Gaussian 09 GINC-KIMIK2067 CBGUSER 000277616 EM64L-G09RevD.01 20-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 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,8,6,7,4,5,9,11,3,2,1/E:(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9503.inp" -scrdir="/scratch/" chk=000277616.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 000277616 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 10 11 11 12 12 12 13 13 13 11 36 3 9 10 4 5 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 11 25 26 12 27 28 13 29 30 31 32 33 34 35 1.4403 0.9723 1.5096 1.4972 1.4942 1.5464 1.5488 1.1201 1.5344 1.1076 1.1055 1.5327 1.1076 1.1074 1.5344 1.1062 1.1069 1.5346 1.1068 1.1061 1.1054 1.1071 1.5484 1.1126 1.111 1.5314 1.1143 1.1127 1.5223 1.1147 1.0952 1.0965 1.0954 1.1002 1.0935 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 11 3 3 9 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 2 2 2 11 11 25 2 2 2 12 12 27 1 1 1 9 9 13 10 10 10 30 30 31 11 11 11 33 33 34 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 13 13 13 13 13 13 36 9 10 10 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 13 29 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.6292 112.3448 114.135 110.6337 110.3176 108.6205 111.1253 108.9844 108.7775 108.9782 110.8385 109.4257 110.7655 110.1386 109.4337 106.1329 110.99 110.3024 109.2917 109.9657 110.3064 105.8583 111.52 109.6042 109.8798 109.8832 109.7861 106.0181 111.2226 109.9877 109.7375 109.8162 109.9157 106.029 110.9382 110.0871 109.7231 110.1047 109.7207 106.1538 107.9021 113.3461 111.2208 108.6967 109.9488 105.6853 116.3217 107.3052 107.5332 109.5038 109.9726 105.6486 107.6569 110.7003 101.7411 113.1263 111.3193 111.6392 112.0213 111.6553 110.9261 107.3849 107.4115 107.1951 109.9557 112.7795 111.0997 107.2266 107.8544 107.7232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 36 36 36 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 9 9 9 29 29 29 1 1 1 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 13 29 4 5 14 4 5 14 11 25 26 11 25 26 12 27 28 12 27 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 1 13 29 1 13 29 1 13 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 74.3403 -49.7781 -168.5401 178.9667 -61.6396 58.2335 51.9774 171.3711 -68.7558 141.2856 -98.2943 20.6184 -89.8733 30.5468 149.4595 58.8273 -178.1971 -64.9483 -69.0422 53.9334 167.1822 176.9861 55.3272 -61.3414 57.8133 -63.8456 179.4858 -60.8861 177.4551 60.7864 -178.3495 59.5171 -56.4714 -58.1247 179.7419 63.7533 60.4489 -61.6845 -177.673 -57.0074 -178.9133 64.9654 64.2322 -57.6737 -173.795 -179.458 58.636 -57.4852 57.2976 -64.5879 179.1381 179.6268 57.7413 -58.5327 -63.9862 174.1283 57.8544 54.9402 177.0674 -66.4581 176.6848 -61.188 55.2865 -67.0867 55.0405 171.515 -54.9888 -177.1057 66.4108 66.9962 -55.1207 -171.6041 -176.7257 61.1574 -55.326 160.878 -76.485 50.1786 37.5818 160.2188 -73.1176 -77.6617 44.9753 171.6389 -62.7938 57.6949 177.1907 175.3835 -64.1278 55.3681 59.7132 -179.7981 -60.3023 -177.0047 63.3783 -57.6819 62.067 -57.55 -178.6102 -64.427 175.956 54.8958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7360 LenP2D= 24527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.40D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00269 0.00396 0.00447 0.00474 0.00500 0.00582 0.00692 0.00894 0.01255 0.01717 0.01804 0.01945 0.03634 0.03830 0.03867 0.04081 0.04277 0.04415 0.04623 0.04737 0.04804 0.04901 0.05091 0.05186 0.05364 0.05377 0.05436 0.05471 0.05591 0.05604 0.05646 0.05859 0.06034 0.06671 0.07739 0.07938 0.08030 0.08147 0.08212 0.08232 0.08433 0.08872 0.09374 0.09873 0.12016 0.12132 0.12944 0.13386 0.14226 0.14389 0.15804 0.15917 0.16002 0.16018 0.16035 0.16073 0.16327 0.17057 0.17589 0.20201 0.21075 0.21574 0.22145 0.22772 0.25114 0.27015 0.27594 0.27677 0.27944 0.28629 0.28830 0.29285 0.29396 0.30037 0.31371 0.31783 0.32013 0.32181 0.32380 0.32514 0.32754 0.32849 0.32861 0.32894 0.32923 0.32931 0.32980 0.33015 0.33038 0.33056 0.33195 0.33555 0.33807 0.33927 0.34110 0.34214 0.34309 0.34358 0.36189 0.40542 0.51794 RFO step: Lambda=-1.64723308D-07. 1 2 3 0.00146274 0.00000104 0.00000000 0.00000085 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A65 A66 A67 A68 A69 A70 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 D97 D98 D99 D100 D101 D102 2.80327 1.87414 2.83218 2.80688 2.81251 2.93123 2.93726 2.12250 2.92595 2.09682 2.08873 2.92325 2.09003 2.09542 2.92014 2.09264 2.09778 2.92009 2.09796 2.09260 2.09267 2.09688 2.93268 2.10337 2.09108 2.93929 2.09155 2.08683 2.89940 2.08681 2.08843 2.08834 2.09040 2.08619 2.09609 2.08607 1.88882 2.01122 2.03647 1.94810 1.95545 1.93068 1.93570 1.88925 1.87174 1.87810 1.94966 1.89210 1.93601 1.91660 1.89713 1.87072 1.95833 1.93601 1.87875 1.90628 1.91903 1.86288 1.95451 1.91005 1.90485 1.92640 1.90414 1.86144 1.94137 1.91045 1.91422 1.90659 1.92729 1.86217 1.92776 1.92577 1.90742 1.92865 1.90640 1.86665 1.97051 1.96084 1.91628 1.86713 1.88965 1.85431 2.03588 1.86876 1.90003 1.89490 1.90908 1.84562 1.90869 1.94735 1.79479 1.98021 1.90754 1.91599 1.94968 1.94907 1.91998 1.88287 1.88177 1.87765 1.91488 1.93609 1.93134 1.88270 1.90630 1.89157 1.26869 -0.93646 -2.98896 3.04242 -1.13104 0.95151 0.70646 2.81619 -1.38444 2.40974 -1.75999 0.29942 -1.49782 0.61563 2.67505 1.09707 -3.06044 -1.07275 -1.26659 0.85908 2.84677 3.12339 1.00925 -1.04025 0.98986 -1.12427 3.10941 -1.03187 3.13717 1.08767 3.13351 0.99610 -1.03601 -1.00107 -3.13848 1.11260 1.01653 -1.12089 3.13019 -0.99125 -3.13322 1.11895 1.10860 -1.03337 -3.06439 -3.13314 1.00807 -1.02294 0.99954 -1.10902 3.13669 -3.12946 1.04516 -0.99232 -1.09078 3.08384 1.04636 0.94787 3.08546 -1.14989 3.08053 -1.06506 0.98277 -1.16274 0.97485 3.02268 -0.94625 -3.08215 1.15212 1.16458 -0.97132 -3.02024 -3.07583 1.07145 -0.97747 2.94026 -1.15665 0.98782 0.77441 2.96068 -1.17803 -1.21752 0.96875 3.11322 -1.08765 1.02278 3.10638 3.08363 -1.08912 0.99448 1.07754 -3.09521 -1.01161 -3.11772 1.08710 -1.01304 1.00007 -1.07830 3.10474 -1.13974 3.06508 0.96494 -0.00016 0.00003 0.00007 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00006 0.00007 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00002 0.00023 0.00001 0.00016 -0.00011 -0.00004 0.00000 -0.00003 0.00007 0.00015 -0.00010 -0.00001 -0.00011 0.00000 -0.00284 -0.00277 -0.00289 -0.00062 -0.00050 -0.00068 -0.00156 -0.00145 -0.00162 0.00006 -0.00007 -0.00008 0.00110 0.00097 0.00096 0.00163 0.00166 0.00158 0.00086 0.00089 0.00081 -0.00023 -0.00016 -0.00028 -0.00014 -0.00007 -0.00020 -0.00025 -0.00018 -0.00031 -0.00019 -0.00028 -0.00010 0.00006 -0.00003 0.00015 0.00011 0.00001 0.00020 -0.00001 0.00009 0.00007 0.00003 0.00012 0.00011 0.00002 0.00011 0.00009 -0.00007 -0.00013 -0.00022 -0.00010 -0.00016 -0.00025 -0.00012 -0.00018 -0.00027 0.00020 0.00016 0.00016 0.00019 0.00015 0.00015 0.00018 0.00014 0.00014 -0.00009 -0.00003 -0.00003 0.00000 0.00006 0.00006 -0.00004 0.00002 0.00002 -0.00121 -0.00141 -0.00106 -0.00102 -0.00123 -0.00087 -0.00117 -0.00137 -0.00102 0.00096 0.00103 0.00102 0.00088 0.00095 0.00094 0.00100 0.00107 0.00106 0.00143 0.00130 0.00127 0.00155 0.00142 0.00139 0.00131 0.00118 0.00115 -0.00042 0.00001 0.00025 -0.00007 -0.00005 -0.00007 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00017 0.00000 0.00001 -0.00011 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00002 0.00003 0.00010 0.00001 0.00004 -0.00003 0.00008 0.00001 0.00000 0.00009 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 0.00001 -0.00021 -0.00009 0.00056 0.00029 0.00032 -0.00028 -0.00014 0.00007 -0.00004 0.00007 -0.00010 0.00011 0.00004 -0.00007 -0.00002 0.00004 0.00010 -0.00013 -0.00002 0.00009 0.00004 -0.00008 -0.00001 0.00005 -0.00002 -0.00010 0.00007 0.00001 -0.00014 0.00010 0.00009 0.00006 -0.00010 -0.00001 0.00004 -0.00007 0.00004 -0.00002 0.00000 0.00002 -0.00016 -0.00006 0.00000 0.00007 0.00016 0.00001 0.00015 0.00005 -0.00007 -0.00006 -0.00004 -0.00005 -0.00006 -0.00018 -0.00016 0.00005 0.00007 0.00026 0.00002 0.00015 -0.00010 -0.00004 0.00000 -0.00003 0.00006 0.00016 -0.00011 -0.00002 -0.00009 -0.00001 -0.00284 -0.00273 -0.00286 -0.00058 -0.00046 -0.00065 -0.00157 -0.00146 -0.00164 -0.00018 -0.00025 -0.00028 0.00090 0.00083 0.00080 0.00146 0.00152 0.00146 0.00067 0.00074 0.00067 -0.00024 -0.00016 -0.00030 -0.00014 -0.00007 -0.00020 -0.00024 -0.00017 -0.00030 -0.00020 -0.00029 -0.00011 0.00006 -0.00003 0.00015 0.00009 0.00000 0.00018 -0.00002 0.00008 0.00005 0.00001 0.00011 0.00009 0.00001 0.00010 0.00008 -0.00005 -0.00010 -0.00020 -0.00008 -0.00014 -0.00023 -0.00011 -0.00016 -0.00026 0.00023 0.00018 0.00018 0.00021 0.00016 0.00017 0.00021 0.00016 0.00016 -0.00012 -0.00004 -0.00005 -0.00004 0.00004 0.00003 -0.00007 0.00001 0.00000 -0.00120 -0.00145 -0.00102 -0.00107 -0.00132 -0.00089 -0.00119 -0.00144 -0.00101 0.00101 0.00108 0.00106 0.00088 0.00095 0.00094 0.00099 0.00106 0.00105 0.00134 0.00122 0.00120 0.00153 0.00141 0.00138 0.00120 0.00108 0.00106 2.80286 1.87415 2.83244 2.80681 2.81246 2.93116 2.93726 2.12246 2.92592 2.09682 2.08869 2.92307 2.09002 2.09543 2.92003 2.09264 2.09778 2.92003 2.09795 2.09260 2.09265 2.09690 2.93279 2.10338 2.09112 2.93925 2.09163 2.08683 2.89941 2.08690 2.08841 2.08830 2.09039 2.08615 2.09607 2.08607 1.88861 2.01113 2.03703 1.94839 1.95577 1.93040 1.93556 1.88932 1.87170 1.87817 1.94956 1.89221 1.93605 1.91653 1.89711 1.87075 1.95843 1.93589 1.87872 1.90637 1.91907 1.86280 1.95450 1.91010 1.90483 1.92630 1.90421 1.86144 1.94124 1.91055 1.91431 1.90665 1.92719 1.86216 1.92780 1.92570 1.90745 1.92863 1.90640 1.86667 1.97034 1.96078 1.91629 1.86720 1.88981 1.85432 2.03603 1.86882 1.89996 1.89484 1.90904 1.84557 1.90863 1.94717 1.79463 1.98027 1.90761 1.91625 1.94970 1.94922 1.91988 1.88283 1.88177 1.87762 1.91494 1.93625 1.93124 1.88269 1.90621 1.89156 1.26585 -0.93920 -2.99182 3.04184 -1.13151 0.95087 0.70489 2.81473 -1.38609 2.40956 -1.76025 0.29914 -1.49692 0.61646 2.67585 1.09853 -3.05892 -1.07129 -1.26592 0.85982 2.84745 3.12316 1.00909 -1.04055 0.98972 -1.12434 3.10921 -1.03211 3.13701 1.08737 3.13331 0.99580 -1.03612 -1.00101 -3.13851 1.11275 1.01662 -1.12089 3.13037 -0.99127 -3.13315 1.11900 1.10861 -1.03327 -3.06430 -3.13314 1.00817 -1.02286 0.99949 -1.10913 3.13649 -3.12954 1.04502 -0.99255 -1.09089 3.08368 1.04611 0.94809 3.08563 -1.14971 3.08075 -1.06490 0.98294 -1.16254 0.97501 3.02284 -0.94637 -3.08219 1.15207 1.16454 -0.97128 -3.02021 -3.07591 1.07145 -0.97747 2.93906 -1.15810 0.98680 0.77334 2.95936 -1.17893 -1.21871 0.96731 3.11221 -1.08665 1.02386 3.10745 3.08451 -1.08817 0.99541 1.07854 -3.09414 -1.01056 -3.11638 1.08832 -1.01184 1.00159 -1.07689 3.10613 -1.13854 3.06616 0.96600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000019 0.006145 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.006462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 10 11 11 12 12 12 13 13 13 11 36 3 9 10 4 5 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 11 25 26 12 27 28 13 29 30 31 32 33 34 35 1.4834 0.9918 1.4987 1.4853 1.4883 1.5511 1.5543 1.1232 1.5483 1.1096 1.1053 1.5469 1.106 1.1088 1.5453 1.1074 1.1101 1.5452 1.1102 1.1074 1.1074 1.1096 1.5519 1.1131 1.1066 1.5554 1.1068 1.1043 1.5343 1.1043 1.1051 1.1051 1.1062 1.104 1.1092 1.1039 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 11 3 3 9 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 2 2 2 11 11 25 2 2 2 12 12 27 1 1 1 9 9 13 10 10 10 30 30 31 11 11 11 33 33 34 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 13 13 13 13 13 13 36 9 10 10 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 13 29 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 108.2216 115.2342 116.6809 111.6177 112.0389 110.6199 110.9072 108.2459 107.2429 107.6072 111.7071 108.4092 110.9253 109.8131 108.6975 107.1842 112.2041 110.9255 107.6443 109.2219 109.9523 106.7352 111.9852 109.4378 109.1396 110.3743 109.0991 106.6525 111.2324 109.4607 109.6769 109.2396 110.4254 106.6943 110.4527 110.3387 109.2869 110.5037 109.229 106.9513 112.9017 112.3478 109.795 106.9785 108.269 106.2441 116.6474 107.0722 108.8637 108.57 109.3824 105.746 109.3597 111.5751 102.8338 113.4577 109.2938 109.7783 111.7083 111.6736 110.0069 107.8804 107.8175 107.5816 109.7146 110.9297 110.6577 107.8708 109.2227 108.3791 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 36 36 36 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 9 9 9 29 29 1 1 1 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 13 29 4 5 14 4 5 14 11 25 26 11 25 26 12 27 28 12 27 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 1 13 29 1 13 29 1 13 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 72.6904 -53.6555 -171.2546 174.3176 -64.8039 54.5177 40.4772 161.3557 -79.3227 138.0678 -100.8403 17.1555 -85.8187 35.2733 153.269 62.8574 -175.3504 -61.4639 -72.5705 49.2217 163.1082 178.9571 57.826 -59.6019 56.7149 -64.4162 178.156 -59.1221 179.7468 62.319 179.5369 57.0721 -59.359 -57.3569 -179.8218 63.7471 58.2427 -64.2222 179.3467 -56.7945 -179.5204 64.1111 63.518 -59.2079 -175.5764 -179.5159 57.7581 -58.6104 57.2695 -63.5424 179.7189 -179.305 59.8831 -56.8555 -62.4973 176.6908 59.9522 54.3087 176.7838 -65.884 176.5015 -61.0234 56.3088 -66.6203 55.8548 173.187 -54.216 -176.5944 66.0115 66.7257 -55.6527 -173.0468 -176.2322 61.3894 -56.0048 168.4647 -66.2714 56.5979 44.3704 169.6343 -67.4964 -69.7588 55.5052 178.3745 -62.3179 58.6011 177.9825 176.6788 -62.4022 56.9793 61.7387 -177.3423 -57.9609 -178.6322 62.2862 -58.0431 57.2997 -61.782 177.8887 -65.3022 175.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85956 0.94176 0.89065 1.14337 1.10591 1.21850 0.40858 0.30117 0.42825 1.15948 0.83075 0.82986 0.81819 0.89049 0.90978 1.18376 0.08229 0.06498 0.37739 1.17441 0.81409 0.73160 0.54752 0.79489 0.87563 0.90009 -0.03085 0.02021 0.13050 1.17427 0.81418 0.72202 0.63508 0.86389 0.90393 0.90117 0.07799 0.17927 0.19358 1.17428 0.81413 0.72317 0.63020 0.88384 0.86671 0.91433 0.09429 0.11508 0.20070 1.17428 0.81423 0.72203 0.62642 0.87862 0.87418 0.91150 0.12762 0.08818 0.19729 1.17427 0.81423 0.72155 0.62682 0.86042 0.90350 0.90153 0.06615 0.16259 0.18266 1.17428 0.81427 0.72416 0.61414 0.89779 0.86353 0.90174 0.14456 0.07072 0.18670 1.17435 0.81408 0.73223 0.64893 0.84912 0.90291 0.87734 0.05909 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-508.8075 -256.7323 62.6552 -9.4063 -12.6559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,8,6,7,4,5,9,11,3,2,1/E:(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.802181 0.000000 4.945642 1.498728 0.000000 6.288107 2.529206 1.551142 0.000000 5.116843 2.510555 1.554330 2.516292 0.000000 7.503050 3.900158 2.565156 1.548348 2.955039 0.000000 6.544334 3.892048 2.574138 2.972148 1.546916 2.538585 0.000000 7.621090 4.410427 3.026765 2.564504 2.551878 1.545272 1.545245 0.000000 2.476952 1.485336 2.520016 3.883679 3.071841 5.083418 4.490274 5.387078 0.000000 4.417389 1.488316 2.542524 2.912769 3.862497 4.408048 5.093958 5.299504 2.459709 0.000000 1.483427 2.531544 3.769396 4.989815 3.999876 6.275317 5.516053 6.429011 1.551910 3.259831 0.000000 5.098642 2.590531 3.193821 3.499741 4.693785 4.742180 5.688971 5.865303 3.187382 1.555403 4.265394 0.000000 2.495696 3.132831 4.061535 5.174761 3.761429 6.326640 5.227841 6.159448 2.580345 4.137519 1.534296 5.389847 0.000000 5.186025 2.170053 1.123179 2.168049 2.175693 2.769809 2.779773 3.347593 2.772088 2.990995 4.247254 3.094322 4.767419 0.000000 6.393745 2.748027 2.173548 1.109592 2.765646 2.189347 3.366071 2.841420 4.173042 3.094517 4.980479 4.047804 4.932756 3.083943 0.000000 6.564071 2.799248 2.202818 1.105308 3.494106 2.171714 3.980050 3.507978 4.166761 2.607602 5.314536 2.852080 5.747674 2.526008 1.782580 0.000000 4.442654 2.756021 2.206154 3.494316 1.105994 3.973255 2.177776 3.503938 2.735325 4.226399 3.554686 5.006710 3.305959 2.547806 3.776329 4.366468 0.000000 5.236023 2.724185 2.165711 2.748713 1.108847 3.333507 2.189324 2.819437 3.420502 4.002420 3.977902 5.118363 3.404925 3.082000 2.532197 3.766805 1.777367 0.000000 8.419511 4.704638 3.518538 2.182856 3.957112 1.107379 3.504135 2.192184 6.002205 4.975848 7.131130 5.280628 7.156532 3.777969 2.514320 2.485643 5.015981 4.150461 0.000000 7.684821 4.218879 2.835004 2.181010 3.378261 1.110099 2.825986 2.177786 5.235529 4.674782 6.591918 4.664309 6.825721 2.576695 3.099916 2.487951 4.227444 4.031155 1.778527 0.000000 6.703428 4.212211 2.845219 3.394076 2.183985 2.829007 1.110191 2.179656 4.632776 5.357520 5.836925 5.668320 5.768734 2.589820 4.059324 4.227596 2.508361 3.102953 3.843099 2.663813 0.000000 6.909648 4.690180 3.527749 3.973905 2.184665 3.504400 1.107356 2.192794 5.124175 5.992143 5.954305 6.693359 5.421575 3.789723 4.184940 5.024539 2.490647 2.523244 4.354249 3.841435 1.779066 0.000000 8.599902 5.457406 4.022118 3.523587 3.515347 2.191737 2.193820 1.107391 6.374929 6.317010 7.463789 6.747793 7.183678 4.150259 3.857728 4.343029 4.347625 3.841657 2.544388 2.493084 2.496583 2.549971 0.000000 7.796398 4.627489 3.455362 2.852495 2.837928 2.179867 2.179092 1.109619 5.684498 5.496784 6.511699 6.296673 6.036752 4.057116 2.680764 3.840046 3.825693 2.654122 2.499200 3.091076 3.091793 2.497128 1.781598 0.000000 2.563716 2.168490 3.148393 4.430593 3.959456 5.616042 5.249222 6.108828 1.113056 2.585466 2.157809 2.785450 3.500099 3.072120 4.872810 4.477563 3.622684 4.442644 6.513225 5.590817 5.204423 5.963062 7.044654 6.524091 0.000000 2.785675 2.131647 2.543543 4.075724 2.644110 5.005195 3.919718 5.061797 1.106554 3.372251 2.170149 3.953848 2.776303 2.608746 4.466850 4.548108 1.988565 3.199348 6.027061 5.075071 3.949812 4.436997 5.963303 5.452663 1.775505 0.000000 3.931587 2.099354 3.452295 3.930069 4.580317 5.454369 5.946205 6.247500 2.586414 1.106799 2.869466 2.177330 3.871513 3.939586 3.931137 3.667607 4.784669 4.582188 6.005384 5.767116 6.257329 6.755729 7.298369 6.349313 2.626490 3.661335 0.000000 5.342215 2.120694 2.808954 2.583716 4.083552 4.091135 5.183085 5.080303 3.388899 1.104302 4.060098 2.186053 4.664044 3.438710 2.508577 2.159772 4.679796 4.040040 4.443292 4.531200 5.582864 6.089278 6.091125 5.135350 3.665999 4.221190 1.762911 0.000000 2.036604 2.759043 4.197965 5.184210 4.679853 6.607994 6.218755 6.939323 2.181829 2.981926 1.104292 4.051418 2.172596 4.745698 5.069932 5.336766 4.431383 4.547050 7.350557 6.976770 6.591452 6.739158 8.012978 6.952341 2.529020 3.082879 2.258203 3.700725 0.000000 5.852676 2.912128 2.961119 3.030027 4.500412 4.016117 5.225605 5.260757 3.685061 2.216359 4.973735 1.105148 5.961553 2.641146 3.800543 2.278101 4.941417 5.054578 4.521761 3.775398 5.098357 6.293250 6.036104 5.815720 3.387900 4.219150 3.110113 2.560960 4.921370 0.000000 4.570639 2.884983 3.572923 4.243430 4.946346 5.406891 5.978635 6.397551 2.939155 2.215889 4.034178 1.105104 5.341112 3.263610 4.863323 3.752113 5.025564 5.488376 6.076332 5.204548 5.824876 6.932867 7.256486 6.912923 2.191482 3.635107 2.553636 3.115476 3.929222 1.786774 0.000000 5.782209 3.518633 4.194242 4.250855 5.705621 5.489056 6.689202 6.722802 4.128001 2.195513 4.997591 1.106194 6.154133 4.154569 4.678060 3.426247 6.066518 6.035811 5.860279 5.436315 6.700835 7.706072 7.590455 7.092328 3.664495 4.984000 2.493992 2.511651 4.571306 1.786941 1.784220 0.000000 3.444234 2.792921 3.593739 4.460178 3.278504 5.614802 4.728405 5.449177 2.807344 3.788648 2.171534 5.198330 1.103963 4.491847 4.048289 5.090135 3.138940 2.674707 6.353456 6.249275 5.426118 4.959472 6.503523 5.195950 3.841072 3.085211 3.663689 4.076614 2.541164 5.680577 5.373737 5.938403 0.000000 2.788852 3.562364 4.163240 5.408447 3.521038 6.353412 4.838126 5.970157 2.863422 4.797365 2.190954 5.926548 1.109206 4.749993 5.274709 6.109824 2.817101 3.290886 7.266536 6.787025 5.317781 4.865832 6.910686 5.914736 3.797637 2.607805 4.705089 5.366914 3.099898 6.364408 5.793044 6.803878 1.789026 0.000000 2.749297 4.109269 5.125873 6.155355 4.817008 7.341544 6.255689 7.150926 3.534405 4.925824 2.183503 6.208953 1.103899 5.854168 5.807551 6.690716 4.362554 4.350352 8.121418 7.888249 6.836798 6.369985 8.175664 6.933972 4.324704 3.799465 4.463237 5.401591 2.490451 6.878118 6.144786 6.867464 1.799943 1.794736 0.000000 0.991751 4.146978 5.057787 6.502939 4.984870 7.572508 6.305370 7.525534 2.745404 5.004146 2.025879 5.650100 2.624683 5.222179 6.662735 6.897347 4.144198 5.178634 8.553406 7.712523 6.406362 6.554272 8.442610 7.742727 2.936296 2.645031 4.682695 5.928700 2.865046 6.275244 5.083445 6.442062 3.644849 2.499912 2.948507 0.000000 1.1052288 0.4524651 0.3542781 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7338 LenP2D= 24420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.48D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.795837232461 -561.893205286594 -0.097368054132 -562.141828510995 -0.248623224401 -562.144497999604 -0.002669488608 -562.148464884349 -0.003966884745 -562.148546559655 -0.000081675307 -562.148557465161 -0.000010905506 -562.148697974888 -0.000140509727 -562.148698085380 -0.000000110492 -562.148698379375 -0.000000293996 -562.148698429190 -0.000000049815 -562.148698432405 -0.000000003215 -562.148698432523 -0.000000000118 -562.148698432536 -0.000000000013 -562.148698432548 -0.000000000012 -562.148698433 15 5.594609585966e+02 -3.089353782423e+03 1.076854847353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92747728e-01 2.84710195e-01 2.11535301e-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 34 35 36 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030220630 -0.009037837 0.007096986 0.006189676 0.003108646 0.014772647 -0.008870698 -0.001563183 -0.012669799 -0.001291116 -0.003380595 0.002963263 -0.001290766 0.000846624 0.003843730 0.006298162 -0.004048526 -0.002557998 0.001675914 0.008147220 -0.000040034 0.006479225 0.002420015 0.000307214 0.000735634 -0.006901982 -0.011804606 -0.002349399 -0.000142858 -0.014664830 0.004083526 -0.001632619 0.005784616 0.000153872 -0.001628373 0.004473889 0.004737127 -0.005909357 -0.012831539 0.001385415 0.001095101 -0.000173092 -0.001482335 0.002250145 -0.000288698 0.000954761 -0.000129390 0.001338591 0.003767529 0.000958313 -0.000497556 0.000660294 -0.002841832 -0.000756013 0.000778670 -0.000842708 -0.000532921 -0.000507363 0.000571771 0.002103212 0.000298202 -0.001442549 0.001842642 0.000044228 0.001367719 -0.000215545 0.001597020 0.000485402 0.000585237 -0.001470414 -0.000244985 -0.001527581 -0.001019959 -0.001424701 -0.002464638 -0.003041338 -0.003762323 -0.003477516 0.004012630 0.001212750 0.001687804 -0.004218650 0.001083806 0.003158826 0.008502462 0.005030978 0.001488561 0.006677995 0.000528258 0.001463442 -0.003506466 0.002021758 0.003883031 -0.001681008 -0.006531239 -0.001159308 0.002575998 -0.000854298 -0.001437157 0.001513186 0.006781554 0.007589959 -0.005131788 -0.000097488 -0.002757136 0.002960405 0.014506780 0.005472318 0.030220630 0.005489526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.155950760272 -562.155983776032 -0.000033015759 -562.155983748214 0.000000027818 -562.155983922404 -0.000000174190 -562.155983928961 -0.000000006557 -562.155983930664 -0.000000001702 -562.155983930688 -0.000000000025 -562.155983930689 -0.000000000001 -562.155983931 8 5.591223517414e+02 -3.072770706206e+03 1.068732050621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748079 -13.979888 -9.939217 -9.921134 -9.913220 -9.909155 -9.889000 -9.887967 -9.886898 -9.886611 -9.884174 -9.879546 -9.877650 -0.914126 -0.826929 -0.741906 -0.688250 -0.672388 -0.662792 -0.643523 -0.599611 -0.561571 -0.542057 -0.531428 -0.502440 -0.483751 -0.444349 -0.426028 -0.410199 -0.406072 -0.389673 -0.385453 -0.381297 -0.377733 -0.366491 -0.348264 -0.341895 -0.333096 -0.328248 -0.321722 -0.313817 -0.308329 -0.300398 -0.296364 -0.294477 -0.289107 -0.272666 -0.266622 -0.258681 -0.251773 -0.211580 -0.151757 0.047963 0.077259 0.087072 0.092563 0.094526 0.104229 0.106565 0.113475 0.118879 0.123739 0.126100 0.129293 0.139913 0.142240 0.145625 0.159324 0.164304 0.167826 0.172424 0.182777 0.187945 0.192456 0.195134 0.195385 0.199693 0.205338 0.209427 0.214295 0.217116 0.218712 0.232436 0.236721 0.242960 0.262747 0.265100 0.272092 0.278664 0.282866 0.294862 0.301471 0.306447 0.321122 0.325399 0.335514 0.338667 0.348626 0.367637 0.369642 0.383150 0.400518 0.407631 0.412984 0.418339 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2.648962 2.721909 2.786893 2.670415 2.679684 2.710117 2.715156 2.817368 2.679190 2.831588 3.113093 3.053962 2.964553 4.178277 4.446771 57.416025 57.416429 57.409225 57.405708 57.411916 57.400025 57.378885 57.369666 57.380708 57.383325 57.390141 80.069921 105.850599 5.591223517414D+02 PT1869.100S 2018-03-20T11:47:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.430030 -0.146977 0.041902 -0.465361 -0.416731 -0.414347 -0.413717 -0.391875 -0.353618 -0.388783 -0.084027 -0.699248 -0.716643 0.180515 0.213062 0.205044 0.180772 0.205536 0.199541 0.194586 0.194119 0.197897 0.198696 0.194001 0.216317 0.184329 0.205558 0.228579 0.216916 0.224685 0.222145 0.221364 0.242128 0.192966 0.235942 0.324757 0.00000 -9.90915 -9.88900 -9.88797 -9.88690 -9.88661 -9.88417 -9.87955 -9.87765 -0.91413 -0.82693 -0.74191 -0.68825 -0.67239 -0.66279 -0.64352 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1.09725 1.10823 1.12198 1.12823 1.13351 1.14256 1.15095 1.16816 1.17615 1.20623 1.21064 1.23092 1.25293 1.26401 1.28543 1.33395 1.34180 1.42070 1.46565 1.48595 1.63346 1.70251 22.46166 22.50757 22.54049 22.60192 22.61034 22.63087 22.64285 22.66699 22.67504 22.68213 22.71093 31.58138 41.50461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74808 -13.97989 -9.93922 -9.92113 -9.91322 -9.90915 -9.88900 -9.88797 -9.88690 -9.88661 -9.88417 -9.87955 -9.87765 -0.91413 -0.82693 -0.74191 -0.68825 -0.67239 -0.66279 -0.64352 -0.59961 -0.56157 -0.54206 -0.53143 -0.50244 -0.48375 -0.44435 -0.42603 -0.41020 -0.40607 -0.38967 -0.38545 -0.38130 -0.37773 -0.36649 -0.34826 -0.34190 -0.33310 -0.32825 -0.32172 -0.31382 -0.30833 -0.30040 -0.29636 -0.29448 -0.28911 -0.27267 -0.26662 -0.25868 -0.25177 -0.21158 -0.15176 0.04796 0.07726 0.08707 0.09256 0.09453 0.10423 0.10656 0.11348 0.11888 0.12374 0.12610 0.12929 0.13991 0.14224 0.14562 0.15932 0.16430 0.16783 0.17242 0.18278 0.18794 0.19246 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85946 0.94798 0.91103 1.13349 1.08011 1.21539 0.42595 0.28959 0.44084 1.15934 0.83094 0.81826 0.79005 0.89320 0.92215 1.20306 0.07562 0.07630 0.38270 1.17441 0.81412 0.73141 0.54300 0.79240 0.87351 0.90239 -0.03596 0.02134 0.13394 1.17428 0.81418 0.72148 0.64207 0.85876 0.90051 0.90216 0.07676 0.16941 0.19711 1.17430 0.81414 0.72391 0.62983 0.87871 0.86722 0.90995 0.10029 0.11344 0.19653 1.17430 0.81423 0.72165 0.63484 0.87248 0.87230 0.90815 0.12760 0.09251 0.19317 1.17430 0.81424 0.72151 0.63183 0.85369 0.89866 0.90146 0.06588 0.15779 0.18474 1.17430 0.81428 0.72379 0.61992 0.89422 0.85828 0.90075 0.14146 0.07097 0.18829 1.17434 0.81413 0.73254 0.63927 0.84691 0.90881 0.87692 0.05523 0.15512 0.15794 1.17434 0.81423 0.73307 0.63657 0.94354 0.78718 0.89324 0.18099 0.08286 0.14514 1.17451 0.81405 0.74944 0.51528 0.78138 0.90783 0.83155 0.07031 0.18045 0.05854 1.17425 0.81439 0.72541 0.67762 0.91716 0.90050 0.88700 0.23736 0.19903 0.15401 1.17425 0.81435 0.72739 0.67677 0.93181 0.88410 0.89739 0.22771 0.17462 0.18157 0.51427 0.31722 0.51147 0.28403 0.51799 0.27530 0.51826 0.29726 0.51148 0.29177 0.51497 0.28677 0.51330 0.29466 0.51323 0.29556 0.51487 0.28809 0.51524 0.28751 0.51336 0.29491 0.51381 0.26861 0.51732 0.29664 0.51755 0.27730 0.51905 0.24803 0.52037 0.26824 0.51258 0.26731 0.51136 0.26920 0.50894 0.27519 0.50575 0.25279 0.50961 0.30556 0.50964 0.25837 0.49152 0.18631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.436215 -0.151614 0.049432 -0.456726 -0.408315 -0.411237 -0.404092 -0.386261 -0.361221 -0.391156 -0.083333 -0.686740 -0.689955 0.168508 0.204501 0.206709 0.184482 0.196750 0.198260 0.192045 0.191206 0.197037 0.197248 0.191735 0.217580 0.186041 0.205147 0.232929 0.211385 0.220115 0.219434 0.215869 0.241466 0.184830 0.231985 0.322173 0.00000 8.88555062e-01 1.86583093e-01 7.78740944e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2585 0.4742 0.1979 2.3162 -95.4541 -77.6978 -83.1051 -2.1948 1.0197 1.8549 -10.0351 7.7212 2.3139 -2.1948 1.0197 1.8549 86.6294 18.8394 1.1218 -12.1442 10.6540 -8.0755 2.8500 8.3171 3.3406 -5.5865 -3257.1813 -1137.9184 -375.5181 -22.7919 70.6954 -31.0664 121.3672 23.3364 109.1169 -620.5587 -527.8817 -261.0560 58.0993 -9.7731 -11.8639 0 -562.1559839 5.306E-9 2.726E-5 -7.4608214,5.7404964,1.720325,-1.631776,0.7581531,1.3791075 C01 [X(C11H23N1O1)] 0.8885551 0.1865831 0.0778741 @ 0.000068792 -0.000077272 -0.000123363 -0.000069392 -0.000038344 -0.000023455 0.000106943 0.000029304 0.000015186 -0.000005326 -0.000006587 0.000008824 0.000005362 -0.000016286 -0.000006722 0.000005161 0.000018371 -0.000001173 -0.000018589 -0.000002040 0.000007853 -0.000007331 -0.000008497 -0.000007147 -0.000009439 0.000074411 0.000078549 -0.000001185 -0.000044983 0.000002503 -0.000059030 0.000010058 0.000026674 0.000002780 0.000027395 -0.000003691 0.000006223 0.000049054 0.000005340 -0.000016607 -0.000001327 -0.000010958 0.000005395 0.000012581 -0.000002286 0.000019781 0.000029134 -0.000002652 -0.000003876 0.000000746 0.000009898 -0.000003126 0.000003613 0.000000238 -0.000001876 0.000013838 -0.000004688 -0.000004498 0.000003543 -0.000002380 -0.000002838 0.000001134 -0.000001445 -0.000003358 -0.000003617 -0.000001615 -0.000015906 0.000000872 0.000002833 -0.000007950 0.000006107 -0.000006111 0.000018302 -0.000009668 -0.000007626 0.000019274 0.000002129 0.000008229 -0.000022074 -0.000002206 0.000000184 0.000003401 0.000007149 0.000001740 -0.000023523 -0.000047724 0.000010913 -0.000014575 -0.000005110 0.000002320 0.000017165 -0.000017590 -0.000009725 0.000006062 0.000003372 -0.000012774 -0.000025525 -0.000002710 0.000012792 -0.000002901 -0.000009597 -0.000010057 -0.000007537 -0.000004986 0.000017010 0.000041822 0.000005733 0.000026783 162.12379999999996 AuxInfo=1/0/N:12,13,10,8,6,7,4,5,9,11,3,2,1/E:(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000277616 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,8,6,7,4,5,9,11,3,2,1/E:(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10240.inp" -scrdir="/scratch/" chk=000277616-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 000277616 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000354 0.000090 0.057635 0.019484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.7603445221 176 404 176 52 52 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,8,6,7,4,5,9,11,3,2,1/E:(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.802181 0.000000 4.945642 1.498727 0.000000 6.288107 2.529206 1.551142 0.000000 5.116843 2.510555 1.554330 2.516292 0.000000 7.503049 3.900157 2.565156 1.548348 2.955039 0.000000 6.544334 3.892048 2.574138 2.972148 1.546915 2.538585 0.000000 7.621090 4.410428 3.026766 2.564504 2.551878 1.545272 1.545245 0.000000 2.476951 1.485336 2.520016 3.883679 3.071841 5.083418 4.490274 5.387078 0.000000 4.417389 1.488316 2.542523 2.912768 3.862497 4.408047 5.093958 5.299504 2.459709 0.000000 1.483426 2.531544 3.769396 4.989815 3.999876 6.275317 5.516053 6.429011 1.551910 3.259832 0.000000 5.098642 2.590531 3.193821 3.499741 4.693786 4.742180 5.688971 5.865304 3.187382 1.555403 4.265395 0.000000 2.495696 3.132831 4.061535 5.174760 3.761428 6.326640 5.227840 6.159448 2.580345 4.137519 1.534296 5.389847 0.000000 5.186024 2.170053 1.123179 2.168049 2.175693 2.769809 2.779772 3.347594 2.772087 2.990994 4.247254 3.094323 4.767418 0.000000 6.393745 2.748027 2.173547 1.109591 2.765647 2.189347 3.366070 2.841420 4.173042 3.094517 4.980479 4.047804 4.932756 3.083943 0.000000 6.564071 2.799249 2.202818 1.105307 3.494107 2.171713 3.980049 3.507978 4.166762 2.607602 5.314536 2.852081 5.747674 2.526008 1.782579 0.000000 4.442655 2.756021 2.206154 3.494316 1.105994 3.973255 2.177776 3.503938 2.735325 4.226400 3.554687 5.006711 3.305959 2.547805 3.776329 4.366468 0.000000 5.236023 2.724186 2.165711 2.748712 1.108847 3.333506 2.189323 2.819437 3.420503 4.002420 3.977903 5.118363 3.404926 3.082000 2.532197 3.766805 1.777368 0.000000 8.419511 4.704638 3.518538 2.182856 3.957112 1.107379 3.504135 2.192185 6.002205 4.975847 7.131129 5.280627 7.156531 3.777969 2.514320 2.485642 5.015981 4.150461 0.000000 7.684821 4.218879 2.835004 2.181010 3.378262 1.110098 2.825987 2.177786 5.235529 4.674781 6.591918 4.664309 6.825721 2.576696 3.099916 2.487950 4.227444 4.031155 1.778526 0.000000 6.703428 4.212211 2.845219 3.394076 2.183985 2.829006 1.110192 2.179655 4.632776 5.357519 5.836925 5.668319 5.768733 2.589820 4.059324 4.227595 2.508360 3.102953 3.843099 2.663813 0.000000 6.909647 4.690181 3.527749 3.973905 2.184665 3.504400 1.107356 2.192794 5.124175 5.992143 5.954304 6.693359 5.421575 3.789723 4.184941 5.024538 2.490646 2.523244 4.354250 3.841436 1.779067 0.000000 8.599902 5.457406 4.022118 3.523587 3.515347 2.191737 2.193820 1.107390 6.374929 6.317009 7.463789 6.747792 7.183677 4.150259 3.857728 4.343028 4.347624 3.841656 2.544388 2.493084 2.496583 2.549971 0.000000 7.796398 4.627490 3.455362 2.852495 2.837928 2.179868 2.179091 1.109619 5.684498 5.496784 6.511699 6.296673 6.036752 4.057116 2.680765 3.840046 3.825693 2.654121 2.499201 3.091076 3.091793 2.497128 1.781598 0.000000 2.563716 2.168490 3.148393 4.430592 3.959456 5.616041 5.249222 6.108828 1.113056 2.585466 2.157810 2.785450 3.500099 3.072119 4.872810 4.477563 3.622685 4.442645 6.513225 5.590816 5.204423 5.963063 7.044654 6.524092 0.000000 2.785675 2.131646 2.543542 4.075723 2.644110 5.005194 3.919717 5.061796 1.106554 3.372251 2.170148 3.953847 2.776302 2.608745 4.466849 4.548108 1.988566 3.199347 6.027060 5.075070 3.949812 4.436996 5.963302 5.452662 1.775505 0.000000 3.931587 2.099353 3.452295 3.930069 4.580317 5.454369 5.946205 6.247500 2.586414 1.106800 2.869466 2.177331 3.871512 3.939586 3.931137 3.667607 4.784670 4.582188 6.005384 5.767116 6.257329 6.755729 7.298368 6.349313 2.626490 3.661335 0.000000 5.342216 2.120695 2.808954 2.583716 4.083553 4.091135 5.183085 5.080303 3.388901 1.104302 4.060099 2.186053 4.664044 3.438710 2.508577 2.159772 4.679797 4.040040 4.443291 4.531200 5.582864 6.089279 6.091124 5.135350 3.666000 4.221190 1.762912 0.000000 2.036603 2.759043 4.197965 5.184210 4.679853 6.607995 6.218755 6.939323 2.181829 2.981926 1.104293 4.051418 2.172596 4.745697 5.069932 5.336767 4.431384 4.547051 7.350557 6.976770 6.591453 6.739159 8.012978 6.952341 2.529021 3.082879 2.258202 3.700725 0.000000 5.852676 2.912128 2.961119 3.030027 4.500412 4.016116 5.225605 5.260757 3.685062 2.216358 4.973735 1.105148 5.961553 2.641146 3.800543 2.278101 4.941418 5.054578 4.521760 3.775398 5.098356 6.293250 6.036104 5.815720 3.387900 4.219149 3.110113 2.560960 4.921370 0.000000 4.570639 2.884983 3.572923 4.243430 4.946346 5.406890 5.978635 6.397551 2.939156 2.215888 4.034178 1.105103 5.341112 3.263609 4.863322 3.752113 5.025564 5.488376 6.076331 5.204547 5.824875 6.932867 7.256486 6.912923 2.191482 3.635107 2.553636 3.115477 3.929222 1.786774 0.000000 5.782208 3.518633 4.194242 4.250855 5.705622 5.489056 6.689202 6.722802 4.128001 2.195513 4.997591 1.106193 6.154133 4.154569 4.678059 3.426247 6.066518 6.035811 5.860278 5.436315 6.700835 7.706072 7.590455 7.092328 3.664494 4.983999 2.493992 2.511651 4.571306 1.786941 1.784219 0.000000 3.444234 2.792922 3.593739 4.460178 3.278505 5.614802 4.728405 5.449178 2.807344 3.788648 2.171534 5.198331 1.103963 4.491847 4.048289 5.090136 3.138941 2.674708 6.353457 6.249275 5.426119 4.959472 6.503523 5.195950 3.841073 3.085212 3.663689 4.076615 2.541165 5.680578 5.373738 5.938403 0.000000 2.788852 3.562363 4.163239 5.408446 3.521037 6.353411 4.838126 5.970157 2.863421 4.797364 2.190954 5.926547 1.109205 4.749992 5.274709 6.109823 2.817101 3.290886 7.266535 6.787025 5.317780 4.865832 6.910686 5.914735 3.797637 2.607805 4.705088 5.366914 3.099898 6.364408 5.793043 6.803877 1.789025 0.000000 2.749297 4.109269 5.125873 6.155355 4.817008 7.341544 6.255688 7.150926 3.534404 4.925825 2.183503 6.208953 1.103899 5.854167 5.807550 6.690716 4.362554 4.350352 8.121418 7.888249 6.836799 6.369985 8.175664 6.933972 4.324704 3.799465 4.463236 5.401591 2.490451 6.878118 6.144786 6.867464 1.799943 1.794736 0.000000 0.991751 4.146977 5.057786 6.502938 4.984870 7.572507 6.305369 7.525534 2.745403 5.004146 2.025878 5.650099 2.624682 5.222178 6.662734 6.897347 4.144198 5.178634 8.553405 7.712522 6.406361 6.554271 8.442609 7.742727 2.936296 2.645031 4.682694 5.928700 2.865046 6.275244 5.083445 6.442062 3.644849 2.499912 2.948506 0.000000 C11H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,8,6,7,4,5,9,11,3,2,1/E:(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1052287 0.4524652 0.3542781 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= 7750 NPrTT= 38017 LenC2= 7338 LenP2D= 24420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.48D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.817650944137 -561.911442807428 -0.093791863292 -562.148398108621 -0.236955301193 -562.151028671207 -0.002630562587 -562.155995490086 -0.004966818878 -562.156089728633 -0.000094238548 -562.156100820263 -0.000011091630 -562.156044248991 0.000056571272 -562.156044370035 -0.000000121044 -562.156044596775 -0.000000226741 -562.156044645954 -0.000000049178 -562.156044649341 -0.000000003387 -562.156044649514 -0.000000000173 -562.156044649539 -0.000000000025 -562.156044649533 0.000000000006 -562.156044650 15 5.591221330036e+02 -3.072770674672e+03 1.068732152497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 402653184 MDV= 281225547 LenX= 281225547 LenY= 281194130 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096572. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.45D-15 1.00D-09 XBig12= 1.13D+02 1.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.45D-15 1.00D-09 XBig12= 7.19D+00 4.59D-01. 108 vectors produced by pass 2 Test12= 6.45D-15 1.00D-09 XBig12= 1.71D-02 1.15D-02. 108 vectors produced by pass 3 Test12= 6.45D-15 1.00D-09 XBig12= 3.59D-06 1.74D-04. 42 vectors produced by pass 4 Test12= 6.45D-15 1.00D-09 XBig12= 1.35D-10 1.01D-06. 3 vectors produced by pass 5 Test12= 6.45D-15 1.00D-09 XBig12= 6.56D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 477 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.411 -1.214 130.596 1.366 2.139 107.352 205.583 -1.427 196.783 3.637 6.145 189.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.100S 2018-03-20T11:55:50.000+01:00 -18.74808 -13.97987 -9.93920 -9.92114 -9.91322 -9.90915 -9.88901 -9.88798 -9.88691 -9.88661 -9.88419 -9.87955 -9.87764 -0.91413 -0.82692 -0.74192 -0.68824 -0.67239 -0.66279 -0.64352 -0.59961 -0.56157 -0.54205 -0.53143 -0.50244 -0.48376 -0.44436 -0.42602 -0.41020 -0.40607 -0.38967 -0.38545 -0.38130 -0.37774 -0.36649 -0.34826 -0.34190 -0.33309 -0.32825 -0.32172 -0.31382 -0.30833 -0.30040 -0.29637 -0.29448 -0.28911 -0.27266 -0.26662 -0.25868 -0.25177 -0.21158 -0.15174 0.04797 0.07726 0.08706 0.09257 0.09454 0.10423 0.10657 0.11349 0.11888 0.12374 0.12610 0.12930 0.13992 0.14223 0.14561 0.15933 0.16430 0.16783 0.17242 0.18278 0.18795 0.19246 0.19514 0.19539 0.19969 0.20534 0.20943 0.21430 0.21712 0.21872 0.23244 0.23672 0.24295 0.26275 0.26510 0.27208 0.27869 0.28288 0.29488 0.30147 0.30646 0.32117 0.32540 0.33552 0.33868 0.34865 0.36764 0.36964 0.38314 0.40052 0.40762 0.41299 0.41836 0.43096 0.43310 0.44248 0.46622 0.47104 0.48698 0.48970 0.50903 0.51419 0.53530 0.56760 0.57086 0.58656 0.65260 0.66555 0.69940 0.70981 0.73368 0.75791 0.82454 0.84340 0.86007 0.87088 0.89380 0.90819 0.94492 0.95359 0.96388 0.96694 0.97761 0.99581 0.99878 1.03492 1.04731 1.05805 1.07972 1.09724 1.10822 1.12197 1.12822 1.13350 1.14256 1.15096 1.16816 1.17616 1.20623 1.21066 1.23091 1.25294 1.26400 1.28544 1.33394 1.34182 1.42073 1.46564 1.48595 1.63348 1.70253 22.46166 22.50757 22.54048 22.60192 22.61033 22.63088 22.64285 22.66699 22.67504 22.68212 22.71092 31.58139 41.50461 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.436242 -0.151631 0.049164 -0.456843 -0.408361 -0.411097 -0.404168 -0.386247 -0.361551 -0.390861 -0.083042 -0.686878 -0.689933 0.168597 0.204551 0.206727 0.184534 0.196832 0.198261 0.192063 0.191251 0.197046 0.197209 0.191732 0.217650 0.186076 0.205088 0.232876 0.211308 0.220117 0.219480 0.215897 0.241452 0.184817 0.231963 0.322163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.114080 -0.151631 0.217761 -0.045565 -0.026995 -0.020773 -0.015872 0.002695 0.042175 0.047104 0.128266 -0.031384 -0.031701 0.00000 8.86195313e-01 -1.58667400e-01 -1.40867785e-01 1.45410831e+02 -1.21384194e+00 1.30596046e+02 1.36631381e+00 2.13916855e+00 1.07352340e+02 -11.3368 -0.0003 0.0004 0.0004 9.5411 12.5461 37.4090 56.7534 62.1144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3408 56.6243 62.0200 88.2359 135.6558 162.3103 185.4288 221.1180 236.1737 248.7682 267.8346 281.4070 297.6271 315.7956 346.5673 386.7275 409.6668 428.1255 432.0793 440.1152 485.8826 510.2979 568.9260 761.1759 778.6579 785.1660 809.3592 815.6963 848.9869 878.0680 889.4741 902.3298 913.1797 924.3202 935.0975 983.8488 1018.9543 1040.9676 1047.5661 1055.4920 1058.9576 1076.6054 1091.4977 1112.0302 1127.3368 1139.6483 1153.1237 1175.2764 1205.5280 1234.1090 1248.1404 1255.7649 1258.7934 1266.0092 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