Gaussian 09 GINC-KIMIK2020 CBGUSER 000166450 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,11.2/rA:29ON2CCCCC3CCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s8s9;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18944.inp" -scrdir="/scratch/" chk=000166450.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000166450 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 2 29 7 5 7 8 11 6 7 9 12 6 13 14 15 16 10 17 18 10 19 20 21 22 23 24 25 26 27 28 1.3965 0.9721 1.2893 1.5431 1.5066 1.5453 1.5198 1.5411 1.5052 1.5447 1.5197 1.5427 1.0976 1.0958 1.0957 1.0976 1.5395 1.0968 1.0984 1.5394 1.0983 1.0968 1.0962 1.097 1.0957 1.0957 1.0951 1.0973 1.0971 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 13 4 4 4 5 5 15 2 2 3 3 3 3 10 10 17 4 4 4 10 10 19 8 8 8 9 9 21 3 3 3 23 23 24 4 4 4 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 7 7 8 11 8 11 11 7 9 12 9 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 4 4 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.5971 108.4017 98.9712 111.7511 112.4306 104.9267 115.9696 111.9568 99.1339 111.8916 112.9117 104.987 114.9433 112.0949 107.1012 110.9943 112.0436 108.6249 111.4078 106.6629 106.9694 112.126 110.926 111.4463 108.6458 106.7207 126.8853 124.3927 108.6274 113.2491 110.2773 109.2598 108.8266 108.2683 106.7345 113.1797 109.3426 110.2573 108.2207 108.8833 106.7351 113.2395 109.64 109.0938 109.6295 109.0919 105.8789 111.1046 111.2634 111.1058 107.0266 108.0629 108.1078 114.215 114.6279 107.2934 112.9136 103.5932 102.6631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 29 1 1 7 7 7 8 8 8 11 11 11 5 5 8 8 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 7 7 7 9 9 9 12 12 12 6 6 9 9 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 3 3 3 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 3 4 6 13 14 6 13 14 6 13 14 2 4 2 4 2 4 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 4 15 16 4 15 16 4 15 16 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 -179.9495 -179.9988 3.9457 24.5368 -93.8857 146.9881 -85.5688 156.0088 36.8825 147.5457 29.1232 -90.003 140.4179 -43.0164 -104.0923 72.4735 19.9823 -163.452 50.4104 -71.8085 171.1747 -55.8567 -178.0756 64.9076 177.5523 55.3334 -61.6834 -177.8787 -58.7355 61.775 -65.0043 54.1388 174.6493 55.346 174.4891 -65.0004 -24.7206 -147.1821 93.61 85.5761 -36.8853 -156.0933 -146.8395 90.6991 -28.5089 -140.1812 43.1474 104.0984 -72.573 -19.5404 163.7883 -50.5603 -171.2766 71.6683 55.9791 -64.7372 178.2078 -178.581 60.7028 -56.3523 61.4862 -165.998 -52.7135 -51.2598 81.2559 -165.4596 -171.0363 -38.5205 74.7639 0.0954 122.9805 -119.7109 120.046 -117.069 0.2396 -122.7513 0.1337 117.4423 43.0375 165.8185 -78.6534 166.0614 -71.1576 44.3705 -78.2864 44.4946 160.0227 -43.057 -165.8438 78.6349 78.2934 -44.4934 -160.0146 -166.0492 71.164 -44.3572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5553 LenP2D= 19697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.05D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00418 0.00485 0.00504 0.00846 0.00974 0.01490 0.01996 0.02238 0.03026 0.03486 0.03695 0.03880 0.04275 0.04369 0.04655 0.04699 0.04772 0.04944 0.05150 0.05351 0.05434 0.05453 0.05624 0.05684 0.05777 0.06689 0.07232 0.07466 0.07482 0.08107 0.08214 0.08253 0.08284 0.08778 0.10133 0.10381 0.10643 0.12132 0.13094 0.14572 0.15696 0.15997 0.16000 0.16011 0.16025 0.16111 0.17159 0.17715 0.20879 0.25217 0.25733 0.26296 0.26694 0.26824 0.27483 0.28094 0.28867 0.29960 0.30399 0.31240 0.31947 0.33533 0.33868 0.33903 0.33950 0.33977 0.33987 0.34027 0.34049 0.34070 0.34128 0.34144 0.34161 0.34172 0.34214 0.34232 0.36405 0.52690 0.61159 0.85919 RFO step: Lambda=-2.76324606D-07. 1 2 0.00047275 0.00000021 0.00000031 0.00000024 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 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 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 D96 2.80750 1.87398 2.47008 2.95570 2.90324 2.96904 2.90459 2.96933 2.89673 2.97118 2.91190 2.95955 2.08903 2.08930 2.08950 2.08916 2.92608 2.09448 2.09427 2.92775 2.09393 2.09469 2.09242 2.09265 2.08631 2.08712 2.09069 2.08586 2.08146 2.09268 1.76163 1.97056 1.77318 1.92497 1.98202 1.83279 2.01255 1.92780 1.76469 1.92085 1.94751 1.82843 2.06373 1.92823 1.85155 1.90946 1.93769 1.92749 1.96685 1.87102 1.86468 1.93111 1.90301 1.96801 1.92750 1.86936 2.07208 2.35503 1.85390 1.96133 1.90012 1.88451 1.92085 1.92279 1.87166 1.96048 1.88855 1.89416 1.92588 1.92207 1.87002 1.96031 1.91876 1.90557 1.91731 1.90529 1.85343 1.94025 1.93759 1.92292 1.87614 1.89312 1.89220 1.94370 1.95150 1.90246 1.87506 1.89056 1.89911 3.11508 3.06545 0.00600 0.43687 -1.64243 2.57923 -1.49981 2.70408 0.64256 2.60884 0.52954 -1.53198 2.47178 -0.73034 -1.80543 1.27564 0.32050 -2.88162 0.87273 -1.25978 2.99687 -1.02489 3.12579 1.09925 3.07803 0.94552 -1.08102 -3.13093 -1.04332 1.05302 -1.09470 0.99291 3.08925 0.97924 3.06685 -1.11999 -0.41827 -2.56658 1.66501 1.50808 -0.64023 -2.69183 -2.62795 1.50692 -0.54467 -2.49868 0.71792 1.78779 -1.27880 -0.36806 2.84854 -0.84920 -2.97946 1.28013 1.03502 -1.09524 -3.11884 -3.00762 1.14531 -0.87829 1.13236 -3.05287 -0.95249 -0.90265 1.19530 -2.98751 -3.00788 -0.90993 1.19045 -0.01183 2.11336 -2.07919 2.05558 -2.10241 -0.01178 -2.13563 -0.01044 2.08019 0.81185 2.95240 -1.30408 2.93257 -1.21007 0.81664 -1.29033 0.85022 2.87693 -0.81705 -2.95841 1.29904 1.29185 -0.84951 -2.87524 -2.93043 1.21139 -0.81434 0.00011 0.00004 0.00004 -0.00002 0.00006 -0.00008 0.00000 -0.00006 0.00017 -0.00002 -0.00006 0.00008 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00012 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00008 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00005 0.00005 -0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00004 0.00005 -0.00009 -0.00007 -0.00021 -0.00015 -0.00017 0.00026 -0.00016 -0.00021 -0.00011 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00002 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-0.00032 -0.00014 -0.00031 -0.00041 -0.00019 -0.00037 -0.00046 -0.00015 0.00102 0.00035 -0.00015 0.00101 0.00034 -0.00003 0.00114 0.00047 -0.00021 -0.00010 -0.00036 -0.00001 0.00011 -0.00016 -0.00039 -0.00028 -0.00054 -0.00041 -0.00042 -0.00047 -0.00038 -0.00039 -0.00045 -0.00056 -0.00057 -0.00062 0.00026 0.00028 0.00035 0.00042 0.00044 0.00051 0.00032 0.00035 0.00041 0.00054 0.00012 0.00001 0.00000 0.00022 -0.00023 0.00011 -0.00015 0.00032 0.00013 -0.00009 0.00037 0.00004 0.00008 0.00003 0.00004 0.00013 0.00010 0.00001 0.00014 -0.00001 0.00011 0.00006 0.00001 0.00007 0.00003 0.00005 -0.00006 0.00007 0.00012 0.00007 -0.00015 -0.00001 0.00000 -0.00004 0.00011 -0.00011 0.00006 -0.00003 -0.00001 0.00024 -0.00007 -0.00026 0.00011 0.00003 -0.00027 0.00007 0.00013 0.00013 -0.00009 0.00002 -0.00021 0.00007 -0.00001 0.00024 -0.00011 -0.00021 0.00017 0.00001 -0.00003 0.00003 0.00004 -0.00002 0.00003 -0.00006 0.00009 -0.00002 0.00000 0.00005 -0.00009 -0.00003 0.00024 0.00000 -0.00013 -0.00003 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0.00040 -0.00017 0.00012 0.00017 0.00024 0.00054 0.00058 -0.00039 -0.00003 -0.00033 0.00003 -0.00019 0.00017 -0.00032 -0.00060 -0.00065 -0.00048 -0.00076 -0.00081 -0.00084 -0.00112 -0.00117 -0.00029 0.00102 0.00024 -0.00026 0.00105 0.00027 0.00006 0.00137 0.00059 0.00001 -0.00013 -0.00037 -0.00002 -0.00016 -0.00040 -0.00035 -0.00049 -0.00073 -0.00078 -0.00067 -0.00078 -0.00075 -0.00063 -0.00075 -0.00098 -0.00087 -0.00099 0.00066 0.00054 0.00067 0.00089 0.00077 0.00090 0.00073 0.00061 0.00074 2.80786 1.87406 2.47013 2.95561 2.90338 2.96860 2.90455 2.96901 2.89732 2.97114 2.91161 2.95981 2.08910 2.08941 2.08953 2.08921 2.92620 2.09454 2.09429 2.92789 2.09391 2.09478 2.09249 2.09268 2.08637 2.08715 2.09074 2.08572 2.08142 2.09313 1.76165 1.97063 1.77306 1.92503 1.98185 1.83296 2.01242 1.92798 1.76462 1.92087 1.94782 1.82825 2.06347 1.92837 1.85169 1.90935 1.93796 1.92753 1.96676 1.87079 1.86473 1.93110 1.90322 1.96775 1.92767 1.86921 2.07183 2.35520 1.85395 1.96133 1.90029 1.88464 1.92059 1.92286 1.87156 1.96063 1.88858 1.89423 1.92601 1.92169 1.87001 1.96074 1.91867 1.90544 1.91721 1.90514 1.85344 1.94042 1.93764 1.92299 1.87602 1.89301 1.89213 1.94392 1.95153 1.90258 1.87595 1.88996 1.89841 3.11602 3.06554 0.00647 0.43686 -1.64251 2.57936 -1.49998 2.70385 0.64252 2.60850 0.52913 -1.53219 2.47214 -0.73025 -1.80499 1.27580 0.32122 -2.88117 0.87312 -1.25918 2.99743 -1.02447 3.12642 1.09985 3.07839 0.94609 -1.08049 -3.13064 -1.04304 1.05330 -1.09479 0.99281 3.08915 0.97943 3.06703 -1.11982 -0.41821 -2.56623 1.66540 1.50791 -0.64011 -2.69166 -2.62771 1.50746 -0.54409 -2.49907 0.71789 1.78746 -1.27877 -0.36825 2.84871 -0.84953 -2.98006 1.27948 1.03454 -1.09599 -3.11964 -3.00846 1.14419 -0.87946 1.13208 -3.05185 -0.95225 -0.90291 1.19635 -2.98724 -3.00782 -0.90856 1.19104 -0.01182 2.11324 -2.07956 2.05556 -2.10258 -0.01219 -2.13599 -0.01093 2.07946 0.81107 2.95173 -1.30486 2.93182 -1.21071 0.81589 -1.29131 0.84935 2.87594 -0.81639 -2.95787 1.29972 1.29274 -0.84874 -2.87434 -2.92970 1.21201 -0.81360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000026 0.002590 0.000473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.108572e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 2 29 7 5 7 8 11 6 7 9 12 6 13 14 15 16 10 17 18 10 19 20 21 22 23 24 25 26 27 28 1.4857 0.9917 1.3071 1.5641 1.5363 1.5711 1.537 1.5713 1.5329 1.5723 1.5409 1.5661 1.1055 1.1056 1.1057 1.1055 1.5484 1.1083 1.1082 1.5493 1.1081 1.1085 1.1073 1.1074 1.104 1.1045 1.1063 1.1038 1.1015 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0001 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 2 1 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 13 4 4 4 5 5 15 2 2 3 3 3 3 10 10 17 4 4 4 10 10 19 8 8 8 9 9 21 3 3 3 23 23 24 4 4 4 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 7 7 8 11 8 11 11 7 9 12 9 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 4 4 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.9342 112.9048 101.5957 110.2926 113.5613 105.0112 115.3108 110.4546 101.1095 110.0563 111.5841 104.7611 118.2432 110.4794 106.0861 109.4041 111.0217 110.4371 112.6924 107.2017 106.8384 110.6446 109.0342 112.7588 110.4375 107.1062 118.7213 134.933 106.2207 112.3759 108.8689 107.9747 110.0568 110.1677 107.2383 112.3275 108.2057 108.5272 110.3448 110.1263 107.144 112.3177 109.9367 109.1813 109.8539 109.1652 106.1938 111.1682 111.0157 110.175 107.4948 108.4679 108.4149 111.3658 111.813 109.0027 107.4328 108.3209 108.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D95 29 1 1 7 7 7 8 8 8 11 11 11 5 5 8 8 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 8 8 8 7 7 7 9 9 9 12 12 12 6 6 9 9 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 3 3 3 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 3 4 6 13 14 6 13 14 6 13 14 2 4 2 4 2 4 10 17 18 10 17 18 10 17 18 23 24 25 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 4 15 16 4 15 16 4 15 16 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 178.4811 175.6375 0.3436 25.0307 -94.1042 147.7792 -85.9328 154.9323 36.8157 149.4754 30.3405 -87.7761 141.6227 -41.8452 -103.4434 73.0886 18.3632 -165.1048 50.0037 -72.1802 171.7079 -58.7216 179.0945 62.9825 176.358 54.1741 -61.9378 -179.3891 -59.778 60.3337 -62.7218 56.8893 177.0011 56.1065 175.7176 -64.1707 -23.965 -147.0542 95.398 86.4066 -36.6826 -154.2305 -150.5705 86.3404 -31.2075 -143.1638 41.1337 102.4327 -73.2698 -21.0884 163.2091 -48.6557 -170.7103 73.3459 59.3022 -62.7524 -178.6961 -172.3242 65.6212 -50.3225 64.8796 -174.9165 -54.5738 -51.7182 68.4857 -171.1716 -172.339 -52.135 68.2076 -0.6778 121.0868 -119.129 117.7761 -120.4593 -0.6752 -122.3628 -0.5982 119.186 46.5158 169.1599 -74.7181 168.0238 -69.3321 46.7899 -73.9302 48.7139 164.8359 -46.8134 -169.5043 74.4297 74.0176 -48.6733 -164.7392 -167.9014 69.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,11.2/rA:29ON2CCCCC3CCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s8s9;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396522 0.000000 3.652620 2.502741 0.000000 2.583198 2.473915 2.446269 0.000000 4.340540 3.487868 1.543122 2.478431 0.000000 3.825328 3.474833 2.482196 1.541062 1.542721 0.000000 2.179264 1.289256 1.506595 1.505226 2.318646 2.318842 0.000000 4.362049 3.349177 1.545320 2.944761 2.556678 3.241792 2.420174 0.000000 3.466338 3.326291 2.946423 1.544724 3.239804 2.556599 2.419597 2.571025 0.000000 4.520690 3.926784 2.576073 2.574515 2.982581 2.983863 2.874994 1.539487 1.539447 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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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13246 0.85921 0.96288 0.92122 0.93966 1.17187 1.30949 0.23341 0.36831 0.51608 1.16005 0.82990 0.91734 0.77397 0.76418 1.12891 0.92773 -0.03107 0.26638 0.27792 1.17429 0.81388 0.72958 0.45866 0.85814 0.88682 0.86551 -0.04200 -0.07074 -0.04929 1.17428 0.81385 0.73064 0.45386 0.89431 0.85977 0.86247 -0.06496 -0.01528 -0.06004 1.17426 0.81414 0.72228 0.63632 0.89055 0.90197 0.88312 0.15024 0.20772 0.14706 1.17426 0.81414 0.72182 0.64344 0.86950 0.91676 0.89067 0.12187 0.21524 0.16451 1.17438 0.81366 0.76184 0.40097 0.91945 0.87933 0.77045 -0.00501 0.13904 0.23786 1.17429 0.81413 0.72502 0.62696 0.90695 0.87067 0.88994 0.20382 0.09493 0.17962 1.17429 0.81411 0.72524 0.63019 0.87516 0.90036 0.89274 0.10560 0.19082 0.17946 1.17425 0.81420 0.72218 0.62822 0.86622 0.88272 0.92520 0.09229 0.14450 0.19309 1.17419 0.81425 0.72530 0.71864 0.91232 0.88843 0.93364 0.21968 0.16083 0.25637 1.17424 0.81411 0.72785 0.70362 0.86613 0.91877 0.92939 0.14789 0.23478 0.27774 0.51935 0.24555 0.51995 0.26852 0.52005 0.26812 0.51926 0.24265 0.51940 0.26162 0.51753 0.26599 0.51786 0.26597 0.51886 0.26084 0.51840 0.26998 0.52064 0.26943 0.51377 0.26137 0.51364 0.26187 0.51504 0.27355 0.51421 0.25526 0.51464 0.25219 0.52026 0.28590 0.49658 0.14092 0.3392 0.6147 0.0982 0.7089 -70.9055 -73.4148 -72.2452 4.0141 -1.8077 0.1542 1.2830 -1.2263 -0.0567 4.0141 -1.8077 0.1542 -12.0083 -7.7244 5.2775 -12.7288 -17.6255 8.5502 -4.1676 -5.0551 3.2668 4.3968 -1072.8387 -781.3679 -483.4012 75.0723 -32.7002 55.8019 -12.5086 -5.3480 2.8409 -278.2937 -261.5455 -207.7490 -18.2182 -18.0414 14.3650 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,11.2/rA:29ON2CCCCC3CCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s8s9;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485667 0.000000 3.774708 2.449257 0.000000 2.981480 2.624601 2.454736 0.000000 4.645164 3.543993 1.564091 2.519410 0.000000 4.262684 3.623333 2.501318 1.571301 1.566125 0.000000 2.329664 1.307108 1.536328 1.532884 2.402643 2.397275 0.000000 4.480543 3.322318 1.571148 2.965408 2.572824 3.253917 2.465602 0.000000 3.796178 3.454587 2.962855 1.572279 3.275013 2.575956 2.459662 2.572913 0.000000 4.779490 3.996862 2.591972 2.592916 2.967924 2.954036 2.931186 1.548414 1.549300 0.000000 4.342052 2.860544 1.537045 3.863027 2.594390 3.837565 2.596526 2.553209 4.435311 3.939245 0.000000 2.861979 3.240495 3.885324 1.540913 3.841730 2.573865 2.638115 4.459384 2.557688 3.940563 5.150337 0.000000 4.948040 3.834871 2.194838 3.252990 1.105465 2.209947 2.931736 3.489151 4.270659 4.061505 2.649044 4.350467 0.000000 5.638971 4.498495 2.215719 3.307014 1.105609 2.238550 3.332962 2.660756 3.664031 2.943131 3.093282 4.681634 1.779699 0.000000 5.146275 4.590617 3.282100 2.217365 2.239457 1.105715 3.322215 3.627883 2.655670 2.912233 4.680062 3.053719 2.974451 2.420422 0.000000 4.415932 3.954810 3.246271 2.196422 2.210006 1.105537 2.934444 4.257497 3.487075 4.047753 4.359070 2.612902 2.338199 2.966879 1.778748 0.000000 5.519415 4.264025 2.196197 3.933905 2.901962 3.890820 3.439686 1.108349 3.520250 2.191611 2.736894 5.462038 3.716108 2.601339 4.135142 4.883608 0.000000 4.231722 3.141668 2.184343 3.447192 3.514807 4.102054 2.689434 1.108237 2.942019 2.192950 2.785822 4.791858 4.332584 3.733632 4.558692 5.049810 1.784556 0.000000 3.398981 3.299366 3.444971 2.188258 4.119741 3.520168 2.684788 2.945317 1.108060 2.195866 4.748158 2.824377 5.058455 4.590643 3.731431 4.336006 3.966857 2.890572 0.000000 4.572269 4.437130 3.931885 2.192789 3.916180 2.908990 3.431668 3.520568 1.108463 2.193368 5.446692 2.705641 4.901239 4.178509 2.605283 3.711018 4.339328 3.964286 1.783423 0.000000 5.449647 4.762226 3.540591 3.541523 4.040189 4.027540 3.852432 2.189255 2.188969 1.107261 4.735588 4.741094 5.129068 3.890677 3.860751 5.115400 2.592381 2.462486 2.464513 2.593554 0.000000 5.548145 4.726593 2.950525 2.948491 2.751257 2.732898 3.516455 2.179596 2.180165 1.107385 4.296979 4.271547 3.835470 2.407441 2.367148 3.813861 2.437558 3.088760 3.090559 2.438559 1.770945 0.000000 4.201225 2.763058 2.192474 4.318878 3.553268 4.630640 2.898181 2.776831 4.711106 4.246883 1.104029 5.533290 3.714008 4.045306 5.472471 5.198709 3.024106 2.553566 4.775086 5.793845 4.868887 4.824553 0.000000 4.293791 2.910323 2.190875 4.132251 2.859287 4.001676 2.852250 3.523946 5.027351 4.771118 1.104457 5.211271 2.502761 3.543024 4.965888 4.244675 3.781021 3.776073 5.357969 5.997192 5.660413 5.061789 1.780962 0.000000 5.430058 3.949378 2.181625 4.617708 2.851519 4.320813 3.538468 2.828917 5.036082 4.238224 1.106348 6.002210 2.852190 2.968234 5.007921 4.888411 2.558010 3.205235 5.457368 5.984418 4.957755 4.407949 1.793523 1.793273 0.000000 2.783468 3.246946 4.154850 2.198198 4.024530 2.876130 2.877633 5.047965 3.527453 4.777901 5.207276 1.103792 4.255005 4.987573 3.552887 2.515000 6.015859 5.385089 3.788941 3.766634 5.666754 5.057898 5.635907 5.032471 6.105053 0.000000 2.504555 3.277402 4.400497 2.202035 4.672036 3.542457 3.002519 4.781024 2.759998 4.254674 5.597834 1.101462 5.236184 5.504462 3.989660 3.691972 5.855578 4.877144 2.583210 2.929122 4.873532 4.796195 5.778634 5.720132 6.522245 1.777651 0.000000 3.954002 4.307867 4.588780 2.170712 4.250095 2.757831 3.551717 5.026078 2.851489 4.220278 5.957548 1.107396 4.796924 4.930481 2.851953 2.724381 5.952528 5.485714 3.294550 2.556036 4.960186 4.338019 6.433992 6.052559 6.705746 1.792523 1.796154 0.000000 0.991665 1.936367 4.383027 3.938663 5.377716 5.156325 3.082997 5.105216 4.703995 5.579970 4.653801 3.825043 5.577912 6.377143 6.083499 5.268526 6.090769 4.712021 4.217978 5.518567 6.196155 6.396058 4.336623 4.516655 5.756026 3.629795 3.406744 4.909542 0.000000 1.1548631 0.9673321 0.7557465 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= 153 153 153 154 154 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5537 LenP2D= 19510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.22D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.160114512799 -520.223175441901 -0.063060929102 -520.415755233031 -0.192579791129 -520.413670670111 0.002084562920 -520.454272679381 -0.040602009270 -520.455296255141 -0.001023575760 -520.455377933406 -0.000081678265 -520.455392820827 -0.000014887421 -520.455251003095 0.000141817733 -520.455251400673 -0.000000397579 -520.455251294410 0.000000106263 -520.455251445900 -0.000000151490 -520.455251456219 -0.000000010318 -520.455251456436 -0.000000000217 -520.455251456441 -0.000000000005 -520.455251456427 0.000000000015 -520.455251456 16 5.187299404474e+02 -2.805311697404e+03 9.696587923592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33433152e-01 2.41849258e-01 3.86479872e-02 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 8 7 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 -0.037892595 -0.023000981 0.023292863 0.042489804 -0.026856532 -0.000147301 -0.003405604 -0.005611239 -0.002079567 0.001911219 -0.004646499 -0.002429311 0.009204606 0.005574161 -0.008202362 0.000356429 0.011128774 -0.009055551 0.001559447 0.006582031 0.004798598 0.002195898 0.005622539 0.005933811 0.003101333 0.004459428 0.006202478 0.001045066 0.000864345 -0.005833617 -0.000418238 -0.005005067 0.004016861 -0.017803786 0.039761049 -0.019675395 0.002892029 -0.005938479 -0.001253724 0.006831168 0.002563696 0.000637846 -0.001140659 0.007346769 -0.000339927 -0.006392299 -0.000531598 -0.001938808 0.007693416 -0.000562749 -0.001573517 -0.000805236 -0.006353696 0.003970457 -0.005753647 -0.003671245 0.003592575 -0.004531702 0.006121278 -0.002617640 0.001313208 0.003101891 0.005997615 0.002760911 0.003922294 -0.005557155 0.000151055 -0.003231247 0.005540897 -0.002466852 -0.002970669 -0.004390092 0.006649902 0.001911900 -0.001413468 -0.000250908 -0.002952187 0.003399339 0.001133802 -0.005566384 -0.000394340 0.002065316 0.012693260 -0.007542774 -0.012493084 -0.014754844 0.007061210 0.042489804 0.010416482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -520.490496945510 -520.490513932699 -0.000016987188 -520.490513350256 0.000000582442 -520.490514116633 -0.000000766377 -520.490514147884 -0.000000031250 -520.490514150092 -0.000000002209 -520.490514150487 -0.000000000395 -520.490514150503 -0.000000000016 -520.490514150503 0.000000000000 -520.490514151 9 5.177872342997e+02 -2.768367075501e+03 9.517536751843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -18.781435 -14.032351 -9.926520 -9.915151 -9.913667 -9.892171 -9.891779 -9.891608 -9.890240 -9.890031 -9.874422 -9.871065 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85924 0.96318 0.94146 0.94435 1.12538 1.30198 0.30050 0.34882 0.52167 1.16023 0.82973 0.92817 0.80546 0.74894 1.09603 0.91184 0.02382 0.26396 0.28219 1.17438 0.81389 0.72765 0.49149 0.84137 0.87558 0.85425 -0.02178 -0.04663 -0.01367 1.17438 0.81387 0.72670 0.49371 0.88360 0.83619 0.85105 -0.05623 -0.00480 -0.03582 1.17431 0.81417 0.72133 0.65168 0.88180 0.89175 0.87758 0.15093 0.18357 0.14977 1.17432 0.81417 0.72152 0.65530 0.85950 0.90702 0.88104 0.12220 0.20156 0.16330 1.17448 0.81371 0.76424 0.41785 0.90435 0.86811 0.75922 0.01920 0.09925 0.21515 1.17434 0.81414 0.72434 0.63631 0.90011 0.86266 0.88096 0.20166 0.08677 0.17933 1.17434 0.81414 0.72418 0.64284 0.87049 0.88948 0.88335 0.10095 0.18816 0.17641 1.17429 0.81421 0.72127 0.64079 0.86015 0.87701 0.92054 0.09320 0.13998 0.18781 1.17423 0.81426 0.72436 0.72462 0.90352 0.88096 0.92957 0.21359 0.15879 0.25714 1.17424 0.81425 0.72481 0.72336 0.86300 0.91978 0.92991 0.14938 0.21164 0.25970 0.51557 0.25768 0.51552 0.27730 0.51547 0.27836 0.51565 0.25588 0.51452 0.27359 0.51323 0.27134 0.51320 0.26913 0.51421 0.27453 0.51341 0.27868 0.51607 0.27798 0.50968 0.26361 0.51005 0.26804 0.51080 0.28608 0.51057 0.26841 0.51021 0.25183 0.51133 0.29236 0.48789 0.15142 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 O N 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 -0.439114 -0.050378 0.303462 0.317350 -0.496901 -0.499952 -0.035550 -0.460611 -0.464338 -0.429246 -0.781055 -0.770069 0.226752 0.207177 0.206169 0.228467 0.211889 0.215434 0.217667 0.211262 0.207916 0.205944 0.226715 0.221909 0.203116 0.221025 0.237959 0.196311 0.360691 0.00000 2.88217115e-01 3.43846651e-01 -4.75146226e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7326 0.8740 -0.1208 1.1468 -73.2988 -71.3856 -72.4254 2.7882 -0.9141 -0.9649 -0.9288 0.9843 -0.0555 2.7882 -0.9141 -0.9649 -0.9015 -13.4020 4.4880 -16.7967 -11.0320 4.7561 -4.3299 -5.8044 6.5661 6.3242 -1102.0577 -830.8664 -503.8817 48.9860 -15.3440 69.4909 -8.6212 1.6459 22.3876 -288.5131 -264.3086 -218.2728 -13.2478 -23.6855 14.3652 0 -520.4905142 4.304E-9 6.13E-5 -0.6905556,0.731823,-0.0412673,2.0729367,-0.6795929,-0.7173758 C01 [X(C10H17N1O1)] 0.2882171 0.3438467 -0.0475146 @ -0.000107346 0.000041661 0.000002269 0.000117513 -0.000027755 -0.000007721 0.000075368 0.000058026 0.000104385 -0.000096713 0.000232699 -0.000118198 0.000021892 -0.000040499 0.000064061 -0.000084016 -0.000014302 0.000078200 -0.000039006 -0.000120710 -0.000005116 -0.000013629 -0.000107312 -0.000095307 -0.000011365 -0.000053945 0.000005055 0.000014684 -0.000005572 -0.000011703 -0.000056751 0.000023276 -0.000027907 0.000099343 -0.000252581 0.000074858 0.000011942 -0.000021873 -0.000015709 0.000029038 0.000008667 -0.000026395 0.000024157 0.000016905 -0.000000527 -0.000006518 0.000028699 -0.000018987 0.000024474 0.000000136 0.000006854 0.000014065 -0.000019058 0.000011186 0.000000326 0.000011908 -0.000000348 0.000031231 0.000044807 0.000002753 0.000016323 -0.000009091 0.000031001 0.000018886 -0.000006139 -0.000007233 -0.000010744 -0.000038622 0.000002804 -0.000021860 -0.000022467 -0.000013464 0.000003820 -0.000026551 -0.000007063 0.000021021 0.000093546 -0.000022031 0.000016773 0.000102234 0.000018259 -0.000060929 0.000124632 -0.000041805 -0.000031979 -0.000020720 0.000017829 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,11.2/rA:29ON2CCCCC3CCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s8s9;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000166450 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,11.2/rA:29ON2CCCCC3CCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s8s9;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19455.inp" -scrdir="/scratch/" chk=000166450-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 000166450 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000382 0.000114 0.012771 0.003935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.095153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.3356770189 154 356 154 46 46 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 29 29 29 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,11.2/rA:29ON2CCCCC3CCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s8s9;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485666 0.000000 3.774708 2.449257 0.000000 2.981479 2.624602 2.454737 0.000000 4.645163 3.543994 1.564092 2.519410 0.000000 4.262684 3.623333 2.501318 1.571301 1.566125 0.000000 2.329663 1.307107 1.536328 1.532885 2.402644 2.397275 0.000000 4.480543 3.322318 1.571147 2.965409 2.572823 3.253917 2.465602 0.000000 3.796177 3.454587 2.962855 1.572279 3.275012 2.575955 2.459662 2.572914 0.000000 4.779489 3.996861 2.591972 2.592916 2.967924 2.954035 2.931186 1.548414 1.549300 0.000000 4.342052 2.860544 1.537045 3.863027 2.594390 3.837565 2.596526 2.553208 4.435310 3.939245 0.000000 2.861979 3.240494 3.885324 1.540912 3.841730 2.573865 2.638116 4.459384 2.557688 3.940563 5.150337 0.000000 4.948040 3.834871 2.194839 3.252990 1.105465 2.209946 2.931736 3.489151 4.270658 4.061505 2.649045 4.350466 0.000000 5.638971 4.498496 2.215719 3.307015 1.105610 2.238550 3.332963 2.660756 3.664031 2.943131 3.093282 4.681635 1.779699 0.000000 5.146275 4.590617 3.282100 2.217365 2.239457 1.105716 3.322215 3.627883 2.655670 2.912233 4.680062 3.053719 2.974450 2.420423 0.000000 4.415932 3.954810 3.246271 2.196422 2.210006 1.105537 2.934444 4.257497 3.487075 4.047753 4.359070 2.612902 2.338198 2.966879 1.778748 0.000000 5.519414 4.264025 2.196197 3.933905 2.901962 3.890819 3.439686 1.108348 3.520249 2.191611 2.736894 5.462038 3.716108 2.601339 4.135142 4.883608 0.000000 4.231721 3.141668 2.184343 3.447192 3.514807 4.102054 2.689434 1.108237 2.942019 2.192950 2.785821 4.791858 4.332584 3.733633 4.558692 5.049810 1.784556 0.000000 3.398981 3.299366 3.444971 2.188258 4.119741 3.520168 2.684788 2.945318 1.108060 2.195867 4.748158 2.824378 5.058455 4.590644 3.731431 4.336006 3.966856 2.890572 0.000000 4.572268 4.437129 3.931886 2.192788 3.916180 2.908990 3.431668 3.520568 1.108463 2.193369 5.446692 2.705641 4.901238 4.178510 2.605284 3.711018 4.339328 3.964286 1.783422 0.000000 5.449647 4.762227 3.540591 3.541523 4.040189 4.027539 3.852432 2.189255 2.188969 1.107261 4.735588 4.741094 5.129068 3.890677 3.860751 5.115400 2.592380 2.462487 2.464513 2.593554 0.000000 5.548145 4.726593 2.950525 2.948491 2.751257 2.732898 3.516455 2.179596 2.180164 1.107384 4.296979 4.271547 3.835470 2.407442 2.367148 3.813862 2.437557 3.088759 3.090558 2.438560 1.770944 0.000000 4.201225 2.763058 2.192474 4.318879 3.553268 4.630640 2.898181 2.776831 4.711106 4.246883 1.104028 5.533290 3.714009 4.045307 5.472471 5.198709 3.024107 2.553566 4.775087 5.793846 4.868887 4.824553 0.000000 4.293790 2.910323 2.190875 4.132252 2.859287 4.001675 2.852250 3.523945 5.027350 4.771117 1.104457 5.211271 2.502761 3.543025 4.965889 4.244675 3.781022 3.776073 5.357969 5.997192 5.660413 5.061789 1.780962 0.000000 5.430057 3.949378 2.181625 4.617708 2.851519 4.320812 3.538468 2.828916 5.036082 4.238224 1.106348 6.002210 2.852191 2.968234 5.007921 4.888411 2.558010 3.205235 5.457368 5.984418 4.957755 4.407949 1.793523 1.793273 0.000000 2.783468 3.246946 4.154850 2.198197 4.024529 2.876130 2.877633 5.047964 3.527452 4.777900 5.207276 1.103791 4.255005 4.987573 3.552887 2.515000 6.015858 5.385088 3.788941 3.766633 5.666753 5.057897 5.635907 5.032471 6.105053 0.000000 2.504555 3.277402 4.400497 2.202035 4.672037 3.542457 3.002519 4.781025 2.759998 4.254674 5.597834 1.101462 5.236184 5.504463 3.989660 3.691973 5.855578 4.877144 2.583211 2.929121 4.873532 4.796195 5.778634 5.720132 6.522245 1.777650 0.000000 3.954002 4.307867 4.588780 2.170711 4.250094 2.757831 3.551717 5.026078 2.851489 4.220278 5.957548 1.107396 4.796923 4.930481 2.851952 2.724381 5.952527 5.485713 3.294550 2.556036 4.960186 4.338019 6.433991 6.052559 6.705745 1.792522 1.796154 0.000000 0.991665 1.936366 4.383027 3.938663 5.377716 5.156324 3.082997 5.105216 4.703995 5.579969 4.653801 3.825043 5.577912 6.377143 6.083499 5.268526 6.090769 4.712021 4.217978 5.518566 6.196155 6.396057 4.336623 4.516654 5.756026 3.629795 3.406744 4.909541 0.000000 C10H17NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,8,9,5,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(9,10)/CRV:8.3,11.2/rA:29ON2CCCCC3CCCCCHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s8s9;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1548632 0.9673322 0.7557465 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= 5671 NPrTT= 28269 LenC2= 5537 LenP2D= 19510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.22D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.217484431173 -520.275156600988 -0.057672169815 -520.445370388888 -0.170213787900 -520.437788950440 0.007581438448 -520.488673283982 -0.050884333542 -520.490151399253 -0.001478115270 -520.490311727446 -0.000160328194 -520.490345934202 -0.000034206756 -520.490622865805 -0.000276931602 -520.490623725185 -0.000000859380 -520.490623581687 0.000000143498 -520.490623781802 -0.000000200115 -520.490623795843 -0.000000014042 -520.490623796411 -0.000000000568 -520.490623796442 -0.000000000031 -520.490623796461 -0.000000000019 -520.490623796 16 5.177867195942e+02 -2.768366568562e+03 9.517535481526e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098381. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.52D-15 1.11D-09 XBig12= 1.41D+02 5.42D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 3.86D+01 1.95D+00. 87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 8.04D-02 8.35D-02. 87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 3.68D-05 7.52D-04. 39 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 3.11D-09 6.78D-06. 3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 2.40D-13 3.94D-08. 1 vectors produced by pass 6 Test12= 5.52D-15 1.11D-09 XBig12= 2.76D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.503 -5.225 117.580 2.267 -2.568 97.937 207.153 -25.816 202.311 10.880 -11.318 162.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1411.900S 2017-09-10T05:59:32.000+02:00 -18.78144 -14.03236 -9.92653 -9.91515 -9.91369 -9.89217 -9.89180 -9.89162 -9.89023 -9.89003 -9.87443 -9.87107 -0.95551 -0.80856 -0.74900 -0.70717 -0.68770 -0.63597 -0.60185 -0.58537 -0.55933 -0.51987 -0.49301 -0.45757 -0.43527 -0.41847 -0.39745 -0.38014 -0.37355 -0.36768 -0.36041 -0.35548 -0.34334 -0.33869 -0.32928 -0.32082 -0.31516 -0.29907 -0.29081 -0.27972 -0.27334 -0.27234 -0.26578 -0.26018 -0.20851 -0.19954 -0.02677 0.02373 0.07414 0.08187 0.09231 0.09505 0.10579 0.12330 0.12606 0.13388 0.13522 0.14110 0.15222 0.15406 0.16340 0.17382 0.17586 0.18546 0.18775 0.19544 0.19971 0.20801 0.20930 0.21262 0.21656 0.22397 0.22892 0.25820 0.26117 0.27406 0.28803 0.29958 0.30216 0.31089 0.33498 0.33956 0.34363 0.35520 0.36365 0.36974 0.38983 0.39622 0.40476 0.41180 0.43037 0.43504 0.45929 0.46556 0.47078 0.49035 0.51340 0.52312 0.53067 0.54792 0.56030 0.60043 0.60673 0.60928 0.63905 0.65373 0.65961 0.70262 0.71467 0.73706 0.80938 0.82698 0.87782 0.87968 0.89922 0.91291 0.94885 0.98018 0.98194 1.00806 1.02044 1.03789 1.05901 1.09096 1.11179 1.12161 1.13979 1.14884 1.15461 1.18262 1.19082 1.20373 1.21731 1.23560 1.25089 1.33209 1.38880 1.40319 1.42988 1.53723 1.56199 1.62598 22.44048 22.59617 22.60232 22.61401 22.64097 22.66175 22.69052 22.69445 22.71546 22.75765 31.51979 41.46276 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 O N 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 -0.439119 -0.050387 0.302978 0.317211 -0.497075 -0.499503 -0.035420 -0.460496 -0.464431 -0.429322 -0.780942 -0.770014 0.226789 0.207242 0.206097 0.228372 0.211935 0.215464 0.217717 0.211299 0.207911 0.205996 0.226714 0.221895 0.203107 0.220994 0.237971 0.196317 0.360699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.078420 -0.050387 0.302978 0.317211 -0.063045 -0.065033 -0.035420 -0.033097 -0.035415 -0.015415 -0.129225 -0.114732 0.00000 3.06926880e-01 -3.30660961e-01 -3.81635121e-03 1.24503470e+02 -5.22476264e+00 1.17579730e+02 2.26654037e+00 -2.56754733e+00 9.79372669e+01 -0.0006 -0.0005 -0.0004 10.1355 23.2517 25.5219 76.1812 163.6347 200.1002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.0177 163.6294 200.0961 203.5638 237.5122 247.4059 264.2846 269.7912 278.6715 311.4791 334.1831 352.0763 381.7345 409.8111 437.1261 461.4993 535.7685 560.8865 602.1106 663.9731 680.5777 760.7872 819.8368 838.8267 859.8718 862.3576 865.1385 895.8887 918.3100 951.7184 965.7823 1002.0461 1014.7112 1029.6126 1073.7109 1085.0943 1087.5161 1140.9581 1151.4689 1170.1438 1201.5413 1220.9617 1224.5975 1227.2815 1257.4435 1262.0861 1277.2001 1296.7597 1305.7142 1333.3058 1341.5965 1343.3827 1388.5823 1396.3347 1452.7183 1460.5959 1465.8689 1468.4073 1471.4711 1471.8385 1474.9146 1476.8319 1494.8628 1634.3559 2969.8749 2971.4435 2980.1390 2980.7035 2988.6484 2990.3052 3005.1382 3023.8399 3030.4066 3040.6399 3048.0352 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