Gaussian 09 GINC-KIMIK2125 CBGUSER 000045187 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,4,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2s3;s2;s3s7;s4;s5;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20442.inp" -scrdir="/scratch/" chk=000045187.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000045187 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 4 26 27 4 6 7 11 5 6 8 12 5 9 10 13 14 15 8 16 17 18 19 20 21 22 23 24 25 1.467 1.0192 1.018 1.5607 1.5335 1.544 1.0932 1.5543 1.5292 1.5395 1.0924 1.5656 1.5401 1.527 1.0986 1.0958 1.0927 1.5338 1.0927 1.0969 1.0959 1.0945 1.0971 1.0938 1.0963 1.094 1.0957 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 26 4 4 4 6 6 7 5 5 5 6 6 8 1 1 1 2 2 5 3 3 3 4 4 10 2 2 2 3 3 14 2 2 2 8 8 16 3 3 3 7 7 18 4 4 4 20 20 21 5 5 5 23 23 24 1 1 1 2 2 2 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 26 27 27 6 7 11 7 11 11 6 8 12 8 12 12 2 5 9 5 9 9 4 10 13 10 13 13 3 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 109.8286 110.7902 106.4943 101.865 111.7391 114.0804 100.3565 114.8328 112.7204 103.0898 108.6402 114.2403 101.2684 115.3495 113.0299 113.0383 111.3411 105.5242 101.8352 110.0491 115.2854 102.7382 111.7702 108.8658 116.1832 110.7846 106.3938 93.4759 113.0359 114.4693 113.0108 113.5746 108.7595 103.1548 114.3311 110.043 112.6901 109.5536 107.0294 102.945 110.8723 112.6988 110.1039 112.1566 108.0371 110.8813 112.7506 111.4836 106.6659 107.2199 107.5472 112.4228 110.0799 110.9127 107.1615 108.6408 107.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 27 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 13 13 13 2 2 2 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 2 5 9 2 5 9 1 5 9 1 5 9 1 5 9 3 14 15 3 14 15 3 14 15 8 16 17 8 16 17 8 16 17 4 10 13 4 10 13 4 10 13 2 14 15 2 14 15 2 14 15 7 18 19 7 18 19 7 18 19 3 10 13 3 10 13 3 10 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 18 19 3 18 19 3 18 19 50.4467 164.3651 -69.8696 -66.9235 46.9949 172.7602 158.1119 38.5632 -84.1908 51.76 -67.7887 169.4573 -77.5594 162.8919 40.138 -57.3758 -174.2086 60.5198 57.6565 -59.1763 175.5521 178.8013 61.9685 -63.3031 69.9613 -52.752 -173.2224 -37.3693 -160.0826 79.447 -160.0097 77.277 -43.1934 -32.8201 92.4478 -150.3177 74.0473 -160.6848 -43.4502 -158.7474 -33.4795 83.7551 55.2243 172.0781 -63.4129 -57.167 59.6868 -175.8042 -179.565 -62.7112 61.7979 -72.7778 169.5052 48.2604 35.3371 -82.3798 156.3753 159.3278 41.6108 -79.634 -124.2319 113.4326 -8.1031 -3.491 -125.8265 112.6377 115.6117 -6.7238 -128.2595 60.6645 -179.8092 -58.7192 -61.594 57.9323 179.0224 -176.0413 -56.515 64.5751 -56.4386 62.9478 -178.298 61.0096 -179.6039 -60.8497 -175.1524 -55.766 62.9883 1.3421 119.5993 -120.0653 125.144 -116.5988 3.7366 -115.8202 2.4371 122.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4414 LenP2D= 16024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.22D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00306 0.00421 0.00490 0.00822 0.01662 0.02184 0.02246 0.02815 0.02910 0.03240 0.04090 0.04119 0.04341 0.04428 0.04741 0.05040 0.05265 0.05291 0.05351 0.05412 0.05498 0.05602 0.05628 0.05752 0.05894 0.06256 0.06634 0.06779 0.06913 0.07365 0.07627 0.08746 0.09097 0.09690 0.10757 0.11416 0.14526 0.15428 0.15994 0.16000 0.16000 0.16026 0.16057 0.16101 0.16236 0.16307 0.22504 0.23169 0.24817 0.25480 0.26386 0.27130 0.28598 0.28843 0.29131 0.29919 0.33658 0.33981 0.34018 0.34090 0.34144 0.34156 0.34194 0.34265 0.34332 0.34369 0.34408 0.34431 0.34520 0.34634 0.34960 0.35377 0.44410 0.44747 RFO step: Lambda=-5.43306113D-07. 1 2 0.00083321 0.00000055 0.00000463 0.00000461 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 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 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 2.80021 1.93961 1.93727 3.00792 2.94045 2.93795 2.08788 2.95407 2.94148 2.94517 2.08569 3.02130 2.92387 2.91321 2.09549 2.08923 2.08536 2.97743 2.08873 2.08848 2.08925 2.09008 2.09386 2.08496 2.08332 2.08952 2.09091 2.08770 1.99303 2.00201 1.95526 1.77557 1.92645 1.96157 1.76460 2.03076 1.98548 1.78638 1.90057 1.97526 1.76919 2.02638 1.98507 2.03502 1.90127 1.84951 1.77032 1.90647 2.00734 1.80466 1.97402 1.91070 2.02639 1.87407 1.87021 1.64142 1.97491 1.99033 1.97375 1.98213 1.89415 1.80012 1.96197 1.92420 1.97219 1.93929 1.86719 1.79610 1.93735 1.95046 1.93894 1.96685 1.87511 1.91319 1.96252 1.93399 1.87433 1.87889 1.89813 1.95700 1.92111 1.94425 1.87725 1.88315 1.87799 1.17342 -3.12077 -0.95182 -1.11727 0.87173 3.04067 2.70530 0.64351 -1.48284 0.84344 -1.21835 2.93848 -1.39338 2.82802 0.70167 -0.99390 -3.04023 1.06670 0.99188 -1.05445 3.05248 -3.13161 1.10524 -1.07102 1.23434 -0.89536 -2.97698 -0.63482 -2.76452 1.43705 -2.82517 1.32831 -0.75331 -0.59878 1.60725 -2.59189 1.26437 -2.81278 -0.72874 -2.79284 -0.58680 1.49724 0.97872 3.02601 -1.08860 -0.98421 1.06308 -3.05153 3.13896 -1.09693 1.07164 -1.26185 2.94592 0.85297 0.61305 -1.46237 2.72786 2.80093 0.72551 -1.36744 -2.18279 1.92806 -0.16344 -0.02688 -2.19921 1.99247 2.02778 -0.14455 -2.23606 0.99303 3.07654 -1.07826 -1.21263 0.87088 2.99926 3.09432 -1.10535 1.02303 -0.99955 1.08943 -3.11208 1.08286 -3.11135 -1.02967 -3.10674 -1.01776 1.06392 0.01314 2.08745 -2.09046 2.13595 -2.07292 0.03235 -2.04819 0.02611 2.13139 -0.00016 0.00004 0.00002 0.00003 0.00010 0.00000 0.00002 0.00006 -0.00002 0.00003 0.00003 0.00005 -0.00001 0.00004 0.00000 0.00004 -0.00002 0.00004 0.00003 0.00007 0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00002 0.00005 0.00001 -0.00005 0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00006 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00008 -0.00008 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00007 0.00004 -0.00001 -0.00002 0.00006 0.00001 0.00000 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00007 0.00000 -0.00004 0.00003 -0.00004 -0.00003 0.00005 -0.00003 -0.00004 0.00000 -0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00001 0.00005 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00019 0.00001 0.00003 -0.00007 0.00008 -0.00009 -0.00002 0.00015 -0.00012 -0.00008 -0.00003 0.00002 0.00004 0.00005 -0.00010 -0.00006 -0.00010 0.00011 -0.00007 -0.00010 -0.00006 -0.00009 -0.00007 -0.00001 -0.00005 -0.00008 -0.00006 -0.00004 -0.00010 0.00013 -0.00059 0.00017 -0.00004 0.00020 -0.00021 -0.00005 -0.00009 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0.00185 0.00186 0.00189 0.00217 0.00219 0.00221 0.00239 0.00240 0.00243 -0.00070 -0.00074 -0.00083 -0.00059 -0.00063 -0.00072 -0.00032 -0.00036 -0.00045 -0.00014 -0.00022 -0.00019 0.00021 0.00014 0.00017 0.00013 0.00005 0.00008 -0.00090 0.00001 -0.00003 0.00010 0.00030 0.00018 0.00003 0.00009 0.00004 0.00018 0.00008 -0.00024 -0.00012 0.00012 0.00006 0.00013 0.00002 0.00004 0.00010 0.00029 0.00019 -0.00005 0.00009 -0.00005 0.00018 0.00000 0.00015 0.00010 0.00045 0.00023 0.00014 0.00037 -0.00014 0.00040 -0.00051 0.00039 -0.00052 0.00020 -0.00016 0.00003 -0.00049 0.00027 0.00010 -0.00018 0.00053 -0.00036 -0.00010 -0.00005 0.00020 0.00036 0.00021 -0.00070 0.00069 0.00001 -0.00062 0.00016 0.00014 0.00011 -0.00032 0.00012 -0.00017 0.00012 0.00013 -0.00017 0.00003 0.00021 -0.00031 0.00003 -0.00019 0.00005 -0.00005 0.00010 0.00004 0.00032 0.00030 -0.00065 -0.00007 0.00040 -0.00028 0.00006 -0.00007 -0.00012 -0.00016 0.00020 0.00009 0.00064 0.00078 0.00110 -0.00024 -0.00010 0.00022 0.00017 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-0.00055 0.00005 -0.00090 -0.00059 -0.00026 -0.00122 -0.00090 -0.00035 -0.00001 -0.00060 0.00047 0.00080 0.00021 0.00072 0.00105 0.00046 0.00089 0.00064 0.00054 0.00218 0.00193 0.00183 0.00244 0.00219 0.00209 -0.00034 -0.00064 -0.00052 0.00027 -0.00003 0.00009 -0.00003 -0.00034 -0.00022 2.79950 1.93964 1.93726 3.00795 2.94083 2.93803 2.08789 2.95430 2.94140 2.94528 2.08574 3.02108 2.92379 2.91338 2.09545 2.08930 2.08527 2.97758 2.08876 2.08867 2.08937 2.08993 2.09388 2.08489 2.08345 2.08943 2.09100 2.08775 1.99340 2.00239 1.95485 1.77610 1.92627 1.96217 1.76388 2.03110 1.98488 1.78654 1.90050 1.97552 1.76850 2.02663 1.98508 2.03467 1.90224 1.84916 1.77017 1.90623 2.00750 1.80514 1.97412 1.90984 2.02712 1.87436 1.86943 1.64171 1.97515 1.99049 1.97338 1.98215 1.89389 1.80030 1.96230 1.92373 1.97238 1.93958 1.86669 1.79613 1.93706 1.95049 1.93897 1.96708 1.87506 1.91353 1.96304 1.93349 1.87415 1.87917 1.89767 1.95711 1.92111 1.94419 1.87701 1.88339 1.87794 1.17282 -3.12109 -0.95160 -1.11801 0.87127 3.04075 2.70561 0.64292 -1.48343 0.84437 -1.21833 2.93851 -1.39197 2.82852 0.70217 -0.99310 -3.03923 1.06773 0.99243 -1.05370 3.05326 -3.13215 1.10491 -1.07132 1.23468 -0.89554 -2.97642 -0.63470 -2.76492 1.43739 -2.82465 1.32832 -0.75256 -0.59832 1.60903 -2.59164 1.26411 -2.81173 -0.72921 -2.79295 -0.58560 1.49692 0.97765 3.02525 -1.09001 -0.98503 1.06257 -3.05269 3.13849 -1.09710 1.07082 -1.26113 2.94672 0.85400 0.61362 -1.46171 2.72875 2.80135 0.72601 -1.36671 -2.18271 1.92719 -0.16400 -0.02683 -2.20011 1.99188 2.02751 -0.14577 -2.23696 0.99268 3.07653 -1.07886 -1.21217 0.87168 2.99947 3.09504 -1.10430 1.02350 -0.99867 1.09007 -3.11154 1.08503 -3.10942 -1.02784 -3.10430 -1.01557 1.06600 0.01280 2.08681 -2.09099 2.13623 -2.07295 0.03244 -2.04823 0.02578 2.13117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000031 0.004385 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082130e-06 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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 4 26 27 4 6 7 11 5 6 8 12 5 9 10 13 14 15 8 16 17 18 19 20 21 22 23 24 25 1.4818 1.0264 1.0252 1.5917 1.556 1.5547 1.1049 1.5632 1.5566 1.5585 1.1037 1.5988 1.5472 1.5416 1.1089 1.1056 1.1035 1.5756 1.1053 1.1052 1.1056 1.106 1.108 1.1033 1.1024 1.1057 1.1065 1.1048 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 4 4 26 4 4 4 6 6 7 5 5 5 6 6 8 1 1 1 2 2 5 3 3 3 4 4 10 2 2 2 3 3 14 2 2 2 8 8 16 3 3 3 7 7 18 4 4 4 20 20 21 5 5 5 23 23 24 1 1 1 2 2 2 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 26 27 27 6 7 11 7 11 11 6 8 12 8 12 12 2 5 9 5 9 9 4 10 13 10 13 13 3 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 114.1922 114.7067 112.0283 101.7325 110.3773 112.3895 101.1039 116.3538 113.7599 102.3521 108.8944 113.1742 101.3673 116.1028 113.736 116.5982 108.9348 105.9693 101.4318 109.2328 115.0123 103.3994 113.1031 109.4752 116.1037 107.376 107.1554 94.0466 113.1542 114.0374 113.0877 113.5678 108.5271 103.1391 112.4127 110.2483 112.9981 111.1131 106.9823 102.9089 111.0019 111.7529 111.0931 112.6922 107.4357 109.6177 112.4442 110.8096 107.3912 107.6524 108.7548 112.1278 110.0717 111.3973 107.5587 107.8964 107.6009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 26 26 26 27 27 27 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 6 6 6 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 13 13 13 2 2 2 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 2 5 9 2 5 9 1 5 9 1 5 9 1 5 9 3 14 15 3 14 15 3 14 15 8 16 17 8 16 17 8 16 17 4 10 13 4 10 13 4 10 13 2 14 15 2 14 15 2 14 15 7 18 19 7 18 19 7 18 19 3 10 13 3 10 13 3 10 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 18 19 3 18 19 3 18 67.232 -178.8069 -54.5354 -64.0149 49.9462 174.2176 155.0021 36.8706 -84.9605 48.3253 -69.8062 168.3627 -79.8349 162.0336 40.2025 -56.9461 -174.1922 61.1172 56.8307 -60.4154 174.894 -179.4281 63.3258 -61.3648 70.7225 -51.3004 -170.5683 -36.3725 -158.3954 82.3368 -161.8705 76.1066 -43.1612 -34.3078 92.0889 -148.5046 72.4431 -161.1602 -41.7537 -160.0179 -33.6212 85.7853 56.0764 173.3776 -62.3724 -56.391 60.9102 -174.8397 179.8494 -62.8495 61.4006 -72.2988 168.7885 48.8713 35.1249 -83.7878 156.295 160.4813 41.5686 -78.3487 -125.0648 110.47 -9.3647 -1.5401 -126.0054 114.16 116.1831 -8.2822 -128.1168 56.8963 176.273 -61.7798 -69.4788 49.898 171.8452 177.2916 -63.3317 58.6155 -57.2701 62.4196 -178.3091 62.0431 -178.2671 -58.9959 -178.003 -58.3132 60.958 0.7528 119.602 -119.7747 122.381 -118.7698 1.8535 -117.3529 1.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,4,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2s3;s2;s3s7;s4;s5;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.525834 0.000000 3.529923 2.230349 0.000000 1.466982 1.560707 2.437230 0.000000 2.504923 2.426743 1.554338 1.565569 0.000000 3.719858 1.533475 1.529233 2.402397 2.414782 0.000000 2.967949 1.544020 2.404275 2.569992 2.960386 2.363651 0.000000 3.588654 2.411325 1.539496 2.992501 2.513100 2.372481 1.533805 0.000000 2.394463 2.540848 3.556408 1.540132 2.623505 3.112078 3.912649 4.415658 0.000000 3.595103 3.634886 2.551146 2.625360 1.527019 3.239796 4.422323 3.856143 2.901801 0.000000 2.983107 1.093223 3.269712 2.241264 3.418530 2.225935 2.209757 3.382157 2.703054 4.486107 0.000000 4.520903 3.272169 1.092369 3.416482 2.236837 2.227604 3.375691 2.208872 4.367510 2.692119 4.261635 0.000000 2.517870 3.126365 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0.31684 0.65820 -0.34742 0.12060 0.10641 -0.47820 -0.63149 0.34106 0.57915 -0.05549 0.31526 0.08246 0.36325 -0.28351 -0.22679 -0.03330 0.44745 -0.40958 0.07040 0.32212 0.18331 0.40140 -0.41072 0.24331 0.61999 0.19949 0.36134 0.07890 0.31224 -0.06231 0.29575 0.15480 0.03108 -0.16102 -0.72636 -0.09846 -0.19474 -0.23945 0.15395 -0.44054 -0.20248 -0.98879 0.59137 1.53671 -0.77500 -0.80955 -0.37142 -0.64411 -0.20429 0.06634 -1.19001 0.56828 0.54239 -0.08898 0.97995 0.57189 1.17640 -0.22602 0.39745 0.46159 0.60750 0.18485 -0.24860 0.13475 -0.16070 -0.21200 0.50607 -0.24636 0.08598 0.09111 0.00543 0.72583 -0.01400 -0.04740 0.02012 0.00635 -0.02975 0.05976 0.03686 -0.01275 -0.00527 -0.04422 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 12 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|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 1.15942 0.83087 0.84432 0.82386 1.16098 0.93352 0.96652 0.48733 0.16897 0.21285 1.17435 0.81400 0.72583 0.57320 0.86389 0.88315 0.87229 -0.00810 0.18496 0.11908 1.17433 0.81406 0.72642 0.56126 0.86353 0.91345 0.84504 0.01291 0.23012 0.00373 1.17441 0.81398 0.73208 0.48737 0.87823 0.84014 0.82548 -0.00439 0.00524 -0.07900 1.17432 0.81405 0.72358 0.57131 0.86301 0.85586 0.90601 0.03623 0.02901 0.15468 1.17427 0.81413 0.72409 0.62144 0.92459 0.86137 0.89161 0.34363 0.09794 0.11710 1.17426 0.81418 0.72245 0.61713 0.89039 0.88509 0.89934 0.17707 0.12807 0.19812 1.17427 0.81418 0.72478 0.61441 0.90479 0.85754 0.91126 0.20593 0.08835 0.22418 1.17422 0.81419 0.72730 0.69342 0.89590 0.91912 0.90852 0.19231 0.23272 0.21483 1.17421 0.81425 0.72577 0.70018 0.90764 0.89722 0.92237 0.19606 0.19494 0.23219 0.52451 0.22497 0.52454 0.23541 0.52264 0.26102 0.51902 0.25650 0.52125 0.23782 0.52169 0.27550 0.51955 0.24812 0.52110 0.24162 0.52116 0.26211 0.51555 0.27620 0.51770 0.27169 0.51248 0.25072 0.51737 0.26789 0.51587 0.26742 0.51523 0.25969 0.51127 0.24202 0.51213 0.23716 1.4603 -0.2079 0.5053 1.5591 -66.6135 -61.2093 -63.6711 -1.7609 -2.7190 -0.5847 -2.7822 2.6220 0.1602 -1.7609 -2.7190 -0.5847 14.2971 -11.6773 -3.7436 2.9637 4.7938 7.6056 6.9122 0.1334 -1.1662 4.6176 -835.7094 -564.6048 -355.0250 -0.0008 13.4919 20.6581 0.8008 -0.3515 3.0137 -251.9578 -212.1080 -157.1523 -10.5260 -3.2449 -7.6527 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,4,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2s3;s2;s3s7;s4;s5;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615606 0.000000 3.562142 2.277262 0.000000 1.481808 1.591723 2.481573 0.000000 2.507877 2.469523 1.563226 1.598803 0.000000 3.787974 1.556019 1.556563 2.441727 2.430556 0.000000 3.021959 1.554696 2.451248 2.583410 3.000880 2.402098 0.000000 3.621249 2.452182 1.558519 3.025799 2.539790 2.410012 1.575586 0.000000 2.418943 2.559311 3.605500 1.547246 2.653676 3.148020 3.925939 4.456083 0.000000 3.583907 3.689356 2.590643 2.664895 1.541606 3.276489 4.481544 3.909800 2.938252 0.000000 3.079363 1.104858 3.333911 2.256993 3.459963 2.273377 2.240969 3.447602 2.694400 4.532279 0.000000 4.545535 3.331550 1.103701 3.467313 2.240483 2.269980 3.442276 2.243196 4.425592 2.723392 4.341916 0.000000 2.443228 3.153973 2.197531 2.201069 1.108883 3.354126 3.240881 2.628524 3.405244 2.148169 4.159982 2.751448 0.000000 4.711878 2.235250 2.234913 3.459876 3.443086 1.105571 2.659751 2.671227 4.154647 4.282821 2.695598 2.688095 4.270513 0.000000 4.184598 2.244511 2.239251 2.711516 2.713219 1.103524 3.423266 3.427685 2.863718 3.043746 2.696196 2.685690 3.789636 1.793150 0.000000 2.637889 2.224670 3.247672 2.786875 3.389548 3.384657 1.105306 2.250552 4.164361 4.917194 2.726355 4.253894 3.338945 3.751657 4.325627 0.000000 4.015953 2.197228 3.193895 3.544174 4.010208 2.826272 1.105178 2.226737 4.724408 5.430717 2.498716 4.055877 4.313760 2.649117 3.856432 1.776709 0.000000 4.703640 3.211446 2.210517 4.045330 3.507689 2.857938 2.226785 1.105582 5.398384 4.732489 4.082417 2.506197 3.634946 2.690379 3.885187 2.982444 2.371716 0.000000 3.594970 3.227533 2.220344 3.379782 2.714369 3.381028 2.247288 1.106022 4.893941 4.063315 4.236747 2.734569 2.329866 3.761419 4.314886 2.434336 2.997433 1.782802 0.000000 2.628566 2.866939 4.438065 2.184690 3.597896 3.778736 4.196791 5.053018 1.108025 4.036785 2.591549 5.350521 4.243923 4.655490 3.572903 4.288587 4.865882 5.977145 5.511183 0.000000 3.408057 2.745575 3.588464 2.216923 2.967495 2.839302 4.253425 4.668572 1.103311 2.977192 2.813020 4.255878 3.933439 3.757699 2.206538 4.734336 4.916126 5.470725 5.280277 1.782079 0.000000 2.685063 3.529076 4.165439 2.195756 2.905812 4.006589 4.762579 5.101967 1.102447 2.766751 3.771401 4.858632 3.475656 5.069391 3.647632 4.890617 5.658732 6.098950 5.363825 1.784363 1.792998 0.000000 4.155688 3.736130 2.852467 2.969105 2.209825 3.062362 4.783747 4.342674 2.834277 1.105725 4.423913 2.914630 3.092426 4.004780 2.476955 5.376609 5.605786 5.054333 4.735213 3.921228 2.467081 2.795547 0.000000 4.429219 4.481510 2.861579 3.607466 2.184402 3.856964 5.034555 4.134248 4.039722 1.106464 5.417093 2.587420 2.470079 4.728392 3.703284 5.500294 5.955734 4.812943 4.153589 5.136130 4.024009 3.840438 1.784678 0.000000 3.512004 4.271874 3.553279 2.934370 2.199942 4.158004 5.117738 4.717278 2.908007 1.104761 5.005151 3.792031 2.506659 5.221027 3.877878 5.366118 6.130419 5.636881 4.732180 3.932207 3.169078 2.333701 1.787146 1.784382 0.000000 1.026397 2.951196 4.382901 2.120328 3.443411 4.327737 3.419027 4.345942 2.625512 4.454085 3.050603 5.418327 3.467561 5.174849 4.683579 2.904508 4.249560 5.375219 4.400758 2.384139 3.652458 2.962811 4.893516 5.371318 4.309133 0.000000 1.025158 2.934527 3.550357 2.125225 2.691138 4.061275 2.792078 3.237920 3.360586 3.955578 3.547742 4.497372 2.267317 4.882468 4.660687 2.180638 3.801870 4.296165 2.961104 3.617618 4.270704 3.621949 4.677295 4.610386 3.985601 1.701100 0.000000 1.7621499 1.3712321 1.1156083 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= 134 134 134 134 134 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4413 LenP2D= 15957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.31D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 134 134 134 134 134 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -407.021549614427 -407.095248826808 -0.073699212381 -407.315206924895 -0.219958098086 -407.316844134708 -0.001637209813 -407.318842859937 -0.001998725230 -407.318849896553 -0.000007036616 -407.318852360638 -0.000002464084 -407.318620897862 0.000231462776 -407.318621279686 -0.000000381823 -407.318621269537 0.000000010149 -407.318621328313 -0.000000058776 -407.318621328826 -0.000000000513 -407.318621328949 -0.000000000124 -407.318621328951 -0.000000000001 -407.318621329 14 4.057110873718e+02 -2.155878476287e+03 7.377467950464e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42215003. IVT= 74348 IEndB= 74348 NGot= 4160749568 MDV= 4119764686 LenX= 4119764686 LenY= 4119746289 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.74509414e-01 -8.17864899e-02 1.98804094e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002826541 -0.002343182 -0.010950641 0.005094439 -0.005614852 0.011151160 0.003128681 0.010019009 -0.006857543 -0.005343900 -0.007623100 0.006163307 0.002007393 0.010511667 0.002526977 0.000990736 0.002246238 0.007462974 0.001082315 -0.010353515 0.003880891 0.006008744 0.009171611 -0.005788366 -0.001426232 0.003840190 0.002283215 -0.002249425 0.000770843 -0.002128378 -0.003710512 -0.007091073 0.003368893 -0.000859908 0.007803682 -0.001499214 0.000041633 -0.004435989 -0.006315456 0.004966366 0.000994177 0.003627430 -0.004380932 0.001605731 0.004603070 -0.002052247 -0.006726759 -0.004302532 0.002430442 -0.004921906 0.003643426 0.005585254 0.004097734 -0.000635472 -0.000273672 0.003078785 -0.006838559 0.000849637 -0.006946574 0.000607535 0.001214133 0.004150491 0.005402103 -0.002277237 0.000861346 -0.004200555 -0.001599983 0.000547914 0.006886909 0.001912777 0.005907270 -0.003127198 -0.006942623 -0.001009370 -0.001092542 -0.005865792 -0.011727727 0.003739319 0.004496454 0.003187360 -0.011610754 0.011727727 0.005219512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -407.326522876240 -407.326578678348 -0.000055802107 -407.326577774718 0.000000903630 -407.326579300995 -0.000001526277 -407.326437715454 0.000141585542 -407.326438022610 -0.000000307156 -407.326438009489 0.000000013120 -407.326438035349 -0.000000025860 -407.326438035571 -0.000000000222 -407.326438035619 -0.000000000047 -407.326438035624 -0.000000000006 -407.326438036 11 4.050780340299e+02 -2.140110750053e+03 7.303487248777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42215003. IVT= 74348 IEndB= 74348 NGot= 4160749568 MDV= 4119764686 LenX= 4119764686 LenY= 4119746289 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -13.961981 -9.925612 -9.889007 -9.888104 -9.886688 -9.883913 -9.883585 -9.881438 -9.872632 -9.871898 -0.808030 -0.758960 -0.680260 -0.653960 -0.621489 -0.607070 -0.569965 -0.503232 -0.487070 -0.459751 -0.440256 -0.428043 -0.420628 -0.396075 -0.363210 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-0.06519 0.07598 -0.02272 -0.09634 -0.02348 -0.04751 -0.03021 0.07579 0.03811 0.06849 0.08506 0.01674 -0.01545 0.01504 -0.01657 -0.06346 -0.10165 0.07554 -0.10416 -0.08898 0.00217 -0.01305 -0.15471 -0.12954 -0.06306 -0.15816 0.00402 0.14005 -0.03535 -0.10661 0.33876 -0.00581 0.45962 0.41290 0.68481 0.02880 -0.04400 -0.70325 0.03878 -0.41318 0.07353 0.01242 -0.00241 -0.08052 0.00059 -0.07455 0.01889 0.14393 0.11097 -0.01676 -0.22127 -0.17918 0.20650 0.08951 -0.57718 0.00346 0.00451 -0.00804 -0.00828 0.00217 -0.00328 -0.00848 -0.00051 -0.00441 -0.01292 0.00090 0.00019 -0.00018 -0.00043 -0.00026 -0.00025 -0.00014 0.00060 0.00073 0.00156 0.00829 0.00610 -0.01381 -0.02154 0.00649 -0.00914 0.00700 -0.02995 0.01375 -0.07896 -0.05778 -0.02236 0.11818 0.02980 -0.03328 -0.00786 -0.02763 -0.02820 -0.09177 -0.08443 -0.01214 0.03339 0.03232 0.02057 0.01647 -0.00575 -0.05413 -0.03786 0.03463 -0.98011 0.06731 -0.22947 0.04199 -0.29939 0.73540 -0.19816 -0.03303 0.38766 0.24358 -0.14567 0.33807 -0.11199 0.10427 0.19661 0.81525 -0.48049 0.23504 0.11337 0.59579 0.31993 -0.61357 0.14900 -0.24836 0.14367 -0.28040 0.38978 -0.02029 -0.15642 0.40791 -0.35029 0.28049 -0.24554 -0.27788 -0.24243 -0.33369 0.23453 0.52479 0.02811 0.25235 0.45921 0.12686 0.27257 0.24981 -0.07120 -0.02511 -0.26594 0.51421 0.24673 -0.36705 0.24120 0.03722 -0.28168 -0.26052 -1.31897 -0.00975 1.26894 -1.13292 -0.58639 -0.23160 -0.86025 0.32937 -1.02098 -0.35383 -0.49297 0.48728 -0.14189 0.91813 0.09394 1.21306 -0.16873 0.35063 0.30127 0.50697 0.11650 0.26986 0.06237 -0.01633 0.31690 0.61172 -0.15913 -0.02107 -0.11146 -0.05625 0.70336 -0.01471 -0.03907 0.02589 0.00160 -0.01862 -0.06417 0.01408 -0.02884 0.00198 -0.03362 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 12 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|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 1.15933 0.83106 0.83118 0.80907 1.14412 0.96095 0.96696 0.47714 0.22428 0.23608 1.17441 0.81403 0.72498 0.59020 0.85586 0.87176 0.86337 -0.00038 0.16150 0.12291 1.17438 0.81409 0.72555 0.57899 0.85708 0.90406 0.83637 0.02000 0.22092 0.01699 1.17449 0.81400 0.73154 0.49629 0.87055 0.82755 0.81009 -0.02167 0.03215 -0.07839 1.17437 0.81405 0.72310 0.58464 0.85398 0.84564 0.89872 0.03243 0.02720 0.13694 1.17433 0.81416 0.72364 0.63361 0.91724 0.84992 0.88116 0.32288 0.10370 0.12016 1.17432 0.81420 0.72160 0.63706 0.88552 0.87114 0.88957 0.16926 0.13404 0.17929 1.17434 0.81420 0.72360 0.63528 0.89674 0.84325 0.90159 0.19512 0.10031 0.21057 1.17425 0.81421 0.72575 0.70657 0.89230 0.91219 0.90497 0.19291 0.22851 0.21613 1.17424 0.81428 0.72414 0.71160 0.90033 0.89170 0.91551 0.19953 0.19931 0.23344 0.51895 0.25187 0.51904 0.25358 0.51879 0.28026 0.51491 0.26585 0.51698 0.25649 0.51574 0.29258 0.51589 0.25975 0.51642 0.25848 0.51615 0.27692 0.51162 0.28675 0.51333 0.27440 0.51073 0.25536 0.51271 0.27521 0.51137 0.27640 0.51109 0.26647 0.50309 0.24309 0.50390 0.23725 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.640160 -0.178633 -0.148430 0.343398 -0.091072 -0.540809 -0.475996 -0.495016 -0.767783 -0.764082 0.229183 0.227378 0.200944 0.219234 0.226529 0.191683 0.224367 0.225101 0.206938 0.201633 0.212268 0.233906 0.212078 0.212224 0.222441 0.253819 0.258854 0.00000 3.81221478e-01 -1.92587185e-01 1.27714491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9690 -0.4895 0.3246 1.1331 -66.1076 -60.6037 -63.5440 -0.2294 -2.2685 0.1925 -2.6892 2.8147 -0.1256 -0.2294 -2.2685 0.1925 9.8722 -14.3629 -5.5038 -1.5704 1.9426 6.1603 5.5752 -1.6365 -3.8016 2.4394 -855.9462 -571.8195 -367.0730 3.4395 11.8710 28.2434 5.8845 -4.2358 7.1343 -248.7957 -217.8750 -158.4908 -7.0153 0.7733 -5.9583 0 -407.326438 4.777E-9 8.125E-5 -1.9993369,2.0926912,-0.0933543,-0.170572,-1.6865582,0.1431457 C01 [X(C9H17N1)] 0.3812215 -0.1925872 0.1277145 @ -0.000021756 0.000089043 0.000253329 -0.000214136 -0.000091049 0.000092496 0.000011901 0.000183834 -0.000017005 -0.000033850 0.000007742 -0.000373542 -0.000097667 -0.000210354 0.000231851 0.000091431 0.000013734 -0.000077500 -0.000051055 0.000091716 -0.000040254 -0.000019584 -0.000055219 -0.000049260 0.000103459 -0.000113244 0.000047127 -0.000042294 0.000026586 -0.000044179 0.000078579 -0.000041037 -0.000015397 -0.000008505 0.000038177 -0.000027923 0.000026045 0.000076661 -0.000009600 0.000041650 0.000056807 -0.000004010 0.000039763 0.000019377 -0.000000356 0.000028390 -0.000035517 -0.000010426 0.000038629 -0.000053804 0.000047544 0.000037167 0.000045300 0.000001106 -0.000010973 0.000024865 0.000022932 0.000014464 -0.000007393 0.000044871 -0.000041051 -0.000015794 0.000015428 0.000002445 0.000033047 -0.000023421 0.000023450 0.000016979 -0.000007425 -0.000011548 0.000025464 -0.000020648 -0.000022766 -0.000025246 -0.000011319 0.000029122 -0.000064669 -0.000014028 0.000008690 -0.000036008 -0.000010393 122.10300000000001 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,4,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2s3;s2;s3s7;s4;s5;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000045187 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,4,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2s3;s2;s3s7;s4;s5;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21213.inp" -scrdir="/scratch/" chk=000045187-Freq.chk nprocshared=8 mem=31GB #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 000045187 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000352 0.000105 0.013245 0.004903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.454518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.3575482449 134 308 134 39 39 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 27 27 27 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,4,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2s3;s2;s3s7;s4;s5;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615606 0.000000 3.562142 2.277261 0.000000 1.481807 1.591723 2.481573 0.000000 2.507877 2.469522 1.563226 1.598803 0.000000 3.787974 1.556019 1.556563 2.441728 2.430556 0.000000 3.021959 1.554695 2.451248 2.583409 3.000880 2.402098 0.000000 3.621249 2.452181 1.558519 3.025798 2.539790 2.410012 1.575586 0.000000 2.418943 2.559311 3.605500 1.547246 2.653676 3.148021 3.925939 4.456083 0.000000 3.583907 3.689356 2.590643 2.664895 1.541606 3.276489 4.481545 3.909800 2.938252 0.000000 3.079363 1.104858 3.333911 2.256993 3.459962 2.273376 2.240969 3.447602 2.694400 4.532279 0.000000 4.545535 3.331549 1.103701 3.467313 2.240483 2.269980 3.442276 2.243196 4.425592 2.723393 4.341916 0.000000 2.443229 3.153973 2.197531 2.201070 1.108884 3.354127 3.240881 2.628524 3.405245 2.148169 4.159982 2.751448 0.000000 4.711878 2.235250 2.234913 3.459876 3.443086 1.105571 2.659750 2.671227 4.154648 4.282822 2.695598 2.688095 4.270513 0.000000 4.184598 2.244511 2.239251 2.711516 2.713218 1.103525 3.423266 3.427685 2.863718 3.043746 2.696196 2.685690 3.789636 1.793151 0.000000 2.637890 2.224670 3.247672 2.786875 3.389548 3.384657 1.105305 2.250552 4.164362 4.917194 2.726354 4.253894 3.338945 3.751657 4.325627 0.000000 4.015954 2.197228 3.193895 3.544174 4.010208 2.826272 1.105178 2.226736 4.724409 5.430717 2.498717 4.055877 4.313760 2.649117 3.856433 1.776709 0.000000 4.703641 3.211446 2.210517 4.045330 3.507689 2.857939 2.226786 1.105582 5.398385 4.732489 4.082418 2.506197 3.634946 2.690378 3.885188 2.982444 2.371715 0.000000 3.594970 3.227533 2.220344 3.379781 2.714369 3.381029 2.247289 1.106023 4.893942 4.063315 4.236747 2.734569 2.329866 3.761419 4.314887 2.434336 2.997434 1.782802 0.000000 2.628565 2.866939 4.438065 2.184690 3.597896 3.778736 4.196790 5.053017 1.108025 4.036785 2.591549 5.350521 4.243923 4.655490 3.572902 4.288586 4.865882 5.977145 5.511183 0.000000 3.408056 2.745576 3.588464 2.216923 2.967494 2.839302 4.253425 4.668572 1.103311 2.977192 2.813020 4.255878 3.933439 3.757700 2.206538 4.734337 4.916127 5.470726 5.280277 1.782080 0.000000 2.685063 3.529075 4.165439 2.195756 2.905812 4.006589 4.762578 5.101967 1.102447 2.766750 3.771401 4.858632 3.475656 5.069391 3.647631 4.890617 5.658732 6.098950 5.363825 1.784363 1.792997 0.000000 4.155688 3.736130 2.852467 2.969106 2.209825 3.062362 4.783748 4.342675 2.834277 1.105725 4.423913 2.914630 3.092427 4.004780 2.476954 5.376609 5.605786 5.054333 4.735213 3.921229 2.467081 2.795547 0.000000 4.429218 4.481510 2.861579 3.607466 2.184402 3.856964 5.034555 4.134247 4.039722 1.106465 5.417093 2.587420 2.470078 4.728392 3.703284 5.500294 5.955734 4.812943 4.153588 5.136130 4.024008 3.840438 1.784678 0.000000 3.512004 4.271874 3.553279 2.934370 2.199942 4.158004 5.117739 4.717278 2.908008 1.104761 5.005151 3.792031 2.506658 5.221028 3.877878 5.366118 6.130419 5.636881 4.732180 3.932207 3.169079 2.333701 1.787146 1.784382 0.000000 1.026397 2.951195 4.382901 2.120327 3.443410 4.327737 3.419027 4.345942 2.625512 4.454084 3.050602 5.418327 3.467561 5.174849 4.683578 2.904509 4.249560 5.375220 4.400758 2.384138 3.652457 2.962811 4.893516 5.371318 4.309133 0.000000 1.025159 2.934527 3.550357 2.125224 2.691138 4.061276 2.792078 3.237920 3.360586 3.955578 3.547742 4.497372 2.267317 4.882468 4.660687 2.180638 3.801871 4.296165 2.961103 3.617618 4.270704 3.621949 4.677295 4.610385 3.985601 1.701100 0.000000 C9H17N 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,4,1/rA:27NCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3s4;s2s3;s2;s3s7;s4;s5;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7621500 1.3712319 1.1156082 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= 4465 NPrTT= 21997 LenC2= 4413 LenP2D= 15957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.31D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 134 134 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -407.046224533287 -407.114999398075 -0.068774864788 -407.323219607519 -0.208220209444 -407.324377847600 -0.001158240081 -407.326399117793 -0.002021270193 -407.326406726887 -0.000007609095 -407.326409737705 -0.000003010818 -407.326471493060 -0.000061755354 -407.326471782500 -0.000000289440 -407.326471777782 0.000000004718 -407.326471824226 -0.000000046444 -407.326471824737 -0.000000000511 -407.326471824786 -0.000000000049 -407.326471824794 -0.000000000008 -407.326471825 14 4.050777958941e+02 -2.140110503212e+03 7.303486872479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215231. IVT= 74576 IEndB= 74576 NGot= 4160749568 MDV= 4119764458 LenX= 4119764458 LenY= 4119746061 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= 9045 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148474. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.41D-15 1.19D-09 XBig12= 8.40D+01 1.94D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.41D-15 1.19D-09 XBig12= 4.09D+00 2.39D-01. 81 vectors produced by pass 2 Test12= 4.41D-15 1.19D-09 XBig12= 4.82D-03 6.68D-03. 81 vectors produced by pass 3 Test12= 4.41D-15 1.19D-09 XBig12= 8.23D-07 8.67D-05. 31 vectors produced by pass 4 Test12= 4.41D-15 1.19D-09 XBig12= 3.71D-11 5.63D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.19D-09 XBig12= 1.78D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 358 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.075 0.201 97.352 -1.493 -0.158 90.308 153.189 2.858 155.235 -0.914 1.514 155.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733S 2017-05-10T18:56:19.000+02:00 -13.96198 -9.92562 -9.88901 -9.88811 -9.88670 -9.88392 -9.88359 -9.88144 -9.87264 -9.87190 -0.80803 -0.75896 -0.68026 -0.65396 -0.62149 -0.60707 -0.56997 -0.50323 -0.48707 -0.45975 -0.44026 -0.42804 -0.42063 -0.39608 -0.36321 -0.35185 -0.33450 -0.33121 -0.32745 -0.32278 -0.30919 -0.29381 -0.28808 -0.27736 -0.27335 -0.26242 -0.25729 -0.24276 -0.16553 0.06389 0.08640 0.09237 0.10460 0.10934 0.11456 0.12151 0.13429 0.13949 0.14482 0.14634 0.15704 0.15992 0.16384 0.17771 0.18666 0.19403 0.19604 0.20149 0.20699 0.21436 0.22834 0.23381 0.24437 0.25589 0.26613 0.26966 0.28065 0.29083 0.29771 0.31099 0.33988 0.34191 0.36145 0.36291 0.38268 0.40472 0.41416 0.41813 0.43531 0.44862 0.45190 0.46214 0.46647 0.48460 0.49252 0.50147 0.51565 0.53094 0.55112 0.57193 0.58089 0.61160 0.64230 0.68994 0.69785 0.75403 0.82947 0.86090 0.91092 0.92091 0.94295 0.96645 0.98677 1.00504 1.02062 1.05359 1.06444 1.07974 1.09876 1.11580 1.13012 1.13539 1.16409 1.18156 1.20068 1.21178 1.23572 1.25352 1.32855 1.36061 1.39041 1.47123 1.52132 1.55976 22.46377 22.59078 22.59440 22.63488 22.67087 22.67969 22.69286 22.70199 22.71863 31.53162 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.640049 -0.178655 -0.148519 0.343106 -0.090994 -0.540797 -0.475967 -0.495005 -0.767725 -0.764084 0.229209 0.227406 0.200991 0.219238 0.226534 0.191694 0.224368 0.225094 0.206967 0.201626 0.212257 0.233898 0.212071 0.212218 0.222439 0.253817 0.258861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.127371 0.050554 0.078887 0.343106 0.109997 -0.095025 -0.059905 -0.062943 -0.119943 -0.117356 0.00000 3.85124100e-01 -1.76159886e-01 1.39181373e-01 1.02074985e+02 2.00851049e-01 9.73524774e+01 -1.49325411e+00 -1.57947613e-01 9.03080156e+01 -18.8641 -0.0007 -0.0006 -0.0005 4.7693 27.6014 90.8496 204.8078 238.9179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.6462 204.7943 238.9158 242.1185 263.3466 270.0811 298.9256 312.9808 363.3861 411.3125 428.0129 469.5514 477.7621 570.3686 600.6741 672.7119 727.4503 748.2226 800.4749 815.0572 871.4345 896.9856 910.0105 932.3697 945.6132 961.3344 972.8841 987.0922 1010.2803 1038.0614 1052.9844 1059.9919 1083.3469 1097.8800 1120.5476 1147.7447 1163.5389 1188.1094 1204.0040 1223.4749 1233.5992 1260.8907 1271.9810 1283.5006 1296.7720 1307.2263 1318.2974 1347.4248 1376.1513 1388.6902 1462.3766 1465.3998 1468.6835 1476.3591 1483.8424 1488.3269 1497.3735 1635.8412 2973.2713 2976.3432 2979.7017 2988.2546 3004.0652 3005.3423 3032.6534 3040.6637 3049.4305 3061.0819 3064.3794 3067.4691 3074.2684 3075.9529 3102.8389 3435.5324 3568.9493 2.6953 1.1925 1.7995 1.3414 2.1287 1.2886 1.7367 1.8097 2.5712 2.4956 2.2887 2.1986 2.4707 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