Gaussian 09 GINC-KIMIK2080 CBGUSER 000276969 EM64L-G09RevD.01 21-Mar-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,3,10,2,1/E:(1,2)(4,5)(6,7)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30019.inp" -scrdir="/scratch/" chk=000276969.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276969 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 10 33 3 9 24 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 25 26 11 12 27 28 29 30 31 32 1.4532 0.9704 1.4945 1.4897 1.0252 1.5478 1.5455 1.1208 1.5337 1.1054 1.1049 1.5334 1.1069 1.1056 1.5352 1.1061 1.1072 1.5351 1.1071 1.106 1.1056 1.1068 1.5519 1.1128 1.1113 1.5265 1.53 1.0922 1.1008 1.0964 1.0958 1.0945 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 10 3 3 9 2 2 2 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 2 10 10 25 1 1 1 9 9 11 10 10 10 27 27 28 10 10 10 30 30 31 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 33 9 24 24 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 25 26 25 26 26 9 11 12 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 111.3786 113.3313 110.4597 109.5565 113.6151 107.3947 107.7091 110.3796 108.8381 108.7747 110.6679 110.1444 110.1664 109.7798 109.8443 106.1387 110.6105 109.4654 110.3971 110.3629 109.9886 105.9138 111.3991 109.8112 109.786 109.9212 109.7636 106.0172 111.3523 109.8543 109.7499 109.8123 109.9489 105.9818 111.2145 109.9509 109.7383 109.9753 109.7214 106.1116 109.6872 110.0345 113.9745 108.2365 108.7991 105.9092 100.5697 109.0757 108.1144 112.7792 113.2999 112.1986 112.8251 110.1471 110.9905 107.7438 107.9867 106.9127 111.1304 111.7694 111.2329 107.082 108.2179 107.2004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 9 9 9 24 24 24 3 3 3 24 24 24 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 25 25 25 26 26 26 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 11 12 4 5 13 4 5 13 10 25 26 10 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 11 12 1 11 12 1 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 174.8929 56.1243 -66.1342 67.3626 -170.2767 -53.2707 -56.0047 66.356 -176.6381 161.5532 42.5898 -76.1921 -74.5848 166.4519 47.67 177.558 55.982 -60.7703 56.8622 -64.7137 178.534 -62.4463 175.9778 59.2255 178.6295 56.8117 -59.4 -57.0238 -178.8416 64.9467 62.3232 -59.4946 -175.7063 -56.1071 -178.1225 65.6919 65.6834 -56.332 -172.5176 -177.9682 60.0163 -56.1693 56.4695 -65.4065 178.4467 177.7578 55.8818 -60.265 -65.7407 172.3834 56.2366 55.3051 177.3611 -66.2857 177.2569 -60.687 55.6661 -66.5068 55.5493 171.9024 -55.4736 -177.5155 66.1271 66.4267 -55.6152 -171.9726 -177.3354 60.6226 -55.7348 177.7656 -66.1982 62.6322 -62.1691 53.8672 -177.3024 52.4785 168.5148 -62.6548 -76.2933 163.268 45.0608 172.869 52.4303 -65.777 43.4706 -76.9681 164.8247 -57.8978 61.6689 -178.5441 52.6517 172.2184 -67.9946 -178.2209 -58.6542 61.1328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6555 NPrTT= 32193 LenC2= 6125 LenP2D= 20577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.70D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00361 0.00382 0.00423 0.00446 0.00476 0.00489 0.00574 0.00985 0.01548 0.01814 0.01885 0.03649 0.03729 0.03845 0.04145 0.04257 0.04532 0.04756 0.04782 0.04827 0.05225 0.05455 0.05477 0.05535 0.05581 0.05588 0.05647 0.05786 0.05986 0.06213 0.06537 0.06993 0.08026 0.08074 0.08113 0.08155 0.08162 0.08350 0.08593 0.09251 0.11888 0.12031 0.12109 0.13288 0.14151 0.15382 0.15801 0.16000 0.16005 0.16011 0.16089 0.16354 0.16406 0.17109 0.17302 0.17395 0.21227 0.22008 0.22248 0.26778 0.26898 0.27419 0.27813 0.28555 0.28644 0.29347 0.29557 0.29726 0.30876 0.31613 0.32368 0.32484 0.32903 0.32926 0.32933 0.32960 0.33020 0.33034 0.33048 0.33088 0.33132 0.33205 0.33547 0.33868 0.34114 0.34189 0.34385 0.34445 0.34766 0.40383 0.43933 0.53452 RFO step: Lambda=-6.05737046D-08. 1 2 3 0.00172156 0.00000218 0.00000000 0.00000082 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.81769 1.87338 2.80659 2.79361 1.94650 2.94303 2.92183 2.10016 2.92614 2.10097 2.09284 2.92453 2.09017 2.10174 2.92335 2.09284 2.09822 2.92474 2.09762 2.09268 2.09272 2.09779 2.93032 2.09030 2.10501 2.91093 2.91760 2.09272 2.08659 2.08791 2.08847 2.09195 2.08865 1.88887 2.03847 1.92889 1.95215 1.99854 1.90720 1.86343 1.92408 1.88209 1.88423 1.95151 1.89164 1.91734 1.90872 1.92587 1.86644 1.95466 1.90066 1.89890 1.93625 1.90425 1.86670 1.93981 1.92266 1.90592 1.92693 1.90541 1.86127 1.94763 1.90498 1.91822 1.90390 1.92546 1.86148 1.93756 1.92564 1.90434 1.92402 1.90531 1.86537 1.95664 1.89126 1.99500 1.88083 1.87117 1.86375 1.79019 1.92477 1.90925 1.94210 1.94623 1.94531 1.94493 1.91188 1.92003 1.89722 1.89373 1.89521 1.92646 1.93354 1.93538 1.88544 1.90607 1.87547 3.06912 0.99913 -1.14631 1.11451 -3.00078 -0.96713 -1.14324 1.02466 3.05830 2.68975 0.61626 -1.45947 -1.34680 2.86290 0.78716 3.12238 1.01719 -1.01639 0.96349 -1.14170 3.10791 -1.08966 3.08834 1.05476 3.11695 0.96897 -1.05980 -0.95527 -3.10325 1.15116 1.09656 -1.05142 -3.08020 -0.97603 -3.11750 1.12708 1.11918 -1.02229 -3.06090 -3.11559 1.02612 -1.01248 0.96454 -1.14103 3.10639 3.09227 0.98670 -1.04907 -1.13877 3.03884 1.00307 0.96436 3.10265 -1.13617 3.10337 -1.04152 1.00284 -1.13905 0.99924 3.04361 -0.95882 -3.09804 1.14114 1.14739 -0.99184 -3.03584 -3.09651 1.04744 -0.99656 3.07305 -1.15239 1.03153 -1.13050 0.92724 3.11116 0.87008 2.92783 -1.17144 -1.24211 2.94101 0.85901 3.06653 0.96646 -1.11553 0.88210 -1.21797 2.98322 -0.99509 1.09250 -3.10976 0.97279 3.06038 -1.14188 -3.12827 -1.04067 1.04025 -0.00010 0.00004 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 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 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 -0.00006 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00007 -0.00001 0.00000 -0.00009 -0.00005 0.00005 0.00003 0.00006 0.00005 0.00004 0.00004 0.00015 0.00011 0.00004 -0.00010 -0.00005 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00005 0.00003 0.00000 -0.00004 0.00000 -0.00006 -0.00001 0.00003 0.00008 -0.00003 0.00003 0.00002 0.00000 -0.00005 0.00006 -0.00007 0.00002 0.00000 0.00001 0.00006 -0.00004 -0.00006 0.00005 -0.00005 0.00002 0.00000 0.00003 -0.00005 0.00008 0.00015 -0.00007 -0.00008 -0.00005 -0.00003 0.00001 0.00003 0.00005 -0.00004 -0.00006 0.00001 0.00005 0.00012 0.00001 -0.00010 0.00003 -0.00012 0.00000 0.00006 0.00005 0.00004 -0.00013 -0.00002 0.00019 0.00021 0.00014 0.00093 0.00093 0.00097 0.00093 0.00093 0.00097 -0.00072 -0.00076 -0.00078 -0.00065 -0.00069 -0.00071 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0.00006 0.00000 0.00017 0.00017 -0.00016 -0.00020 0.00002 0.00020 -0.00014 0.00007 -0.00011 -0.00003 0.00001 0.00006 0.00015 -0.00016 0.00005 -0.00011 0.00001 0.00101 0.00111 0.00086 0.00129 0.00136 0.00145 0.00128 0.00135 0.00143 -0.00304 -0.00301 -0.00312 -0.00294 -0.00290 -0.00302 -0.00023 -0.00023 -0.00008 -0.00033 -0.00033 -0.00018 -0.00043 -0.00043 -0.00028 0.00030 0.00019 0.00033 0.00022 0.00012 0.00025 0.00029 0.00019 0.00032 0.00033 0.00034 0.00035 0.00026 0.00027 0.00028 0.00029 0.00029 0.00030 -0.00004 -0.00007 -0.00003 -0.00005 -0.00008 -0.00004 0.00000 -0.00003 0.00001 -0.00016 -0.00007 -0.00012 -0.00016 -0.00006 -0.00011 -0.00018 -0.00009 -0.00014 -0.00002 -0.00007 -0.00006 0.00000 -0.00005 -0.00005 -0.00006 -0.00011 -0.00010 0.00002 0.00014 -0.00009 0.00007 0.00019 -0.00004 0.00008 0.00020 -0.00003 -0.00079 -0.00069 -0.00065 -0.00080 -0.00070 -0.00067 -0.00044 -0.00034 -0.00031 0.00003 0.00023 0.00023 0.00002 0.00022 0.00023 -0.00031 -0.00011 -0.00011 2.81738 1.87339 2.80656 2.79356 1.94652 2.94304 2.92187 2.10010 2.92616 2.10100 2.09288 2.92448 2.09015 2.10173 2.92336 2.09286 2.09822 2.92467 2.09763 2.09270 2.09274 2.09778 2.93053 2.09027 2.10500 2.91088 2.91757 2.09276 2.08663 2.08796 2.08852 2.09198 2.08867 1.88888 2.03869 1.92892 1.95200 1.99837 1.90733 1.86335 1.92415 1.88209 1.88428 1.95167 1.89151 1.91725 1.90872 1.92596 1.86642 1.95470 1.90057 1.89882 1.93635 1.90430 1.86667 1.93983 1.92267 1.90592 1.92691 1.90541 1.86126 1.94764 1.90497 1.91826 1.90393 1.92543 1.86143 1.93764 1.92561 1.90428 1.92406 1.90525 1.86537 1.95666 1.89133 1.99497 1.88075 1.87111 1.86381 1.79019 1.92493 1.90942 1.94195 1.94603 1.94534 1.94513 1.91173 1.92009 1.89711 1.89370 1.89522 1.92653 1.93369 1.93522 1.88549 1.90596 1.87548 3.07013 1.00025 -1.14545 1.11581 -2.99942 -0.96569 -1.14196 1.02600 3.05973 2.68670 0.61325 -1.46260 -1.34974 2.85999 0.78414 3.12214 1.01696 -1.01647 0.96316 -1.14203 3.10773 -1.09009 3.08790 1.05448 3.11725 0.96917 -1.05947 -0.95505 -3.10313 1.15141 1.09685 -1.05123 -3.07987 -0.97570 -3.11716 1.12743 1.11944 -1.02202 -3.06062 -3.11531 1.02642 -1.01218 0.96450 -1.14110 3.10635 3.09223 0.98662 -1.04911 -1.13877 3.03880 1.00308 0.96420 3.10259 -1.13629 3.10322 -1.04159 1.00273 -1.13923 0.99916 3.04347 -0.95883 -3.09811 1.14108 1.14739 -0.99189 -3.03589 -3.09657 1.04733 -0.99666 3.07307 -1.15225 1.03143 -1.13043 0.92743 3.11112 0.87016 2.92803 -1.17147 -1.24289 2.94032 0.85836 3.06573 0.96576 -1.11620 0.88166 -1.21831 2.98291 -0.99506 1.09273 -3.10953 0.97281 3.06061 -1.14166 -3.12858 -1.04078 1.04014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000011 0.007566 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.668395e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 10 33 3 9 24 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 10 25 26 11 12 27 28 29 30 31 32 1.4911 0.9913 1.4852 1.4783 1.03 1.5574 1.5462 1.1114 1.5484 1.1118 1.1075 1.5476 1.1061 1.1122 1.547 1.1075 1.1103 1.5477 1.11 1.1074 1.1074 1.1101 1.5507 1.1061 1.1139 1.5404 1.5439 1.1074 1.1042 1.1049 1.1052 1.107 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A64 10 3 3 9 2 2 2 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 2 10 10 25 1 1 1 9 9 11 10 10 10 27 27 28 10 10 10 30 30 31 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 33 9 24 24 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 25 26 25 26 26 9 11 12 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 108.2245 116.7955 110.5171 111.8499 114.5079 109.2746 106.7667 110.2417 107.8358 107.9587 111.8134 108.3831 109.8557 109.3618 110.3442 106.9392 111.9937 108.8998 108.7989 110.9388 109.1058 106.9541 111.1431 110.1605 109.2009 110.4048 109.1719 106.6429 111.5909 109.1472 109.9059 109.0856 110.3206 106.655 111.0138 110.331 109.1104 110.2381 109.166 106.878 112.1072 108.3612 114.3049 107.7636 107.2103 106.7848 102.5701 110.2809 109.3922 111.2744 111.5105 111.4583 111.4361 109.5425 110.0094 108.7027 108.5028 108.5874 110.3782 110.7836 110.8892 108.0277 109.2096 107.4567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 33 33 33 9 9 9 24 24 24 3 3 3 24 24 24 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 25 25 25 26 26 26 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 11 12 4 5 13 4 5 13 10 25 26 10 25 26 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 11 12 1 11 12 1 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 175.8475 57.2461 -65.6785 63.857 -171.932 -55.4125 -65.5026 58.7085 175.2279 154.1113 35.3092 -83.6217 -77.1661 164.0318 45.101 178.899 58.2806 -58.235 55.2039 -65.4144 178.07 -62.433 176.9486 60.433 178.5882 55.518 -60.7223 -54.7328 -177.8031 65.9566 62.8282 -60.242 -176.4824 -55.9224 -178.6196 64.5769 64.1241 -58.5731 -175.3766 -178.5103 58.7925 -58.011 55.2643 -65.3762 177.9829 177.1743 56.5337 -60.1072 -65.2469 174.1126 57.4717 55.2539 177.7689 -65.0978 177.8101 -59.6749 57.4584 -65.2626 57.2524 174.3858 -54.9361 -177.5049 65.3826 65.7406 -56.8282 -173.9408 -177.4172 60.014 -57.0985 176.073 -66.0272 59.1022 -64.773 53.1268 178.2562 49.8522 167.7521 -67.1185 -71.1675 168.5073 49.2178 175.6993 55.3741 -63.9154 50.5407 -69.7845 170.926 -57.0145 62.5959 -178.1761 55.7365 175.3469 -65.425 -179.2365 -59.6261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,3,10,2,1/E:(1,2)(4,5)(6,7)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660125 0.000000 4.792020 1.494457 0.000000 5.309859 2.546072 1.547839 0.000000 6.055349 2.450063 1.545467 2.539752 0.000000 6.688912 3.883958 2.534543 1.533728 2.964486 0.000000 7.291553 3.820668 2.531460 2.963964 1.533421 2.533629 0.000000 7.641685 4.344271 2.966883 2.535256 2.534210 1.535241 1.535135 0.000000 2.312462 1.489734 2.493227 3.115047 3.808884 4.510993 5.012471 5.349751 0.000000 1.453213 2.487025 3.821668 4.605777 4.881940 6.027551 6.238987 6.748874 1.551873 0.000000 2.427370 3.057747 4.266261 5.410413 5.058881 6.679532 6.396627 7.207231 2.563795 1.526529 0.000000 2.415602 3.033090 4.502731 5.141640 5.328712 6.649988 6.794577 7.240295 2.574363 1.529955 2.536900 0.000000 4.784737 2.123348 1.120802 2.184567 2.181661 2.789974 2.784605 3.347689 2.673352 3.980138 4.193616 4.976728 0.000000 5.590703 2.783628 2.189994 1.105362 2.824185 2.172916 3.386166 2.826902 3.475860 4.815805 5.760596 5.017996 3.105530 0.000000 4.753541 2.819845 2.189923 1.104891 3.502062 2.173390 3.966607 3.491169 2.817528 4.338158 5.306151 4.991418 2.514390 1.766796 0.000000 6.077974 2.658649 2.180352 3.498781 1.106936 3.969163 2.181275 3.496371 4.008265 4.814193 4.661222 5.304166 2.503369 3.829470 4.342925 0.000000 6.336492 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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 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 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0.84002 0.04397 0.28160 0.11521 1.17452 0.81392 0.75309 0.42867 0.84771 0.89364 0.75415 0.05795 -0.01289 -0.01081 1.17421 0.81428 0.72690 0.68672 0.92209 0.87990 0.93107 0.22432 0.14973 0.24442 1.17422 0.81426 0.72806 0.68025 0.91636 0.89756 0.91588 0.23975 0.18241 0.20872 0.51365 0.28077 0.51464 0.29821 0.51751 0.26364 0.51324 0.26780 0.51502 0.29976 0.51573 0.28649 0.51428 0.29091 0.51454 0.28982 0.51626 0.28560 0.51628 0.28445 0.51467 0.29489 0.51096 0.25170 0.51205 0.26425 0.51409 0.26939 0.51652 0.28025 0.50641 0.24265 0.51197 0.25955 0.51289 0.25287 0.51491 0.27304 0.51312 0.26636 0.49920 0.17099 0.0449 0.4319 0.9859 1.0773 -68.6267 -75.5244 -80.6592 0.2205 -3.2984 2.7535 6.3101 -0.5876 -5.7225 0.2205 -3.2984 2.7535 -59.2306 -14.7519 15.0827 3.1688 -6.5170 6.5303 13.0052 -6.8261 2.3293 -3.2160 -3151.2581 -402.5915 -510.4184 74.5883 -66.3376 85.2075 63.9485 -113.0319 65.3258 -660.9342 -692.0824 -148.2187 31.0413 -32.4015 35.4677 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,3,10,2,1/E:(1,2)(4,5)(6,7)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.726022 0.000000 4.875537 1.485184 0.000000 5.407895 2.559333 1.557387 0.000000 6.147600 2.472332 1.546167 2.546040 0.000000 6.803164 3.915829 2.572028 1.548448 2.984563 0.000000 7.408421 3.858789 2.564748 2.978739 1.547593 2.550615 0.000000 7.763358 4.386698 3.007406 2.553204 2.559922 1.546972 1.547705 0.000000 2.373643 1.478317 2.524035 3.150939 3.843359 4.574187 5.078211 5.415096 0.000000 1.491059 2.513041 3.835237 4.665866 4.911257 6.088805 6.281011 6.815246 1.550657 0.000000 2.487640 3.073414 4.199758 5.371365 5.039383 6.614177 6.350951 7.173623 2.551612 1.540400 0.000000 2.477036 3.010684 4.490904 5.264192 5.288402 6.767972 6.786223 7.316969 2.558114 1.543928 2.548842 0.000000 4.864564 2.095993 1.111358 2.172748 2.164575 2.809760 2.807905 3.375535 2.718693 3.951401 4.033950 4.917347 0.000000 5.691875 2.794847 2.180283 1.111787 2.812838 2.185236 3.378926 2.826092 3.492591 4.905810 5.786829 5.185676 3.084951 0.000000 4.839060 2.815984 2.196274 1.107481 3.507619 2.194673 3.988341 3.516089 2.844334 4.386542 5.237887 5.141968 2.507498 1.783275 0.000000 6.155603 2.670933 2.172998 3.500796 1.106070 3.987463 2.200429 3.524194 4.034887 4.812911 4.629815 5.177917 2.482742 3.815717 4.341866 0.000000 6.419690 2.713929 2.176213 2.821383 1.112194 3.397056 2.181461 2.839906 4.147598 5.146146 5.468146 5.209447 3.081929 2.631388 3.827322 1.782641 0.000000 7.360076 4.739823 3.531454 2.192323 3.992566 1.107483 3.514617 2.194148 5.243988 6.788437 7.467878 7.418733 3.818665 2.515563 2.529899 5.038075 4.228059 0.000000 6.828611 4.229412 2.846047 2.182066 3.392404 1.110331 2.829005 2.180394 4.721092 6.203646 6.558581 7.098999 2.629676 3.098502 2.511550 4.216057 4.075602 1.778687 0.000000 7.464190 4.182546 2.847078 3.397050 2.180382 2.831806 1.110013 2.179680 5.238500 6.408677 6.290636 7.125193 2.636468 4.068398 4.231372 2.508793 3.094393 3.841245 2.657692 0.000000 8.297236 4.656022 3.520170 3.982301 2.188239 3.513586 1.107397 2.193654 5.982455 7.079060 7.064894 7.443410 3.816238 4.201230 5.034400 2.541882 2.499965 4.360714 3.840613 1.778501 0.000000 8.738294 5.438470 4.012128 3.516053 3.519838 2.193159 2.192617 1.107422 6.417345 7.831912 8.121607 8.397670 4.198773 3.838846 4.361720 4.367231 3.849097 2.537674 2.504659 2.499703 2.537787 0.000000 8.041347 4.589701 3.417290 2.829464 2.841068 2.179426 2.180791 1.110103 5.690893 7.055168 7.555418 7.336172 4.061114 2.648549 3.836597 3.853754 2.669503 2.506071 3.092815 3.092511 2.503976 1.781167 0.000000 4.118067 1.030041 2.083053 2.831303 2.674263 4.233920 4.126734 4.552938 2.092810 2.889127 3.654674 2.845482 2.967152 2.646286 3.201148 2.956694 2.472982 4.950684 4.771276 4.679592 4.788930 5.652389 4.504001 0.000000 2.610860 2.106937 2.611441 3.203949 4.045556 4.404031 5.054193 5.381561 1.106141 2.162105 2.709886 3.495856 2.354796 3.851737 2.744501 4.225173 4.598150 5.096847 4.292310 4.991174 6.039832 6.278022 5.855021 2.971646 0.000000 2.472693 2.186737 3.046648 3.136124 4.419727 4.617071 5.570675 5.619065 1.113926 2.160446 3.482433 2.826932 3.403297 3.279477 2.591754 4.816509 4.558293 5.071587 4.885672 5.837419 6.503505 6.621098 5.774709 2.440819 1.782139 0.000000 2.854675 4.046759 5.251054 6.430291 5.986512 7.701556 7.338188 8.216318 3.522787 2.201381 1.107421 2.746697 5.122702 6.774430 6.292497 5.484671 6.338349 8.550588 7.663836 7.291801 7.983836 9.174526 8.555873 4.478471 3.756781 4.335716 0.000000 3.432145 2.698308 3.715771 5.082821 4.267984 6.234901 5.592911 6.575926 2.752220 2.174844 1.104178 2.870122 3.600918 5.483509 5.177402 3.703706 4.710116 7.175240 6.219803 5.556520 6.203301 7.512911 6.948665 3.264996 2.977053 3.803286 1.797159 0.000000 2.658522 3.517709 4.360936 5.471255 5.324870 6.576615 6.460827 7.250036 2.828849 2.181355 1.104876 3.500763 3.922796 6.068218 5.226696 4.949766 5.930997 7.425916 6.341074 6.224741 7.249579 8.115446 7.773052 4.296763 2.532659 3.753022 1.795474 1.793794 0.000000 2.709228 3.315111 4.715144 5.174781 5.593203 6.720143 7.046058 7.358683 2.776399 2.189394 3.508600 1.105173 5.275670 4.931366 4.965920 5.682764 5.381374 7.226274 7.158729 7.485586 7.734631 8.450425 7.268088 2.951921 3.791261 2.596026 3.775930 3.861267 4.342498 0.000000 2.760997 4.045889 5.525655 6.356369 6.268553 7.851318 7.780174 8.385274 3.522139 2.195938 2.806640 1.107015 5.870614 6.292212 6.202201 6.041515 6.198413 8.513976 8.140192 8.076929 8.397912 9.461018 8.413239 3.910809 4.336581 3.798236 2.548709 3.272282 3.771748 1.790011 0.000000 3.444948 2.735591 4.181994 5.109836 4.676850 6.552231 6.218167 6.873701 2.862086 2.195960 2.807332 1.105266 4.726133 4.956772 5.223553 4.472954 4.491961 7.274822 6.956592 6.637322 6.750647 7.959680 6.830296 2.380744 3.839264 3.298263 3.055918 2.688632 3.849259 1.801897 1.783587 0.000000 0.991350 4.496536 5.722018 6.354580 6.906707 7.753981 8.216245 8.661860 3.254776 2.032386 2.637152 2.689115 5.687718 6.614642 5.821994 6.802044 7.161968 8.337886 7.764349 8.253184 9.061224 9.644291 8.933136 4.836775 3.496006 3.420300 2.599864 3.681550 2.857451 3.041280 2.556189 3.698916 0.000000 2.1126552 0.3709088 0.3485425 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= 160 160 160 160 160 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 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= 6555 NPrTT= 32193 LenC2= 6120 LenP2D= 20511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.83D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.566867899271 -522.661023132493 -0.094155233222 -522.910576436705 -0.249553304212 -522.913863844051 -0.003287407346 -522.917614287261 -0.003750443210 -522.917701690765 -0.000087403504 -522.917710723048 -0.000009032283 -522.917722487063 -0.000011764015 -522.917722598382 -0.000000111320 -522.917722739640 -0.000000141258 -522.917722771485 -0.000000031845 -522.917722773883 -0.000000002398 -522.917722773927 -0.000000000043 -522.917722773935 -0.000000000008 -522.917722774 14 5.204581354896e+02 -2.740544468714e+03 9.353918622984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76516715e-02 1.69939295e-01 3.87865089e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004389092 0.005458182 -0.026555079 0.000085387 -0.009121069 -0.017442510 -0.006570904 0.003475668 0.012250653 -0.002249153 -0.003459870 -0.005796785 -0.002012117 -0.008235562 -0.002290586 0.005840144 0.004640108 -0.005551042 0.005488651 -0.002126290 0.007180331 0.007072970 -0.001318070 -0.001014340 -0.001033471 -0.003472824 0.011611511 0.001252334 0.000076284 -0.005882822 0.010920741 -0.006601327 0.007047833 0.007367725 0.002415292 0.005901837 -0.000491118 0.005681927 0.004169873 -0.000281388 0.001469795 0.004310192 -0.001447982 -0.000231966 -0.001601792 -0.001376216 0.000246181 -0.001709544 0.000112543 0.004324352 -0.000555746 0.000953846 0.000798567 -0.001063104 -0.000593472 -0.002045677 0.000022841 -0.000801301 -0.000769414 -0.001873460 0.001108114 -0.000481251 0.001132447 0.001562869 -0.000448794 -0.000451192 -0.001375583 0.001722754 0.001094051 0.002287994 0.003966532 0.004234557 -0.000234702 0.001548785 0.005607872 -0.002532625 0.001984394 0.000278507 -0.009380993 0.002364023 0.002877084 0.002049158 0.000694073 0.002704161 0.000495331 -0.002336766 -0.005833257 0.002313326 0.004488318 -0.004190340 -0.007834529 -0.002314154 0.000902087 0.002607906 -0.000556536 0.006374238 -0.017692579 -0.001835665 0.004111527 0.026555079 0.005544340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.923201173010 -522.923227690741 -0.000026517732 -522.923226869311 0.000000821431 -522.923228099587 -0.000001230276 -522.923228111681 -0.000000012094 -522.923228113996 -0.000000002315 -522.923228114084 -0.000000000088 -522.923228114088 -0.000000000004 -522.923228114 8 5.201143183521e+02 -2.730440043892e+03 9.305311170406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 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 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 -18.745226 -13.971382 -9.948741 -9.917286 -9.906567 -9.886161 -9.886058 -9.885182 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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 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85943 0.94477 0.92918 0.99454 1.33714 1.09708 0.22729 0.54028 0.40609 1.15933 0.83097 0.82564 0.79423 0.94410 1.08964 1.01496 0.17738 0.25651 0.23907 1.17440 0.81413 0.73182 0.54410 0.79525 0.89239 0.88588 -0.00585 0.16014 0.06476 1.17432 0.81420 0.72375 0.62296 0.86843 0.88088 0.90397 0.07797 0.15534 0.18404 1.17430 0.81418 0.72301 0.63123 0.87326 0.90824 0.87417 0.09857 0.19569 0.14882 1.17431 0.81425 0.72235 0.63123 0.86368 0.90912 0.87922 0.08586 0.18433 0.12956 1.17431 0.81426 0.72289 0.62401 0.86253 0.88741 0.90203 0.08696 0.16397 0.15347 1.17431 0.81428 0.72365 0.62296 0.89322 0.89299 0.86489 0.15003 0.16040 0.08810 1.17433 0.81417 0.73179 0.64202 0.83942 0.95004 0.84279 0.03783 0.28227 0.11316 1.17456 0.81392 0.75012 0.44620 0.83973 0.88376 0.74964 0.06592 0.00033 -0.00017 1.17425 0.81430 0.72614 0.68995 0.91579 0.86947 0.92762 0.21766 0.14445 0.24351 1.17426 0.81429 0.72638 0.68806 0.91007 0.89719 0.90292 0.23751 0.19062 0.19390 0.51768 0.27886 0.51220 0.31018 0.51635 0.26775 0.51334 0.26843 0.51268 0.31074 0.51466 0.28819 0.51294 0.29718 0.51329 0.29452 0.51514 0.28789 0.51519 0.28652 0.51331 0.29980 0.50721 0.25345 0.51492 0.26273 0.51298 0.26843 0.51094 0.29320 0.50506 0.25037 0.50906 0.26643 0.50933 0.26104 0.51032 0.28371 0.50891 0.26936 0.49052 0.18000 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.468190 -0.331847 -0.057034 -0.405866 -0.441470 -0.393912 -0.391846 -0.384835 -0.427806 0.275979 -0.723143 -0.735213 0.203457 0.177619 0.215899 0.218226 0.176579 0.197156 0.189885 0.192190 0.196965 0.198299 0.186885 0.239343 0.222352 0.218584 0.195866 0.244568 0.224507 0.229633 0.205968 0.221725 0.329478 0.00000 8.22889865e-02 6.16002007e-02 4.80724284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2092 0.1566 1.2219 1.2495 -69.3491 -75.9506 -80.9165 0.9226 -3.7909 2.9686 6.0563 -0.5452 -5.5111 0.9226 -3.7909 2.9686 -54.2810 -17.0387 16.8988 4.9905 -10.3806 9.5678 14.8394 -8.7473 3.4732 -4.5431 -3191.1483 -393.0282 -536.6518 96.8030 -79.4448 95.5178 61.0014 -120.7439 61.1667 -673.3821 -711.8831 -151.7852 32.1694 -34.8730 43.3949 0 -522.9232281 7.408E-9 2.243E-5 4.5027327,-0.4053674,-4.0973653,0.6858964,-2.8184625,2.2070901 C01 [X(C10H21N1O1)] 0.082289 0.0616002 0.4807243 @ 0.000109095 -0.000010626 0.000046735 -0.000030285 -0.000027685 0.000003824 0.000036584 -0.000020089 0.000009355 -0.000011118 -0.000019483 -0.000014759 0.000020521 -0.000030261 0.000008442 0.000020534 0.000013519 -0.000013499 -0.000000979 0.000020708 0.000003828 -0.000002680 -0.000020034 0.000010196 0.000042096 0.000014945 -0.000041169 -0.000107339 0.000000059 -0.000071145 0.000006675 -0.000010790 -0.000005659 -0.000003160 0.000008533 0.000000542 -0.000014144 0.000012876 0.000001832 -0.000000886 0.000008118 0.000018760 -0.000005544 -0.000001767 -0.000000165 -0.000003559 0.000007952 -0.000009786 -0.000003339 0.000002464 -0.000003595 -0.000004125 0.000003064 0.000005187 -0.000001479 -0.000002276 0.000003276 -0.000002697 -0.000002755 -0.000004599 -0.000000298 -0.000002419 -0.000001787 -0.000001024 -0.000001339 -0.000003272 -0.000008884 -0.000001341 0.000001576 0.000010128 0.000042215 -0.000003939 0.000007682 0.000000880 0.000011466 -0.000009870 0.000005337 0.000018719 -0.000005651 -0.000014750 0.000007542 0.000010053 0.000022939 0.000003700 -0.000012047 -0.000004086 -0.000011388 0.000005734 0.000010590 0.000002929 -0.000008235 0.000002623 0.000006092 0.000007158 -0.000011292 -0.000004027 -0.000038917 0.000004170 0.000024788 150.11309999999997 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,3,10,2,1/E:(1,2)(4,5)(6,7)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000276969 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,3,10,2,1/E:(1,2)(4,5)(6,7)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4707.inp" -scrdir="/scratch/" chk=000276969-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276969 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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| 0.000368 0.000103 0.075941 0.030157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.298373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.8713636715 162 372 162 48 48 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,3,10,2,1/E:(1,2)(4,5)(6,7)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.726023 0.000000 4.875538 1.485184 0.000000 5.407896 2.559333 1.557387 0.000000 6.147600 2.472332 1.546167 2.546039 0.000000 6.803165 3.915829 2.572028 1.548448 2.984563 0.000000 7.408422 3.858789 2.564749 2.978740 1.547593 2.550615 0.000000 7.763359 4.386698 3.007406 2.553203 2.559922 1.546971 1.547706 0.000000 2.373644 1.478317 2.524035 3.150939 3.843358 4.574188 5.078212 5.415096 0.000000 1.491059 2.513041 3.835237 4.665866 4.911257 6.088804 6.281011 6.815246 1.550657 0.000000 2.487640 3.073413 4.199757 5.371364 5.039383 6.614177 6.350951 7.173623 2.551612 1.540400 0.000000 2.477036 3.010685 4.490904 5.264193 5.288402 6.767973 6.786224 7.316969 2.558115 1.543928 2.548843 0.000000 4.864564 2.095994 1.111358 2.172749 2.164575 2.809760 2.807906 3.375534 2.718693 3.951401 4.033949 4.917347 0.000000 5.691875 2.794847 2.180283 1.111787 2.812838 2.185236 3.378927 2.826091 3.492592 4.905810 5.786828 5.185677 3.084952 0.000000 4.839060 2.815984 2.196274 1.107482 3.507619 2.194673 3.988342 3.516089 2.844335 4.386541 5.237886 5.141969 2.507499 1.783275 0.000000 6.155603 2.670933 2.172998 3.500796 1.106070 3.987464 2.200429 3.524195 4.034887 4.812911 4.629814 5.177917 2.482742 3.815718 4.341866 0.000000 6.419691 2.713929 2.176213 2.821383 1.112193 3.397056 2.181462 2.839906 4.147597 5.146146 5.468146 5.209447 3.081929 2.631388 3.827323 1.782642 0.000000 7.360077 4.739823 3.531454 2.192323 3.992566 1.107483 3.514617 2.194148 5.243988 6.788437 7.467878 7.418733 3.818666 2.515562 2.529899 5.038075 4.228058 0.000000 6.828611 4.229411 2.846046 2.182066 3.392404 1.110331 2.829005 2.180394 4.721092 6.203646 6.558580 7.098999 2.629676 3.098502 2.511550 4.216056 4.075601 1.778687 0.000000 7.464190 4.182546 2.847078 3.397049 2.180382 2.831806 1.110012 2.179680 5.238500 6.408677 6.290636 7.125193 2.636468 4.068398 4.231372 2.508792 3.094393 3.841245 2.657692 0.000000 8.297237 4.656022 3.520171 3.982301 2.188239 3.513586 1.107396 2.193654 5.982455 7.079060 7.064894 7.443411 3.816238 4.201230 5.034400 2.541883 2.499965 4.360713 3.840613 1.778501 0.000000 8.738295 5.438470 4.012129 3.516053 3.519839 2.193159 2.192617 1.107422 6.417346 7.831912 8.121607 8.397671 4.198773 3.838847 4.361721 4.367232 3.849097 2.537674 2.504660 2.499703 2.537786 0.000000 8.041348 4.589701 3.417290 2.829463 2.841068 2.179426 2.180791 1.110103 5.690893 7.055167 7.555418 7.336172 4.061114 2.648548 3.836597 3.853754 2.669503 2.506072 3.092815 3.092511 2.503976 1.781168 0.000000 4.118068 1.030041 2.083052 2.831303 2.674263 4.233919 4.126735 4.552938 2.092809 2.889127 3.654674 2.845483 2.967153 2.646285 3.201148 2.956695 2.472982 4.950684 4.771275 4.679591 4.788930 5.652389 4.504001 0.000000 2.610861 2.106937 2.611440 3.203949 4.045556 4.404031 5.054193 5.381560 1.106141 2.162104 2.709885 3.495856 2.354796 3.851737 2.744502 4.225172 4.598150 5.096847 4.292309 4.991174 6.039832 6.278022 5.855021 2.971645 0.000000 2.472693 2.186737 3.046647 3.136124 4.419727 4.617071 5.570675 5.619064 1.113926 2.160445 3.482432 2.826933 3.403296 3.279476 2.591753 4.816509 4.558293 5.071587 4.885671 5.837418 6.503504 6.621098 5.774709 2.440819 1.782139 0.000000 2.854675 4.046759 5.251054 6.430291 5.986513 7.701557 7.338189 8.216318 3.522788 2.201382 1.107422 2.746698 5.122702 6.774431 6.292497 5.484671 6.338350 8.550589 7.663836 7.291801 7.983837 9.174527 8.555873 4.478472 3.756781 4.335716 0.000000 3.432146 2.698309 3.715772 5.082821 4.267985 6.234901 5.592912 6.575926 2.752220 2.174844 1.104178 2.870122 3.600918 5.483509 5.177403 3.703706 4.710117 7.175240 6.219803 5.556520 6.203302 7.512912 6.948665 3.264996 2.977053 3.803287 1.797159 0.000000 2.658523 3.517709 4.360936 5.471255 5.324870 6.576615 6.460827 7.250036 2.828849 2.181355 1.104876 3.500764 3.922795 6.068218 5.226696 4.949766 5.930997 7.425916 6.341074 6.224741 7.249579 8.115446 7.773052 4.296763 2.532659 3.753022 1.795474 1.793794 0.000000 2.709228 3.315112 4.715144 5.174781 5.593203 6.720143 7.046059 7.358683 2.776399 2.189394 3.508600 1.105173 5.275671 4.931367 4.965920 5.682764 5.381374 7.226274 7.158729 7.485586 7.734631 8.450425 7.268088 2.951922 3.791261 2.596026 3.775931 3.861268 4.342498 0.000000 2.760997 4.045889 5.525654 6.356369 6.268553 7.851318 7.780174 8.385273 3.522138 2.195937 2.806639 1.107015 5.870614 6.292212 6.202201 6.041515 6.198413 8.513976 8.140191 8.076928 8.397912 9.461019 8.413238 3.910809 4.336581 3.798236 2.548709 3.272281 3.771747 1.790012 0.000000 3.444949 2.735590 4.181993 5.109836 4.676849 6.552231 6.218167 6.873700 2.862085 2.195960 2.807332 1.105266 4.726132 4.956771 5.223553 4.472954 4.491961 7.274822 6.956591 6.637322 6.750647 7.959680 6.830295 2.380744 3.839264 3.298263 3.055918 2.688632 3.849259 1.801897 1.783588 0.000000 0.991349 4.496536 5.722017 6.354580 6.906707 7.753981 8.216245 8.661859 3.254775 2.032386 2.637151 2.689115 5.687717 6.614642 5.821994 6.802043 7.161968 8.337885 7.764348 8.253183 9.061223 9.644291 8.933135 4.836775 3.496005 3.420299 2.599864 3.681550 2.857451 3.041280 2.556189 3.698916 0.000000 C10H21NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,3,10,2,1/E:(1,2)(4,5)(6,7)/rA:33ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s1s9;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1126550 0.3709088 0.3485425 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= 6555 NPrTT= 32193 LenC2= 6120 LenP2D= 20511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.83D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -522.584959414714 -522.674846964299 -0.089887549585 -522.914799191318 -0.239952227020 -522.918166755819 -0.003367564500 -522.922791090862 -0.004624335043 -522.922881635179 -0.000090544317 -522.922891285800 -0.000009650621 -522.923308333198 -0.000417047398 -522.923308876706 -0.000000543508 -522.923309037207 -0.000000160501 -522.923309179888 -0.000000142681 -522.923309183013 -0.000000003125 -522.923309183215 -0.000000000202 -522.923309183251 -0.000000000035 -522.923309183251 0.000000000000 -522.923309183 15 5.201139652010e+02 -2.730439584476e+03 9.305309464201e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 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= 13203 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341028. 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= 13203 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= 5.47D-15 1.00D-09 XBig12= 1.04D+02 1.79D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 6.93D+00 4.26D-01. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 1.06D-02 1.00D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 1.54D-06 1.02D-04. 39 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 3.93D-11 6.80D-07. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 2.05D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.277 -0.180 108.822 -0.698 -0.383 100.996 188.543 -3.066 175.787 0.628 -3.823 172.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402.200S 2018-03-21T02:23:38.000+01:00 -18.74521 -13.97140 -9.94874 -9.91730 -9.90657 -9.88617 -9.88607 -9.88519 -9.88299 -9.88177 -9.88061 -9.87346 -0.91245 -0.81551 -0.73698 -0.69881 -0.66111 -0.64805 -0.61556 -0.59488 -0.54016 -0.53154 -0.50084 -0.48806 -0.43406 -0.42960 -0.40130 -0.39627 -0.38771 -0.38161 -0.37904 -0.36441 -0.35238 -0.34415 -0.33528 -0.32790 -0.32428 -0.31197 -0.29506 -0.29495 -0.29175 -0.29089 -0.27119 -0.26411 -0.26213 -0.25325 -0.20806 -0.16046 0.05277 0.06586 0.09387 0.09748 0.10474 0.11300 0.11480 0.12163 0.12438 0.12920 0.13414 0.14208 0.14690 0.16019 0.16318 0.16593 0.17499 0.18232 0.18942 0.19047 0.19618 0.20134 0.20306 0.20454 0.20987 0.21526 0.21850 0.22427 0.22663 0.23668 0.24022 0.25952 0.27029 0.28911 0.29603 0.30297 0.30898 0.31253 0.31666 0.32308 0.33186 0.34916 0.35414 0.37408 0.37819 0.38401 0.39223 0.40523 0.42817 0.43763 0.44433 0.45495 0.47716 0.48005 0.48924 0.50003 0.51407 0.52016 0.53645 0.57651 0.62740 0.64666 0.69431 0.70128 0.73290 0.76955 0.79218 0.80348 0.82663 0.86380 0.88710 0.91571 0.94396 0.95400 0.96619 0.97131 0.98252 1.00777 1.01918 1.03209 1.05610 1.07323 1.09211 1.11133 1.11712 1.12762 1.13868 1.14726 1.15728 1.17256 1.19338 1.19760 1.20652 1.23547 1.26061 1.28165 1.30080 1.37175 1.42311 1.45676 1.64344 1.72104 22.46503 22.50766 22.59707 22.60777 22.63372 22.64419 22.66013 22.67331 22.67975 22.69597 31.56058 41.53797 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.468164 -0.331866 -0.057203 -0.405742 -0.441540 -0.393959 -0.391624 -0.384955 -0.427553 0.275629 -0.723087 -0.735043 0.203469 0.177591 0.215900 0.218235 0.176604 0.197145 0.189901 0.192158 0.196941 0.198322 0.186927 0.239339 0.222323 0.218581 0.195870 0.244571 0.224501 0.229602 0.205956 0.221705 0.329467 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 -0.138697 -0.092527 0.146266 -0.012250 -0.046701 -0.006914 -0.002525 0.000294 0.013351 0.275629 -0.058145 -0.077780 0.00000 1.14629673e-01 -3.86782402e-01 2.80950166e-01 1.42276888e+02 -1.80160674e-01 1.08821805e+02 -6.97638133e-01 -3.83428986e-01 1.00995502e+02 -10.3973 -6.9350 -0.0008 -0.0007 -0.0005 11.3905 32.5564 44.8108 76.4915 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 29.9373 44.2249 76.1129 117.1467 184.4695 200.5014 217.2032 226.4244 250.6329 273.8283 280.8422 319.4745 325.5655 350.6649 415.3891 416.4035 434.3979 445.2161 481.1986 482.4335 571.8286 669.5376 741.4392 778.3854 789.6348 842.3513 868.7914 875.7262 890.7251 902.0968 917.1576 930.9681 959.7585 974.7829 1001.7091 1043.1598 1049.5865 1053.6348 1071.3656 1093.0512 1112.3576 1120.3663 1145.1935 1177.3474 1183.3016 1195.4231 1248.7627 1252.2057 1255.2710 1285.7167 1303.6988 1309.7520 1327.3695 1331.3253 1334.2603 1337.9616 1340.2800 1350.0249 1366.1728 1367.1093 1386.0877 1447.9931 1454.0090 1457.9856 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