 0.10229 0.11058 0.12984 0.13558 0.15681 0.15936 0.15998 0.16000 0.16000 0.16013 0.21653 0.21995 0.22090 0.22564 0.22890 0.23553 0.23740 0.24318 0.24533 0.24845 0.25257 0.26666 0.27934 0.28580 0.29228 0.31801 0.32172 0.32214 0.32421 0.32557 0.32677 0.32693 0.33050 0.33111 0.33285 0.33343 0.34290 0.34945 0.35118 0.35184 0.35240 0.35326 0.35455 0.35588 0.36723 0.41041 0.41238 0.41862 0.42631 0.43447 0.43634 0.46633 0.46954 0.47111 0.47959 0.50001 0.82392 RFO step: Lambda=-1.93539873D-08. 1 2 0.00057911 0.00000029 0.00000109 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.39754 2.79073 2.77355 2.62383 2.64354 2.65406 1.92230 2.94072 2.09559 2.09036 2.92963 2.08299 2.08668 2.92698 2.08856 2.09582 2.90373 2.09133 2.08196 2.85482 2.09747 2.09853 2.74842 2.63930 2.72412 2.68512 2.66889 2.06149 2.66248 2.07191 2.66522 2.07113 2.69637 2.07096 2.07090 2.14256 1.98073 2.15717 1.91110 2.19340 2.17862 1.80240 1.93120 1.93127 1.94728 1.96673 1.88499 1.81508 1.95264 1.91437 1.97523 1.91952 1.88630 1.99701 1.85653 1.89870 1.93076 1.89571 1.88169 1.82324 1.95745 1.99134 1.88983 1.92399 1.87593 2.01226 1.90775 1.86478 1.91504 1.91735 1.83816 2.18747 2.21555 1.87990 2.18878 2.23239 1.86141 1.87692 2.33205 2.07421 1.86541 2.28158 2.13620 1.90994 2.11427 2.25874 2.07766 2.10613 2.09938 2.05026 2.12381 2.10911 2.11332 2.09094 2.07892 2.11472 2.08485 2.08362 -2.89748 1.29990 -0.78875 0.32083 -1.76498 2.42956 -1.06139 3.08462 1.06187 1.99571 -0.14147 -2.16421 3.06954 -0.04842 0.00541 -3.11255 0.00093 -3.14118 3.12959 -0.01252 0.00065 3.12120 -3.12814 -0.00759 -0.44927 -2.58706 1.60312 1.62544 -0.51236 -2.60536 -2.53372 1.61167 -0.48133 0.42753 -1.61537 2.52965 2.55036 0.50747 -1.63070 -1.62129 2.61900 0.48083 -1.13746 1.02899 3.00971 0.95882 3.12528 -1.17718 3.02082 -1.09590 0.88482 2.91808 -0.24764 -1.27609 1.84138 0.77155 -2.39417 2.94177 -0.24220 0.77913 -2.40484 -1.23379 1.86542 3.10918 -0.03174 0.00248 -3.13843 -3.10748 0.05742 -0.00194 -3.12022 -0.00210 3.13996 3.13893 -0.00220 -3.13952 0.00672 0.00281 -3.13414 -3.14079 0.00014 0.00021 3.14114 -0.00156 -3.14105 3.13541 -0.00409 0.00112 3.14092 -3.13981 -0.00001 -0.00046 -3.14027 3.13905 -0.00075 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00007 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00011 0.00005 0.00000 0.00000 0.00000 -0.00018 0.00002 0.00005 0.00001 0.00005 0.00004 -0.00021 0.00011 -0.00004 0.00013 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00017 -0.00006 0.00006 0.00002 0.00011 0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00004 0.00004 -0.00008 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00071 0.00079 0.00070 0.00091 0.00099 0.00090 0.00003 0.00006 0.00005 -0.00019 -0.00017 -0.00018 -0.00007 -0.00007 0.00013 0.00013 0.00022 0.00012 0.00007 -0.00002 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0.00024 0.00010 0.00008 -0.00018 -0.00031 -0.00002 -0.00015 -0.00014 -0.00001 -0.00013 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00016 0.00008 -0.00001 -0.00009 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00007 0.00005 0.00002 0.00004 0.00002 0.00004 -0.00001 0.00002 0.00000 0.00006 0.00000 0.00001 0.00000 -0.00012 0.00003 -0.00002 -0.00008 0.00000 0.00002 0.00000 0.00002 0.00000 0.00008 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00016 0.00004 -0.00001 0.00001 -0.00001 -0.00017 0.00004 0.00007 0.00001 0.00004 0.00000 -0.00022 0.00013 -0.00002 0.00013 -0.00009 0.00006 0.00003 0.00007 0.00003 -0.00002 -0.00006 -0.00006 -0.00021 -0.00004 0.00008 -0.00006 0.00014 0.00008 0.00003 0.00003 -0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00007 -0.00009 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00034 0.00040 0.00032 0.00100 0.00106 0.00099 0.00079 0.00075 0.00076 0.00005 0.00001 0.00002 -0.00024 -0.00007 0.00043 0.00059 0.00035 0.00011 0.00033 0.00009 -0.00026 -0.00006 -0.00024 -0.00004 -0.00150 -0.00159 -0.00173 -0.00154 -0.00163 -0.00178 -0.00150 -0.00159 -0.00174 0.00145 0.00167 0.00153 0.00154 0.00175 0.00162 0.00164 0.00185 0.00172 -0.00009 -0.00010 -0.00011 0.00001 -0.00001 -0.00001 -0.00011 -0.00013 -0.00013 -0.00071 -0.00088 -0.00090 -0.00107 -0.00076 -0.00093 0.00026 0.00041 0.00024 0.00038 0.00027 0.00041 0.00026 0.00017 0.00014 0.00005 -0.00005 -0.00028 0.00007 -0.00016 -0.00030 -0.00009 -0.00022 -0.00001 0.00012 0.00006 0.00002 -0.00004 0.00027 0.00015 0.00000 -0.00012 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00005 0.00011 0.00007 0.00002 0.00006 0.00003 0.00007 2.39753 2.79074 2.77355 2.62389 2.64354 2.65407 1.92230 2.94060 2.09562 2.09034 2.92955 2.08300 2.08670 2.92698 2.08858 2.09582 2.90381 2.09135 2.08194 2.85484 2.09747 2.09852 2.74843 2.63930 2.72411 2.68512 2.66889 2.06149 2.66247 2.07190 2.66521 2.07113 2.69636 2.07096 2.07090 2.14264 1.98057 2.15721 1.91109 2.19341 2.17861 1.80224 1.93124 1.93135 1.94729 1.96676 1.88499 1.81486 1.95277 1.91435 1.97536 1.91943 1.88636 1.99704 1.85660 1.89873 1.93074 1.89566 1.88164 1.82303 1.95741 1.99142 1.88977 1.92413 1.87601 2.01229 1.90778 1.86477 1.91499 1.91736 1.83815 2.18749 2.21561 1.87981 2.18876 2.23243 1.86140 1.87692 2.33204 2.07422 1.86541 2.28158 2.13620 1.90995 2.11426 2.25875 2.07765 2.10614 2.09938 2.05026 2.12381 2.10912 2.11333 2.09095 2.07891 2.11472 2.08486 2.08361 -2.89714 1.30030 -0.78843 0.32184 -1.76392 2.43055 -1.06060 3.08536 1.06263 1.99576 -0.14146 -2.16419 3.06930 -0.04849 0.00584 -3.11196 0.00128 -3.14107 3.12992 -0.01243 0.00038 3.12114 -3.12839 -0.00763 -0.45077 -2.58865 1.60139 1.62390 -0.51399 -2.60713 -2.53523 1.61008 -0.48307 0.42898 -1.61370 2.53118 2.55190 0.50922 -1.62908 -1.61965 2.62085 0.48255 -1.13755 1.02889 3.00961 0.95883 3.12527 -1.17719 3.02071 -1.09603 0.88469 2.91736 -0.24852 -1.27699 1.84031 0.77078 -2.39510 2.94203 -0.24180 0.77937 -2.40446 -1.23352 1.86583 3.10944 -0.03157 0.00263 -3.13838 -3.10753 0.05715 -0.00187 -3.12038 -0.00240 3.13987 3.13871 -0.00220 -3.13940 0.00678 0.00283 -3.13418 -3.14052 0.00029 0.00021 3.14103 -0.00159 -3.14109 3.13544 -0.00406 0.00111 3.14087 -3.13971 0.00005 -0.00044 -3.14020 3.13908 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.002839 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.387016e-08 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 13 14 14 15 15 16 16 17 9 4 6 9 12 13 29 5 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 13 12 14 15 28 16 30 17 31 17 32 33 1.2687 1.4768 1.4677 1.3885 1.3989 1.4045 1.0172 1.5562 1.1089 1.1062 1.5503 1.1023 1.1042 1.5489 1.1052 1.1091 1.5366 1.1067 1.1017 1.5107 1.1099 1.1105 1.4544 1.3967 1.4415 1.4209 1.4123 1.0909 1.4089 1.0964 1.4104 1.096 1.4269 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 6 12 12 13 2 2 2 5 5 18 4 4 4 7 7 20 2 2 2 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 2 8 8 11 10 10 12 3 3 11 3 3 10 11 11 16 12 12 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 9 13 29 29 5 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 2 7 7 11 13 13 12 14 14 11 15 15 10 28 28 16 30 30 17 31 31 17 32 32 16 33 33 122.7596 113.4873 123.597 109.4978 125.6723 124.8254 103.2702 110.6498 110.6539 111.5707 112.6851 108.0018 103.9965 111.8781 109.6853 113.1721 109.9807 108.077 114.4204 106.3712 108.7874 110.6244 108.6164 107.8131 104.4641 112.1538 114.0953 108.279 110.2366 107.4831 115.2939 109.3062 106.844 109.7235 109.8563 105.3188 125.3328 126.9414 107.7102 125.4081 127.9067 106.6507 107.5398 133.6165 118.8437 106.8799 130.7251 122.395 109.4316 121.1387 129.4164 119.0411 120.6725 120.2858 117.4712 121.6854 120.8434 121.0844 119.8022 119.1133 121.1644 119.4531 119.3824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 6 9 9 9 4 4 4 9 9 9 4 4 6 6 13 13 29 29 12 12 29 29 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 6 6 26 26 27 27 8 8 13 13 8 8 11 11 10 10 14 14 10 10 12 12 3 3 11 11 11 11 30 30 12 12 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 5 18 19 8 22 23 8 22 23 1 7 1 7 11 15 11 15 10 28 10 28 7 20 21 7 20 21 7 20 21 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 2 1 2 1 2 11 13 11 13 11 13 12 14 12 14 3 28 3 28 3 15 3 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -166.0131 74.4786 -45.1918 18.3825 -101.1258 139.2038 -60.8132 176.7355 60.8408 114.3459 -8.1054 -124.0002 175.872 -2.7741 0.3099 -178.3362 0.0535 -179.9761 179.3124 -0.7172 0.0371 178.8318 -179.2295 -0.4348 -25.7412 -148.2277 91.8522 93.1307 -29.3558 -149.2759 -145.1717 92.3418 -27.5783 24.4954 -92.5538 144.9381 146.1249 29.0757 -93.4324 -92.8933 150.0575 27.5494 -65.1719 58.957 172.4439 54.9365 179.0654 -67.4477 173.0804 -62.7906 50.6963 167.1934 -14.1886 -73.1146 105.5033 44.2063 -137.1757 168.551 -13.8772 44.6411 -137.7871 -70.6911 106.8807 178.1426 -1.8185 0.1422 -179.8189 -178.0454 3.2901 -0.1109 -178.7755 -0.1203 179.9063 179.8476 -0.1258 -179.8814 0.3848 0.1609 -179.5728 -179.9543 0.0078 0.0122 179.9743 -0.0892 -179.9692 179.6456 -0.2344 0.0643 179.9617 -179.8981 -0.0007 -0.0266 -179.924 179.8542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:16,17,5,14,15,7,8,4,6,13,10,11,12,9,3,2,1/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6;s1s2s7;s8;s10;s3s11;s3s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312145 0.000000 4.119873 4.728108 0.000000 3.569465 1.488476 5.670186 0.000000 3.635292 2.409112 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3.106086 2.519438 5.101416 5.864908 0.000000 4.743149 3.445217 4.296418 4.162557 5.607589 2.151527 5.717929 1.110492 4.496508 2.157565 3.022142 4.227373 3.242546 3.476300 5.429092 4.838460 5.657904 4.096981 4.193215 6.310685 6.105585 2.542400 2.401768 6.042019 6.597042 1.765336 0.000000 2.304920 3.052636 2.178797 4.256307 4.895799 2.920424 4.004050 3.038152 2.780855 2.252896 3.358624 3.317293 1.090896 4.746397 4.659940 5.745361 5.710022 4.274890 5.062312 5.598305 5.628659 2.452440 3.991427 3.932352 4.677220 3.916876 3.671644 0.000000 4.575992 5.260491 1.017238 6.111828 6.678955 5.192514 5.761341 4.690069 4.969190 3.261015 3.267534 2.156701 2.153854 4.549402 2.923760 4.938854 4.287094 5.729312 7.009524 7.071362 7.607395 4.896831 6.276483 5.226539 6.461934 5.350751 5.226650 2.551425 0.000000 6.804229 5.305673 4.474951 5.347180 6.757808 4.654151 7.071365 3.131714 6.315520 2.985533 2.193292 3.467595 4.260574 1.096407 3.980462 2.178360 3.462011 4.606735 5.485625 6.997365 7.535623 5.280877 5.072365 6.984381 8.141043 2.711864 3.148747 5.228529 5.455769 0.000000 7.207173 7.239303 2.903482 7.720323 8.487230 7.046745 7.915989 5.992037 7.305143 4.529231 3.498725 2.195889 4.227064 3.980126 1.095996 3.467230 2.185259 6.990064 8.500081 8.628948 9.518304 7.042442 8.031664 7.257999 8.779475 6.302345 6.362306 5.081727 2.886087 5.076415 0.000000 8.666588 7.467456 5.271707 7.455826 8.698181 6.962467 8.884929 5.444793 8.271115 4.791641 3.434756 3.896122 5.697744 2.172756 3.452499 1.095903 2.181402 6.549157 7.737296 8.748081 9.601265 7.464913 7.511329 8.541097 9.963263 5.122900 5.482759 6.782433 6.030300 2.506534 4.357814 0.000000 8.826740 8.229057 4.700141 8.418262 9.415764 7.890826 9.230251 6.518737 8.664113 5.354760 3.931116 3.411162 5.686242 3.452362 2.170266 2.184314 1.095875 7.517064 8.979335 9.439245 10.433143 8.149951 8.689972 8.654088 10.228092 6.494275 6.715952 6.728313 5.081755 4.353985 2.511169 2.497732 0.000000 0.9897534 0.2522085 0.2364714 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8222 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.64D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.567388794761 -726.573363084233 -0.005974289473 -726.780035222578 -0.206672138344 -726.703105161493 0.076930061084 -726.860894888348 -0.157789726854 -726.873245638613 -0.012350750265 -726.874442444557 -0.001196805944 -726.874583373959 -0.000140929402 -726.874590179603 -0.000006805644 -726.874727577993 -0.000137398390 -726.874727148914 0.000000429079 -726.874728068538 -0.000000919624 -726.874728126596 -0.000000058058 -726.874728175379 -0.000000048783 -726.874728178484 -0.000000003105 -726.874728178615 -0.000000000131 -726.874728178614 0.000000000001 -726.874728178626 -0.000000000012 -726.874728179 18 7.237327972562e+02 -4.012860078088e+03 1.401950346819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96111069e-01 7.36110351e-02 -8.59880742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 6 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 -0.017553884 0.009625547 0.068151937 -0.002954842 0.005782751 -0.013521610 0.003688552 -0.016400098 -0.016921673 -0.002702035 -0.009167589 0.004731966 0.005506870 0.004934774 -0.008690461 0.009506962 -0.003619021 0.007108788 0.003442957 0.009339578 -0.001054145 0.001882686 -0.010409059 -0.004745299 0.016932130 -0.016784076 -0.053408919 -0.005838477 0.003865162 -0.002632646 0.003709309 0.007917913 0.011833345 0.000943775 0.002951560 0.004570805 -0.006351168 0.006060701 0.006682470 0.011404575 -0.006667061 -0.000913183 0.012608858 0.004129905 0.013309859 -0.013473914 0.002621277 -0.005689149 -0.012060011 -0.004225475 -0.013165088 0.001180991 -0.000441787 0.001501834 -0.001519228 0.000113456 -0.000579766 -0.000305675 -0.001046667 0.000044697 -0.000409569 -0.000950174 0.000072256 0.001595424 0.001645120 -0.007770381 -0.001393964 0.003090507 0.000240972 -0.000965021 -0.001651524 0.001880818 -0.001365214 -0.001239954 0.001845928 0.001133112 -0.002148734 0.000982078 0.003069046 0.000345917 -0.000833211 0.002587809 0.001376666 0.001726232 -0.002129210 0.010499005 0.011117930 0.001502475 -0.004789378 -0.004644657 -0.004390468 0.005653891 0.004022800 -0.002833897 -0.002245903 -0.004610334 -0.004448954 0.001832772 -0.000644193 0.068151937 0.010983254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.884916854980 -726.884945036498 -0.000028181519 -726.884944747675 0.000000288823 -726.884945138414 -0.000000390739 -726.884945158772 -0.000000020358 -726.884945164056 -0.000000005284 -726.884945164362 -0.000000000306 -726.884945164383 -0.000000000021 -726.884945164397 -0.000000000014 -726.884945164 9 7.232289133054e+02 -3.996539432322e+03 1.394020209211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.726252 -14.033874 -14.028167 -9.990370 -9.941739 -9.934247 -9.929746 -9.917793 -9.912885 -9.907141 -9.905459 -9.899416 -9.894846 -9.894533 -9.894223 -9.892910 -9.890598 -0.939083 -0.887252 -0.863214 -0.754700 -0.742335 -0.713550 -0.671492 -0.659252 -0.652611 -0.637705 -0.593006 -0.556813 -0.551605 -0.526726 -0.502848 -0.480080 -0.477468 -0.455996 -0.436877 -0.429416 -0.413336 -0.403483 -0.390606 -0.382411 -0.378750 -0.374873 -0.373391 -0.361766 -0.353220 -0.349711 -0.334444 -0.331358 -0.324244 -0.321752 -0.311552 -0.302634 -0.289393 -0.286797 -0.284098 -0.234951 -0.203441 -0.196873 -0.192661 -0.171146 -0.036832 -0.015409 -0.004086 0.032528 0.058867 0.069854 0.075324 0.081104 0.098959 0.113965 0.121133 0.122727 0.124424 0.131347 0.133950 0.138553 0.141105 0.148499 0.155238 0.160781 0.167372 0.173605 0.180194 0.185167 0.193009 0.198229 0.199055 0.210954 0.216224 0.224276 0.232752 0.236026 0.242444 0.252592 0.268329 0.269942 0.278547 0.286815 0.291762 0.293267 0.301498 0.311326 0.317296 0.338298 0.339395 0.345287 0.350877 0.361897 0.363322 0.367168 0.373875 0.374462 0.382287 0.392066 0.398780 0.401416 0.406607 0.412111 0.418723 0.420863 0.430368 0.440554 0.447516 0.457198 0.470145 0.476311 0.501813 0.508892 0.513382 0.531846 0.536175 0.544127 0.560630 0.582154 0.596128 0.599024 0.610503 0.626037 0.631321 0.640276 0.697807 0.705456 0.718623 0.725049 0.778963 0.801644 0.808685 0.831389 0.836512 0.847926 0.872173 0.883650 0.903248 0.923209 0.932367 0.947024 0.950169 0.960127 0.985626 0.993657 1.002790 1.016858 1.029415 1.069687 1.084790 1.094948 1.109473 1.117721 1.135883 1.141691 1.177804 1.186110 1.206611 1.214424 1.227146 1.281506 1.302509 1.354593 1.387143 1.440066 1.462206 1.489232 1.508793 1.737827 22.309484 22.411003 22.516808 22.527700 22.569675 22.585194 22.591773 22.609500 22.653274 22.659562 22.675949 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13250 0.85921 0.96847 0.86399 1.10730 1.24682 1.03012 0.40489 0.44646 0.23368 1.15922 0.83106 0.82530 0.67438 1.12073 1.00585 0.95012 0.36843 0.14000 0.04768 1.15912 0.83115 0.82427 0.73344 1.00024 1.06862 1.05278 0.17994 0.30548 0.27466 1.17433 0.81430 0.73418 0.63165 0.92194 0.91817 0.79193 0.16141 0.15176 0.06700 1.17428 0.81427 0.72420 0.63136 0.89887 0.87640 0.88720 0.16667 0.13848 0.13153 1.17429 0.81424 0.72898 0.65359 0.86606 0.81909 0.95674 0.09642 0.10020 0.19028 1.17425 0.81421 0.72470 0.65041 0.92201 0.90143 0.86052 0.23093 0.16564 0.07747 1.17424 0.81418 0.72011 0.67244 0.85790 0.90799 0.91504 0.06936 0.18046 0.19205 1.17459 0.81414 0.79311 0.23030 0.76933 0.84019 0.86215 0.14374 0.11129 0.04785 1.17428 0.81400 0.74202 0.40029 0.88159 0.86828 0.86853 -0.11690 0.02912 -0.00247 1.17430 0.81383 0.74835 0.47844 0.89299 0.85586 0.87714 -0.04235 0.04282 0.04661 1.17433 0.81396 0.75972 0.30957 0.89714 0.87384 0.82213 -0.04359 0.07956 0.08014 1.17436 0.81407 0.75053 0.57473 0.85776 0.83016 0.90543 0.13427 0.16963 0.20749 1.17437 0.81405 0.74897 0.55337 0.89657 0.85819 0.86111 0.11480 0.21534 0.17226 1.17433 0.81417 0.74612 0.52789 0.88731 0.86739 0.87579 0.07941 0.21321 0.16830 1.17440 0.81417 0.75154 0.52209 0.89365 0.84573 0.86818 0.06825 0.12816 0.18782 1.17441 0.81419 0.75354 0.52281 0.90741 0.84353 0.85106 0.14937 0.12105 0.08264 0.51407 0.25249 0.51559 0.25783 0.51363 0.25829 0.51440 0.25386 0.50790 0.24246 0.51399 0.26853 0.50832 0.24751 0.50995 0.23914 0.51332 0.27483 0.50943 0.26490 0.50558 0.17190 0.49393 0.20171 0.51682 0.25613 0.51517 0.25823 0.51656 0.26601 0.51632 0.26445 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 O N N C 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 -0.293450 -0.122760 -0.429696 -0.366663 -0.443272 -0.399893 -0.521573 -0.503787 0.213292 0.341247 0.111997 0.233204 -0.418426 -0.409030 -0.353910 -0.253991 -0.220011 0.233442 0.226579 0.228076 0.231733 0.249644 0.217481 0.244169 0.250906 0.211848 0.225667 0.322518 0.304364 0.227043 0.226598 0.217430 0.219225 0.00000 4.16224473e-01 1.49732383e-01 -1.02391491e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0579 0.3806 -2.6025 2.8350 -96.3867 -92.7988 -102.3657 -5.2357 -13.6754 4.7824 0.7970 4.3849 -5.1819 -5.2357 -13.6754 4.7824 -17.3790 -16.7275 -25.9563 -3.2205 17.3345 -47.6092 -38.5721 -5.8808 2.3548 -23.7773 -4673.8447 -733.7319 -881.6722 -147.5982 -158.4575 -105.4521 -64.4254 -195.0078 -62.2560 -907.2333 -1000.8878 -245.9784 0.7801 -62.5225 -54.1227 0 -726.8849452 4.944E-9 9.903E-6 0.5925783,3.2600745,-3.8526528,-3.8926453,-10.1673573,3.5555683 C01 [X(C14H16N2O1)] 0.4162245 0.1497324 -1.0239149 @ 0.000006014 -0.000002853 0.000015906 0.000026339 -0.000016682 -0.000018953 -0.000013303 -0.000011312 0.000017702 -0.000015359 0.000019258 0.000024372 0.000007725 -0.000012703 0.000014623 -0.000001793 0.000022711 0.000000710 -0.000000077 0.000019331 -0.000022761 0.000004292 -0.000006554 -0.000009727 0.000002434 -0.000008557 -0.000015085 -0.000003520 -0.000015139 0.000015375 -0.000016308 -0.000003999 0.000001672 0.000009319 0.000013663 -0.000021826 0.000007944 0.000022948 -0.000023006 0.000001247 -0.000005880 0.000003099 0.000005321 0.000003582 -0.000004276 0.000004544 0.000004793 0.000006371 0.000001495 -0.000002397 0.000000931 -0.000006358 0.000000938 -0.000003273 0.000000434 0.000008750 -0.000008920 0.000003008 0.000000143 0.000001415 -0.000001129 0.000003067 0.000007619 -0.000005398 -0.000010109 0.000004594 -0.000000842 -0.000004262 0.000000711 -0.000006427 -0.000004760 0.000009624 0.000000299 0.000000487 -0.000002070 -0.000006300 0.000005157 -0.000001027 0.000002780 -0.000000018 -0.000004995 -0.000003199 -0.000004530 0.000001199 -0.000002009 -0.000015083 0.000005678 -0.000002756 0.000005067 -0.000000850 -0.000000954 -0.000006097 0.000001752 0.000000896 0.000003293 -0.000000025 0.000001638 -0.000002253 0.000003440 212.16259999999988 AuxInfo=1/0/N:16,17,5,14,15,7,8,4,6,13,10,11,12,9,3,2,1/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6;s1s2s7;s8;s10;s3s11;s3s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000295642 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,5,14,15,7,8,4,6,13,10,11,12,9,3,2,1/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6;s1s2s7;s8;s10;s3s11;s3s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9107.inp" -scrdir="/scratch/" chk=000295642-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 000295642 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 16 14 14 12 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 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000215 0.000062 0.077577 0.027316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.905833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.4054030672 202 472 202 61 61 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 33 33 33 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,5,14,15,7,8,4,6,13,10,11,12,9,3,2,1/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6;s1s2s7;s8;s10;s3s11;s3s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361153 0.000000 4.361506 4.622024 0.000000 3.612557 1.476789 5.426012 0.000000 3.669697 2.378569 6.180603 1.556164 0.000000 2.940342 1.467699 4.434592 2.584716 3.788512 0.000000 2.512779 2.363682 5.453455 2.447866 1.550295 3.785912 0.000000 4.007494 2.536316 3.758474 3.205418 4.621625 1.548889 4.715385 0.000000 1.268723 1.388471 4.579158 2.396492 2.440187 2.517396 1.536587 3.597891 0.000000 3.968880 3.156751 2.286556 3.884294 5.073392 2.584728 4.832232 1.510708 3.776079 0.000000 5.286913 4.454071 2.281680 4.900028 6.082946 3.963773 5.921960 2.635068 5.062306 1.454400 0.000000 5.461179 5.188478 1.398901 5.743248 6.687253 4.880960 6.238964 3.798545 5.449630 2.336024 1.441543 0.000000 3.251566 3.343092 1.404470 4.322974 5.176721 3.059977 4.515341 2.612564 3.419916 1.396658 2.286922 2.289320 0.000000 6.555352 5.373575 3.618061 5.547802 6.842019 4.818524 6.941161 3.316265 6.185298 2.642990 1.420905 2.464407 3.692916 0.000000 6.800889 6.535885 2.555303 6.961213 7.865738 6.258849 7.446617 5.084982 6.781376 3.688358 2.500836 1.412318 3.675811 2.884143 0.000000 7.691588 6.663500 4.176838 6.779983 7.980385 6.188147 8.028217 4.706661 7.368365 3.857521 2.438785 2.800453 4.655669 1.408923 2.471411 0.000000 7.796173 7.158714 3.767928 7.396691 8.433918 6.795873 8.249003 5.431501 7.623212 4.260511 2.835442 2.412783 4.648674 2.469180 1.410371 1.426855 0.000000 4.159379 2.136753 4.991770 1.108938 2.218171 3.000212 2.994306 3.073430 3.011773 3.503280 4.245419 5.097300 4.084238 4.764984 6.201620 5.907839 6.533955 0.000000 4.396786 2.134694 6.251620 1.106169 2.230025 2.806393 3.373990 3.430546 3.247569 4.440235 5.432060 6.453344 5.089520 5.889577 7.661625 7.172297 7.957253 1.792080 0.000000 4.575979 3.305949 6.592553 2.216984 1.102273 4.681825 2.227839 5.283264 3.369114 5.610185 6.422364 6.978038 5.754958 7.065712 8.030367 8.089491 8.522863 2.430994 2.811077 0.000000 4.093068 2.895401 7.109759 2.190576 1.104223 4.182686 2.189207 5.225836 2.964664 5.880639 6.980830 7.655774 6.009345 7.714690 8.877677 8.912419 9.432573 3.073104 2.405469 1.785964 0.000000 2.461781 2.071250 4.271596 3.456031 4.406200 1.105220 4.041666 2.196940 2.554137 2.826227 4.266070 4.955569 2.879189 5.298848 6.361083 6.612149 7.060162 3.922534 3.785552 5.369256 4.755732 0.000000 3.726347 2.105379 5.495431 2.873920 4.097256 1.109059 4.376574 2.173896 3.243870 3.509255 4.791438 5.843448 4.132558 5.441459 7.189764 6.845894 7.601903 3.450736 2.660989 5.015234 4.239622 1.789266 0.000000 2.918192 2.985752 5.017697 2.993796 2.218585 4.335249 1.106684 4.979348 2.156981 4.778730 5.674258 5.790753 4.331102 6.713935 6.882389 7.659525 7.732855 3.160794 4.041309 2.455289 3.077285 4.575991 5.088307 0.000000 2.788789 3.209278 6.269881 3.380101 2.238707 4.558559 1.101724 5.652233 2.178539 5.792802 6.932643 7.172951 5.344764 8.001288 8.381564 9.086739 9.254567 4.044197 4.161169 2.843216 2.426876 4.653313 5.052566 1.780768 0.000000 4.703463 2.793415 4.383041 2.912035 4.435409 2.183525 4.858818 1.109934 4.026825 2.155450 2.859393 4.172689 3.396702 3.147433 5.322114 4.531601 5.444651 2.560618 2.965436 4.934445 5.052700 3.106086 2.519437 5.101417 5.864909 0.000000 4.743150 3.445217 4.296418 4.162556 5.607589 2.151527 5.717929 1.110492 4.496508 2.157566 3.022142 4.227373 3.242547 3.476300 5.429092 4.838460 5.657904 4.096981 4.193215 6.310686 6.105585 2.542401 2.401768 6.042019 6.597042 1.765335 0.000000 2.304920 3.052636 2.178796 4.256306 4.895799 2.920424 4.004050 3.038152 2.780855 2.252896 3.358624 3.317292 1.090895 4.746396 4.659940 5.745360 5.710021 4.274890 5.062312 5.598305 5.628658 2.452441 3.991428 3.932352 4.677220 3.916876 3.671644 0.000000 4.575992 5.260491 1.017238 6.111828 6.678955 5.192514 5.761341 4.690069 4.969191 3.261015 3.267534 2.156701 2.153855 4.549402 2.923760 4.938853 4.287094 5.729312 7.009525 7.071362 7.607394 4.896832 6.276484 5.226540 6.461934 5.350751 5.226651 2.551426 0.000000 6.804229 5.305673 4.474951 5.347180 6.757808 4.654151 7.071365 3.131715 6.315521 2.985533 2.193293 3.467596 4.260574 1.096407 3.980462 2.178360 3.462010 4.606734 5.485625 6.997366 7.535622 5.280878 5.072365 6.984381 8.141043 2.711864 3.148747 5.228528 5.455769 0.000000 7.207173 7.239303 2.903483 7.720323 8.487230 7.046745 7.915989 5.992037 7.305143 4.529231 3.498725 2.195889 4.227064 3.980126 1.095996 3.467230 2.185259 6.990064 8.500081 8.628949 9.518304 7.042442 8.031664 7.258000 8.779475 6.302345 6.362306 5.081726 2.886087 5.076416 0.000000 8.666588 7.467456 5.271707 7.455826 8.698181 6.962467 8.884929 5.444793 8.271115 4.791641 3.434756 3.896122 5.697744 2.172756 3.452498 1.095903 2.181402 6.549157 7.737296 8.748081 9.601265 7.464913 7.511329 8.541097 9.963263 5.122900 5.482760 6.782432 6.030300 2.506534 4.357813 0.000000 8.826739 8.229056 4.700141 8.418262 9.415764 7.890825 9.230251 6.518737 8.664113 5.354759 3.931115 3.411162 5.686242 3.452362 2.170266 2.184314 1.095875 7.517063 8.979334 9.439244 10.433142 8.149951 8.689972 8.654088 10.228092 6.494274 6.715952 6.728312 5.081755 4.353984 2.511170 2.497731 0.000000 C14H16N2O 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,5,14,15,7,8,4,6,13,10,11,12,9,3,2,1/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:33O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s6;s1s2s7;s8;s10;s3s11;s3s10;s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9897534 0.2522085 0.2364715 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= 9045 NPrTT= 46158 LenC2= 8222 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.64D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.585912105130 -726.554887526192 0.031024578938 -726.774317876981 -0.219430350788 -726.712038952542 0.062278924438 -726.860875318717 -0.148836366175 -726.883452375197 -0.022577056480 -726.884778152509 -0.001325777312 -726.885020214978 -0.000242062470 -726.885032037855 -0.000011822877 -726.884948786800 0.000083251055 -726.884947621292 0.000001165508 -726.884949472406 -0.000001851114 -726.884949443449 0.000000028957 -726.884949511355 -0.000000067905 -726.884949516946 -0.000000005591 -726.884949517161 -0.000000000215 -726.884949517168 -0.000000000006 -726.884949517193 -0.000000000025 -726.884949517 18 7.232288529614e+02 -3.996539470789e+03 1.394020265243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 3.59D+02 1.12D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.17D+02 2.05D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 6.05D-01 5.52D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.96D-04 9.69D-04. 61 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.97D-08 1.49D-05. 7 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.34D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 8.86D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.374 -12.556 166.313 19.536 3.861 114.852 326.369 -44.305 374.015 58.152 1.114 192.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2217.600S 2018-04-18T07:51:36.000+02:00 -18.72626 -14.03387 -14.02816 -9.99037 -9.94174 -9.93425 -9.92975 -9.91778 -9.91288 -9.90714 -9.90546 -9.89942 -9.89485 -9.89454 -9.89422 -9.89291 -9.89061 -0.93909 -0.88725 -0.86322 -0.75471 -0.74234 -0.71355 -0.67149 -0.65925 -0.65261 -0.63770 -0.59301 -0.55681 -0.55160 -0.52672 -0.50285 -0.48008 -0.47747 -0.45599 -0.43688 -0.42942 -0.41334 -0.40348 -0.39060 -0.38241 -0.37875 -0.37487 -0.37339 -0.36176 -0.35322 -0.34971 -0.33444 -0.33136 -0.32424 -0.32175 -0.31155 -0.30263 -0.28939 -0.28680 -0.28410 -0.23495 -0.20344 -0.19688 -0.19266 -0.17114 -0.03683 -0.01541 -0.00408 0.03253 0.05887 0.06986 0.07533 0.08110 0.09894 0.11396 0.12113 0.12273 0.12442 0.13135 0.13395 0.13855 0.14111 0.14851 0.15523 0.16077 0.16737 0.17359 0.18021 0.18518 0.19299 0.19826 0.19907 0.21095 0.21620 0.22427 0.23276 0.23602 0.24244 0.25259 0.26834 0.26999 0.27855 0.28681 0.29178 0.29328 0.30150 0.31137 0.31729 0.33832 0.33939 0.34527 0.35087 0.36188 0.36332 0.36717 0.37386 0.37446 0.38229 0.39209 0.39879 0.40141 0.40660 0.41210 0.41872 0.42087 0.43036 0.44057 0.44751 0.45721 0.47015 0.47629 0.50180 0.50890 0.51340 0.53183 0.53618 0.54413 0.56064 0.58214 0.59613 0.59904 0.61048 0.62604 0.63133 0.64027 0.69782 0.70546 0.71859 0.72507 0.77898 0.80165 0.80866 0.83138 0.83651 0.84791 0.87217 0.88366 0.90326 0.92322 0.93237 0.94703 0.95017 0.96013 0.98563 0.99365 1.00279 1.01685 1.02942 1.06965 1.08479 1.09493 1.10945 1.11772 1.13590 1.14169 1.17781 1.18610 1.20659 1.21440 1.22718 1.28151 1.30251 1.35461 1.38715 1.44006 1.46219 1.48924 1.50882 1.73782 22.30948 22.41100 22.51681 22.52770 22.56967 22.58519 22.59177 22.60950 22.65327 22.65956 22.67594 22.69296 22.76044 22.80935 31.50231 31.51516 41.58640 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 O N N C 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 -0.293449 -0.122999 -0.429725 -0.366567 -0.443148 -0.400110 -0.521640 -0.503694 0.213576 0.341127 0.112128 0.233210 -0.418320 -0.409136 -0.353895 -0.253931 -0.220105 0.233422 0.226566 0.228059 0.231712 0.249655 0.217508 0.244153 0.250910 0.211820 0.225661 0.322503 0.304356 0.227070 0.226601 0.217404 0.219277 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 N N C C C C C C C C C C C C C C -0.293449 -0.122999 -0.125368 0.093422 0.016624 0.067053 -0.026577 -0.066213 0.213576 0.341127 0.112128 0.233210 -0.095817 -0.182066 -0.127294 -0.036528 -0.000828 0.00000 -3.63299687e-01 -7.68252043e-01 7.22006838e-01 1.98373893e+02 -1.25564677e+01 1.66313463e+02 1.95357971e+01 3.86100512e+00 1.14851631e+02 -13.0562 -0.0007 0.0005 0.0008 2.0236 6.7029 21.4390 37.2073 75.1408 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3678 37.0786 75.1082 107.5392 126.3476 148.4412 155.5314 198.2247 227.6553 241.1791 304.1210 322.6259 387.1196 423.0409 465.0100 489.6668 513.7365 548.1179 552.2319 576.8301 587.2647 599.2415 614.6432 635.8017 688.4867 720.3359 746.9190 759.2403 760.5855 838.1791 847.1141 857.2803 869.3637 894.8366 914.4067 925.9045 928.7108 947.3759 967.3153 984.6130 1010.5107 1035.5815 1044.2636 1073.9204 1090.9374 1106.5607 1135.0354 1145.7543 1165.9354 1172.9983 1195.6259 1215.6079 1229.6391 1236.4159 1255.6890 1269.6903 1278.9620 1293.7843 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