Gaussian 09 GINC-KIMIK2073 CBGUSER 000232616 EM64L-G09RevD.01 20-Dec-2017 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 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,14,12,13,10,11,5,6,8,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s3;s4;s7;s8;s8;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12885.inp" -scrdir="/scratch/" chk=000232616.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 000232616 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 6 3 5 21 6 7 15 5 8 16 17 18 19 20 9 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.4537 1.4415 1.4941 1.4942 1.0272 1.5456 1.5447 1.1231 1.5445 1.5102 1.1145 1.1115 1.1108 1.1036 1.1048 1.5243 1.1091 1.1077 1.4029 1.401 1.0955 1.0963 1.0971 1.3972 1.0882 1.3977 1.0923 1.3991 1.0884 1.3983 1.0885 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 2 6 6 7 1 1 1 5 5 8 2 2 2 4 4 17 1 1 1 3 3 19 3 3 3 9 9 22 4 4 10 7 7 7 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 5 21 21 6 7 15 7 15 15 5 8 16 8 16 16 4 17 18 17 18 18 3 19 20 19 20 20 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 112.3423 112.5936 109.4293 109.0356 107.9876 114.8502 105.8622 110.4953 108.4543 108.9368 109.0551 105.7789 107.5534 111.3948 111.0066 111.8078 108.555 113.4026 108.0303 109.5602 109.9646 107.2885 111.6229 102.0942 108.8928 112.8024 110.9889 110.0628 112.8174 109.4251 109.1923 110.4358 109.5436 105.1351 119.2444 120.8267 119.928 112.1056 111.8069 110.9031 107.6125 106.9534 107.1921 119.861 120.2821 119.8567 119.9752 119.2982 120.7223 120.1929 119.855 119.9519 120.1223 119.843 120.0348 119.9197 120.0117 120.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 5 5 5 21 21 21 3 3 3 21 21 21 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 1 1 1 8 8 8 16 16 16 1 1 5 5 16 16 3 3 3 22 22 22 23 23 23 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 8 16 3 19 20 6 7 15 6 7 15 4 17 18 4 17 18 1 19 20 1 19 20 1 19 20 9 22 23 9 22 23 9 22 23 2 17 18 2 17 18 2 17 18 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 60.2345 -179.8545 -60.2323 -59.3292 179.921 63.5522 -55.6644 68.1189 -171.6565 -177.0893 -53.306 66.9186 58.2652 -63.7459 177.4759 179.914 57.9029 -60.8754 54.828 169.104 -66.8494 -71.5467 42.7293 166.7759 169.1144 -76.6096 47.437 63.2015 -60.1676 -174.7437 -174.3573 62.2735 -52.3025 -55.3106 -178.6798 66.7441 -58.1629 66.1623 -176.152 -174.542 -50.2168 67.4689 60.1592 -175.5155 -57.8299 159.5864 -20.7581 -82.0489 97.6066 42.8025 -137.542 -65.6481 55.3005 174.8779 57.1586 178.1072 -62.3154 172.4951 -66.5563 53.0211 179.39 -0.7612 -0.2686 179.5801 -179.6189 1.122 0.0343 -179.2248 0.2435 -179.9302 -179.6059 0.2204 0.2263 -179.7152 179.4747 -0.4668 0.0164 179.8621 -179.8097 0.036 -0.252 179.9024 179.6894 -0.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6533 LenP2D= 22048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00226 0.00455 0.00578 0.00681 0.00985 0.01489 0.01728 0.02069 0.02086 0.02100 0.02107 0.02108 0.02114 0.02115 0.02117 0.03366 0.03482 0.04288 0.04591 0.04794 0.04830 0.05124 0.05437 0.05519 0.05584 0.05903 0.05996 0.06375 0.08298 0.08439 0.08673 0.08964 0.09763 0.11548 0.11827 0.12345 0.13080 0.15840 0.15973 0.15979 0.15987 0.15999 0.16000 0.16000 0.16045 0.16382 0.16740 0.19705 0.21262 0.21993 0.22029 0.22434 0.23803 0.24545 0.26340 0.26880 0.28372 0.29957 0.30412 0.31412 0.31905 0.32222 0.32457 0.32507 0.32630 0.32861 0.33080 0.33301 0.33376 0.34045 0.34209 0.34272 0.34580 0.34991 0.35011 0.35027 0.35138 0.37146 0.39764 0.41659 0.42108 0.43116 0.45325 0.45818 0.45868 0.48148 RFO step: Lambda=-1.08432107D-07. 1 2 3 0.00175272 0.00000159 0.00000000 0.00000097 0.00000011 0.00000011 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 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 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 2.79571 2.78834 2.80836 2.79314 1.93949 2.91955 2.94708 2.09767 2.93068 2.86728 2.10328 2.10892 2.08870 2.08451 2.09830 2.91474 2.09203 2.09559 2.67845 2.67691 2.09121 2.09303 2.08812 2.66957 2.07443 2.67077 2.06759 2.67338 2.07115 2.67280 2.07149 2.07110 1.93177 1.99552 1.97569 1.97734 1.86365 2.01589 1.86718 1.94680 1.87648 1.88785 1.90091 1.89520 1.89695 1.95829 1.87963 1.93182 1.89804 1.99448 1.90205 1.88109 1.90702 1.87980 1.94749 1.83380 1.90871 1.94549 1.90830 1.91883 1.97880 1.90988 1.88378 1.92213 1.90927 1.85555 2.08786 2.11475 2.07984 1.94665 1.94399 1.93831 1.88203 1.87068 1.87886 2.10485 2.08894 2.08937 2.09916 2.07318 2.11055 2.09489 2.09276 2.09550 2.10053 2.09014 2.09251 2.08706 2.09739 2.09871 1.04222 -3.10371 -1.00104 -1.05892 3.11351 1.05458 -0.99252 1.18329 -2.99758 2.99104 -1.11634 0.98598 1.02191 -1.08037 3.09928 -2.96245 1.21846 -0.88507 0.98450 3.02879 -1.12924 -1.23293 0.81136 2.93651 2.98328 -1.25562 0.86953 0.92993 -1.22326 3.04769 3.06191 0.90873 -1.10351 -1.16111 2.96889 0.95665 -1.00068 1.17028 -3.07494 -3.09943 -0.92847 1.10950 1.05356 -3.05867 -1.02069 2.70933 -0.47378 -1.47179 1.62828 0.62840 -2.55472 -1.12511 0.97862 3.07263 1.02135 3.12507 -1.06410 3.05469 -1.12477 0.96924 3.09253 -0.05729 -0.00838 3.12499 -3.09682 0.07064 0.00344 -3.11229 0.00543 3.13875 -3.12794 0.00539 0.00444 -3.13370 3.11961 -0.01853 0.00251 3.13623 -3.13080 0.00292 -0.00742 -3.14114 3.13071 -0.00301 0.00005 0.00004 0.00005 0.00003 0.00000 -0.00003 -0.00007 0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00014 -0.00001 0.00034 0.00013 0.00006 -0.00019 -0.00027 0.00008 0.00004 -0.00023 0.00005 -0.00005 -0.00001 0.00000 0.00002 0.00013 -0.00008 0.00000 -0.00009 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00008 0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00043 -0.00045 -0.00013 -0.00025 -0.00030 0.00009 0.00008 0.00052 -0.00030 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-0.00016 -0.00017 -0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00005 0.00000 -0.00003 2.79601 2.78846 2.80868 2.79336 1.93955 2.91939 2.94670 2.09772 2.93069 2.86704 2.10328 2.10886 2.08870 2.08450 2.09830 2.91492 2.09198 2.09562 2.67835 2.67698 2.09120 2.09298 2.08811 2.66953 2.07443 2.67066 2.06762 2.67332 2.07113 2.67279 2.07148 2.07108 1.93134 1.99494 1.97539 1.97713 1.86323 2.01596 1.86713 1.94723 1.87631 1.88797 1.90097 1.89504 1.89690 1.95853 1.87932 1.93204 1.89798 1.99439 1.90209 1.88120 1.90688 1.87992 1.94759 1.83366 1.90872 1.94559 1.90813 1.91895 1.97885 1.91029 1.88368 1.92203 1.90895 1.85561 2.08816 2.11446 2.07983 1.94669 1.94389 1.93816 1.88214 1.87063 1.87902 2.10485 2.08890 2.08941 2.09918 2.07314 2.11057 2.09490 2.09275 2.09551 2.10049 2.09019 2.09250 2.08709 2.09738 2.09869 1.04202 -3.10368 -1.00086 -1.05930 3.11305 1.05406 -0.99358 1.18249 -2.99822 2.99116 -1.11595 0.98652 1.02270 -1.07963 3.09990 -2.96289 1.21798 -0.88569 0.98566 3.02989 -1.12804 -1.23184 0.81240 2.93765 2.98409 -1.25486 0.87039 0.93014 -1.22326 3.04746 3.06196 0.90856 -1.10391 -1.16096 2.96883 0.95636 -1.00101 1.16988 -3.07520 -3.09974 -0.92886 1.10925 1.05304 -3.05926 -1.02116 2.70652 -0.47668 -1.47449 1.62549 0.62561 -2.55759 -1.12458 0.97924 3.07329 1.02236 3.12619 -1.06295 3.05553 -1.12383 0.97022 3.09242 -0.05735 -0.00839 3.12502 -3.09675 0.07089 0.00343 -3.11212 0.00545 3.13875 -3.12795 0.00535 0.00447 -3.13368 3.11945 -0.01870 0.00250 3.13625 -3.13078 0.00296 -0.00745 -3.14119 3.13070 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000016 0.007849 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201306e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 6 3 5 21 6 7 15 5 8 16 17 18 19 20 9 22 23 10 11 24 25 26 12 27 13 28 14 29 14 30 31 1.4794 1.4755 1.4861 1.4781 1.0263 1.545 1.5595 1.11 1.5509 1.5173 1.113 1.116 1.1053 1.1031 1.1104 1.5424 1.1071 1.1089 1.4174 1.4166 1.1066 1.1076 1.105 1.4127 1.0977 1.4133 1.0941 1.4147 1.096 1.4144 1.0962 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 4 3 3 5 2 2 2 6 6 7 1 1 1 5 5 8 2 2 2 4 4 17 1 1 1 3 3 19 3 3 3 9 9 22 4 4 10 7 7 7 24 24 25 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 5 21 21 6 7 15 7 15 15 5 8 16 8 16 16 4 17 18 17 18 18 3 19 20 19 20 20 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 110.682 114.3349 113.1985 113.2934 106.7792 115.5021 106.9817 111.5436 107.5144 108.1661 108.9144 108.5869 108.6873 112.2018 107.6951 110.6849 108.7497 114.2752 108.9793 107.7783 109.2641 107.7046 111.583 105.0689 109.3612 111.4681 109.3378 109.9408 113.3768 109.4282 107.9325 110.1298 109.3932 106.3154 119.6255 121.1662 119.1662 111.5348 111.3822 111.0567 107.8326 107.1822 107.6508 120.5988 119.6872 119.7123 120.2729 118.7843 120.9259 120.0285 119.9063 120.0635 120.3514 119.7563 119.892 119.5798 120.1715 120.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 5 5 5 21 21 21 3 3 3 21 21 21 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 1 1 1 8 8 8 16 16 16 1 1 5 5 16 16 3 3 3 22 22 22 23 23 23 4 4 11 11 4 4 10 10 8 8 27 27 8 8 28 28 10 10 29 29 11 11 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 8 16 3 19 20 6 7 15 6 7 15 4 17 18 4 17 18 1 19 20 1 19 20 1 19 20 9 22 23 9 22 23 9 22 23 2 17 18 2 17 18 2 17 18 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 59.7145 -177.8297 -57.3556 -60.6718 178.3907 60.423 -56.8672 67.7974 -171.7484 171.3738 -63.9615 56.4926 58.551 -61.9007 177.5757 -169.7357 69.8126 -50.7111 56.4075 173.5367 -64.7009 -70.6418 46.4873 168.2497 170.9291 -71.9417 49.8207 53.281 -70.0876 174.62 175.4347 52.0662 -63.2263 -66.5268 170.1046 54.8122 -57.3349 67.0518 -176.1809 -177.5843 -53.1976 63.5696 60.3647 -175.2486 -58.4814 155.233 -27.1458 -84.3276 93.2935 36.0044 -146.3745 -64.4638 56.0708 176.0489 58.5188 179.0535 -60.9685 175.0207 -64.4447 55.5334 177.1889 -3.2824 -0.48 179.0486 -177.4346 4.0473 0.1973 -178.3209 0.311 179.8373 -179.2175 0.3088 0.2545 -179.5476 178.7405 -1.0616 0.1437 179.6926 -179.3819 0.1671 -0.4254 -179.974 179.3764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,7,14,12,13,10,11,5,6,8,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s3;s4;s7;s8;s8;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839683 0.000000 2.471634 1.494084 0.000000 1.453702 2.467119 2.910996 0.000000 2.442251 1.494200 2.486023 1.544454 0.000000 1.441515 2.459170 1.545625 2.405079 2.873289 0.000000 3.084491 2.560899 1.544708 3.725871 3.132134 2.539090 0.000000 2.363897 3.815592 4.271456 1.510224 2.523461 3.685734 4.763837 0.000000 4.501121 3.119698 2.556507 4.870665 3.872394 3.909594 1.524278 5.894104 0.000000 3.657603 4.612035 5.366419 2.513793 3.269790 4.869588 5.979363 1.402931 6.973795 0.000000 2.671974 4.663394 4.781617 2.532225 3.430196 4.101770 4.894175 1.401024 6.098470 2.427415 0.000000 4.760115 5.923280 6.623340 3.800415 4.510769 6.082855 7.067386 2.423305 8.051851 1.397222 2.797598 0.000000 4.054343 5.965180 6.161661 3.813566 4.630465 5.489323 6.180840 2.423425 7.311471 2.799271 1.397654 2.421677 0.000000 4.920419 6.501065 6.962788 4.309499 5.073369 6.343346 7.155646 2.799390 8.202202 2.424058 2.422872 1.399127 1.398317 0.000000 3.413360 2.100233 1.123118 3.853020 3.414768 2.179301 2.184845 5.289385 2.766789 6.315423 5.862069 7.620027 7.250851 8.027532 0.000000 2.081508 2.734254 3.282493 1.114519 2.204903 2.639202 4.422724 2.184835 5.529326 2.742393 3.366945 4.098398 4.539186 4.832640 3.990826 0.000000 2.745801 2.187988 2.827887 2.184070 1.111476 3.330805 2.884352 2.697769 3.528842 3.561425 3.200617 4.580242 4.309642 4.892937 3.854143 3.117127 0.000000 3.404762 2.119866 3.427431 2.188746 1.110756 3.861581 4.126315 2.840061 4.631428 3.092167 3.948038 4.303793 4.955729 5.102420 4.207631 2.532434 1.789679 0.000000 1.990585 3.438219 2.220115 3.290318 3.831589 1.103565 2.699448 4.352893 4.139528 5.633932 4.457541 6.735543 5.789991 6.803646 2.662974 3.597449 4.084863 4.875638 0.000000 2.080867 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85938 0.94035 0.91643 1.03313 1.20851 1.19231 0.23429 0.39432 0.36361 1.15944 0.83088 0.83991 0.78071 0.89905 1.17232 0.95000 0.07973 0.44007 0.12945 1.17439 0.81413 0.73203 0.55222 0.89200 0.85936 0.83001 0.14416 0.10893 0.01734 1.17440 0.81396 0.74278 0.60078 0.87353 0.88047 0.81360 0.02892 0.10974 0.05303 1.17434 0.81419 0.73225 0.63068 0.79866 0.93524 0.89572 0.07479 0.26030 0.16600 1.17439 0.81407 0.74682 0.60839 0.73203 0.95638 0.90955 0.06506 0.21476 0.12975 1.17427 0.81427 0.72428 0.59615 0.90337 0.87556 0.89043 0.13645 0.11799 0.13149 1.17436 0.81389 0.75628 0.41226 0.89697 0.90922 0.79909 -0.13016 -0.17765 0.13811 1.17422 0.81434 0.72501 0.68025 0.90149 0.92462 0.89678 0.18208 0.24419 0.16694 1.17434 0.81403 0.75085 0.53691 0.91550 0.92196 0.79743 0.06529 0.22186 0.23341 1.17436 0.81399 0.75212 0.55056 0.93195 0.90776 0.78850 0.11128 0.14020 0.22493 1.17438 0.81412 0.75540 0.50637 0.92193 0.91111 0.78926 0.08851 0.04713 0.22667 1.17438 0.81410 0.75509 0.50925 0.91377 0.92297 0.78496 -0.01814 0.15966 0.21220 1.17439 0.81414 0.75538 0.51802 0.92995 0.90350 0.78804 0.14214 0.01876 0.20186 0.51083 0.28319 0.51237 0.26796 0.51327 0.27370 0.51290 0.25608 0.51623 0.27531 0.51703 0.27887 0.51010 0.23469 0.51235 0.26376 0.51355 0.28666 0.51621 0.28027 0.51436 0.26920 0.51356 0.25733 0.52051 0.24148 0.51252 0.21160 0.52013 0.25282 0.51996 0.25228 0.51997 0.25050 -1.4274 -0.2764 1.2356 1.9080 -75.8150 -83.0339 -85.2565 2.0828 2.1356 1.8288 5.5535 -1.6654 -3.8881 2.0828 2.1356 1.8288 37.1277 -5.3757 -4.5549 26.8135 -8.0365 4.8077 -6.3708 6.7924 -6.0549 6.4917 -3474.3113 -584.1113 -481.7001 -46.5310 87.6787 -4.3095 -4.9406 24.9017 -2.8992 -696.8766 -703.1664 -171.4679 21.1011 12.0305 -8.4529 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 0 174.13449999999995 AuxInfo=1/0/N:9,7,14,12,13,10,11,5,6,8,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s3;s4;s7;s8;s8;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842677 0.000000 2.498239 1.486118 0.000000 1.479426 2.462406 2.935614 0.000000 2.466030 1.478067 2.490685 1.550851 0.000000 1.475526 2.433328 1.544961 2.430601 2.877791 0.000000 3.121705 2.576113 1.559527 3.770356 3.164897 2.566816 0.000000 2.433491 3.823306 4.331179 1.517297 2.546696 3.756697 4.866974 0.000000 4.484901 3.071896 2.592298 4.804395 3.755531 3.953102 1.542414 5.842945 0.000000 3.722285 4.632099 5.424053 2.537191 3.330507 4.917184 6.101306 1.417377 6.937173 0.000000 2.796363 4.681303 4.883289 2.556070 3.431642 4.255810 5.023396 1.416559 6.048917 2.443885 0.000000 4.861668 5.951755 6.708004 3.841070 4.570044 6.174781 7.221053 2.458257 8.021149 1.412673 2.826909 0.000000 4.192353 5.990499 6.278457 3.851570 4.644580 5.660269 6.336764 2.454100 7.268054 2.819840 1.413309 2.444849 0.000000 5.053869 6.534524 7.075347 4.358506 5.115772 6.489950 7.325334 2.842120 8.169604 2.448924 2.453177 1.414694 1.414382 0.000000 3.425900 2.098651 1.110037 3.867177 3.409418 2.156689 2.178014 5.330178 2.875002 6.345067 5.954045 7.676553 7.356382 8.120006 0.000000 2.117226 2.684267 3.274648 1.113007 2.166386 2.646366 4.439091 2.175779 5.453089 2.710051 3.412275 4.099004 4.591396 4.870781 3.974267 0.000000 2.747853 2.187789 2.840694 2.169675 1.115995 3.339892 2.925133 2.718474 3.386054 3.647231 3.165952 4.664577 4.299676 4.938195 3.859593 3.077671 0.000000 3.420218 2.113998 3.428722 2.181255 1.105291 3.856401 4.155769 2.819873 4.497253 3.119735 3.891855 4.313086 4.901628 5.078876 4.202417 2.477081 1.793698 0.000000 2.059187 3.410915 2.202522 3.349316 3.863982 1.103075 2.732145 4.491257 4.223761 5.741192 4.716156 6.907308 6.079638 7.054985 2.590662 3.628427 4.135981 4.894239 0.000000 2.120478 2.707672 2.180815 2.679626 3.275239 1.110374 3.514917 4.056934 4.761976 4.995862 4.802832 6.319888 6.166187 6.822321 2.415548 2.409648 4.008155 4.051866 1.812500 0.000000 3.833570 1.026336 2.112714 3.383141 2.106610 3.360944 2.875502 4.628002 2.825031 5.318889 5.470218 6.592402 6.716301 7.206494 2.411588 3.587490 2.598090 2.401262 4.254117 3.615976 0.000000 2.744688 2.920241 2.192313 3.412047 2.961117 2.745154 1.107054 4.224586 2.186299 5.523891 4.146089 6.511916 5.392745 6.459801 3.089051 4.291583 2.429599 3.987029 2.906520 3.807884 3.360150 0.000000 3.564901 3.490833 2.174130 4.516372 4.158536 2.811531 1.108940 5.607531 2.178232 6.911418 5.637521 8.015775 6.947089 8.034680 2.447914 5.124265 3.955152 5.188169 2.535136 3.747739 3.828207 1.773436 0.000000 4.597936 2.820242 2.903437 4.578304 3.283472 4.291600 2.203797 5.507103 1.106621 6.453326 5.810117 7.495427 6.951378 7.718058 3.337829 5.240650 2.848035 3.820528 4.788145 5.031101 2.372012 2.539605 3.109162 0.000000 5.106506 3.341957 2.836201 5.415900 4.354159 4.294805 2.202606 6.606453 1.107585 7.645653 6.952031 8.813751 8.220731 9.072520 2.678755 5.891118 4.209125 5.015055 4.547449 4.929801 2.921418 3.115087 2.565882 1.789428 0.000000 5.175536 4.117268 3.549984 5.608196 4.618582 4.759251 2.196532 6.493981 1.104986 7.639315 6.487281 8.616392 7.615302 8.608428 3.848369 6.361435 4.047843 5.367740 4.856203 5.663114 3.890223 2.547116 2.502379 1.779906 1.786036 0.000000 4.088577 4.495590 5.467115 2.736347 3.372805 5.043472 6.361840 2.180636 7.122214 1.097742 3.439240 2.176678 3.917512 3.441684 6.263408 2.509833 3.957783 2.922139 5.975995 4.916616 5.112939 5.954091 7.207900 6.594540 7.703413 7.934113 0.000000 2.427172 4.573440 4.457165 2.750784 3.538338 3.810367 4.369412 2.167103 5.493502 3.429687 1.094124 3.920764 2.187227 3.449479 5.525735 3.716157 3.131296 4.253418 4.064894 4.542885 5.379842 3.425380 4.843594 5.425727 6.424225 5.831934 4.335137 0.000000 5.834022 6.703442 7.580632 4.713285 5.357748 7.081174 8.177065 3.448889 8.910703 2.177334 3.922891 1.096006 3.439782 2.180843 8.502292 4.802098 5.532894 4.922894 7.863580 7.121944 7.279449 7.515270 9.006788 8.317908 9.662047 9.540750 2.503221 5.016674 0.000000 4.825100 6.766673 6.897831 4.730346 5.472418 6.272563 6.751239 3.444923 7.678707 3.915997 2.176441 3.438842 1.096188 2.178868 7.985592 5.539667 4.981493 5.822052 6.538711 6.880443 7.480227 5.728497 7.261224 7.432618 8.685297 7.884686 5.013636 2.519758 4.346870 0.000000 6.117067 7.606106 8.151655 5.454415 6.171400 7.565083 8.339005 3.938095 9.145623 3.442873 3.446570 2.181978 2.182508 1.095977 9.204492 5.946644 5.938452 6.083052 8.092878 7.902854 8.248002 7.433568 9.035533 8.670414 10.077176 9.526169 4.347301 4.357574 2.514578 2.512767 0.000000 1.5667638 0.3416780 0.3340251 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6519 LenP2D= 21968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.375974911616 -596.458259473677 -0.082284562061 -596.613446181251 -0.155186707574 -596.616455109762 -0.003008928511 -596.621325465942 -0.004870356180 -596.621514024257 -0.000188558316 -596.621533259663 -0.000019235406 -596.621536481129 -0.000003221465 -596.621495532875 0.000040948253 -596.621495754177 -0.000000221301 -596.621495746627 0.000000007549 -596.621495814126 -0.000000067498 -596.621495816534 -0.000000002408 -596.621495816657 -0.000000000123 -596.621495816670 -0.000000000014 -596.621495816677 -0.000000000006 -596.621495817 16 5.939776367801e+02 -3.179709696264e+03 1.093503017845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61588091e-01 -1.08743474e-01 4.86103694e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007172108 -0.010561206 -0.003168922 0.004673969 -0.004842820 0.000805627 -0.006546410 0.005474714 -0.008613306 0.003497790 -0.003825359 0.002485117 -0.003520561 0.011692246 0.002316576 -0.007756637 0.000792280 -0.004479755 0.004050066 -0.004339221 -0.003331334 -0.006440482 0.010321767 -0.000830221 -0.002396972 -0.004642328 0.002473912 -0.000755549 0.003186085 0.001519579 -0.007389609 -0.007929713 -0.003557827 0.007227526 0.006147461 0.004815402 0.001825274 -0.008100381 -0.001814666 0.010062936 -0.003717456 0.001477974 0.006419536 -0.004966531 -0.000389965 0.000160128 0.000921386 0.006107418 0.002657740 -0.002003892 -0.002042622 -0.000426652 -0.001702582 -0.002763419 -0.007808004 0.003059692 0.000342980 -0.003203669 0.004399209 -0.000740433 -0.003322065 0.004343875 0.002337644 -0.001066044 0.000470031 0.000074112 -0.001502016 0.001386139 -0.000898681 0.002716342 0.002786979 0.006528877 -0.005560112 0.003624110 -0.002121123 -0.001023424 -0.005030241 0.001955693 -0.001657088 0.005809797 0.001026945 -0.000521639 0.000812919 -0.000753866 0.003906166 0.002999138 0.001968885 0.001270647 -0.004799508 -0.001373850 0.005256704 -0.001766589 0.000643249 0.011692246 0.004451168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.627783852950 -596.627976488949 -0.000192635999 -596.627976868312 -0.000000379362 -596.627993355079 -0.000016486768 -596.627993236018 0.000000119061 -596.627993707554 -0.000000471536 -596.627993741298 -0.000000033744 -596.627993764974 -0.000000023676 -596.627993765326 -0.000000000352 -596.627993765372 -0.000000000046 -596.627993765377 -0.000000000004 -596.627993765 11 5.935007169637e+02 -3.163947081671e+03 1.085955442779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.757295 -13.980968 -9.947085 -9.935396 -9.927531 -9.920237 -9.908479 -9.901984 -9.901277 -9.900618 -9.900021 -9.895320 -9.889497 -9.886376 -0.930629 -0.820273 -0.772212 -0.719286 -0.687877 -0.668013 -0.653792 -0.616580 -0.584148 -0.553596 -0.539090 -0.523263 -0.487604 -0.467085 -0.449222 -0.424782 -0.417712 -0.399796 -0.392810 -0.385539 -0.382433 -0.375735 -0.366296 -0.363623 -0.348871 -0.341974 -0.321878 -0.313584 -0.310100 -0.297628 -0.294636 -0.292477 -0.288080 -0.252924 -0.220403 -0.216399 -0.202023 -0.168583 -0.033475 -0.031090 0.045520 0.072652 0.090871 0.094887 0.099419 0.108635 0.116881 0.121245 0.130410 0.134683 0.143261 0.144160 0.145949 0.151728 0.157716 0.165215 0.170761 0.172591 0.181235 0.184554 0.194490 0.204492 0.206376 0.219457 0.226916 0.229546 0.230960 0.244099 0.257251 0.269500 0.281332 0.286227 0.288920 0.295387 0.306123 0.313856 0.325247 0.334567 0.343076 0.344643 0.354407 0.358605 0.367290 0.376271 0.380438 0.389021 0.402802 0.405986 0.414951 0.417283 0.428474 0.435169 0.440517 0.452015 0.457690 0.474109 0.495109 0.497128 0.506383 0.511904 0.535405 0.550708 0.583743 0.612474 0.631456 0.639630 0.645804 0.666904 0.681184 0.737444 0.752028 0.808030 0.822351 0.863806 0.867337 0.907395 0.911209 0.918908 0.928249 0.948106 0.969236 0.975329 1.001342 1.011090 1.033899 1.050867 1.059630 1.077566 1.089318 1.108590 1.121430 1.137502 1.146056 1.169287 1.183112 1.187411 1.196850 1.242988 1.269738 1.314542 1.341539 1.380289 1.467752 1.472779 1.510367 1.795012 22.332650 22.478952 22.530921 22.561364 22.580523 22.600685 22.626926 22.659048 22.668255 22.676692 22.691282 22.784766 31.511902 41.566280 29.117562 22.049059 15.958263 15.958069 15.959500 15.957857 15.954404 15.955843 15.954974 15.956211 15.956043 15.954591 15.958107 15.957641 2.378178 1.840386 1.497402 1.481701 1.521519 1.602223 1.551379 1.640857 1.574577 1.394992 1.450079 1.470252 1.354567 1.097323 1.064797 1.444918 1.231608 1.189142 1.190783 1.324528 1.291465 1.139709 1.206307 1.467925 1.263019 1.179967 1.385292 1.069205 1.237752 1.371004 1.299909 1.328529 1.322410 1.969941 1.161796 1.301739 2.072049 1.733005 1.434104 1.396743 1.625141 1.346716 1.156003 1.374323 1.470563 1.200011 1.320272 1.209524 1.328033 1.099363 1.255621 1.324789 1.246013 1.632030 1.244016 1.121001 1.331774 1.345121 1.227546 1.195809 1.397462 1.484678 1.426462 1.421900 1.368877 1.368884 1.320584 1.160689 1.409993 1.457332 1.341337 1.433796 1.376977 1.548056 1.613678 1.526643 1.592301 1.726481 1.737895 1.472874 1.703403 1.764329 1.996343 1.655321 1.757859 1.842400 1.612686 1.870682 2.035194 2.247573 2.108472 1.950228 2.106110 2.243091 1.897345 2.013345 2.027281 1.933517 1.713309 1.784686 2.210808 1.794446 2.160311 2.463954 2.245633 2.224973 2.686852 2.019650 2.019506 2.808268 2.280819 2.595832 2.353680 2.940901 2.706938 2.924937 2.931979 2.933698 2.917601 2.971451 2.934277 2.943419 2.881578 2.924379 2.889042 3.039059 2.799898 2.714521 2.676296 2.787970 2.695788 2.767854 2.648356 2.672169 2.724191 2.619853 2.851321 2.783270 2.771128 2.904203 2.743368 3.055443 3.060321 3.294344 2.991215 5.290610 57.408814 57.413550 57.413956 57.406220 57.405561 57.393512 57.393117 57.383518 57.390565 57.387147 57.396140 57.382119 80.072315 105.843921 5.935007169637D+02 PT1626.700S 2017-12-20T01:32:08.000+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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274661 -0.281564 -0.124583 -0.091210 -0.482170 -0.351216 -0.364266 0.407639 -0.709930 -0.431584 -0.395634 -0.234881 -0.228231 -0.246172 0.205976 0.219669 0.213035 0.231026 0.208467 0.204105 0.255203 0.223897 0.199792 0.203513 0.216443 0.229113 0.238008 0.275882 0.227050 0.227761 0.229523 0.00000 -9.92024 -9.90848 -9.90198 -9.90128 -9.90062 -9.90002 -9.89532 -9.88950 -9.88638 -0.93063 -0.82027 -0.77221 -0.71929 -0.68788 -0.66801 -0.65379 -0.61658 -0.58415 -0.55360 -0.53909 -0.52326 -0.48760 -0.46709 -0.44922 -0.42478 -0.41771 -0.39980 -0.39281 -0.38554 -0.38243 -0.37574 -0.36630 -0.36362 -0.34887 -0.34197 -0.32188 -0.31358 -0.31010 -0.29763 -0.29464 -0.29248 -0.28808 -0.25292 -0.22040 -0.21640 -0.20202 -0.16858 -0.03347 -0.03109 0.04552 0.07265 0.09087 0.09489 0.09942 0.10863 0.11688 0.12125 0.13041 0.13468 0.14326 0.14416 0.14595 0.15173 0.15772 0.16521 0.17076 0.17259 0.18124 0.18455 0.19449 0.20449 0.20638 0.21946 0.22692 0.22955 0.23096 0.24410 0.25725 0.26950 0.28133 0.28623 0.28892 0.29539 0.30612 0.31386 0.32525 0.33457 0.34308 0.34464 0.35441 0.35861 0.36729 0.37627 0.38044 0.38902 0.40280 0.40599 0.41495 0.41728 0.42847 0.43517 0.44052 0.45202 0.45769 0.47411 0.49511 0.49713 0.50638 0.51190 0.53540 0.55071 0.58374 0.61247 0.63146 0.63963 0.64580 0.66690 0.68118 0.73744 0.75203 0.80803 0.82235 0.86381 0.86734 0.90740 0.91121 0.91891 0.92825 0.94811 0.96924 0.97533 1.00134 1.01109 1.03390 1.05087 1.05963 1.07757 1.08932 1.10859 1.12143 1.13750 1.14606 1.16929 1.18311 1.18741 1.19685 1.24299 1.26974 1.31454 1.34154 1.38029 1.46775 1.47278 1.51037 1.79501 22.33265 22.47895 22.53092 22.56136 22.58052 22.60068 22.62693 22.65905 22.66825 22.67669 22.69128 22.78477 31.51190 41.56628 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 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 -18.75729 -13.98097 -9.94709 -9.93540 -9.92753 -9.92024 -9.90848 -9.90198 -9.90128 -9.90062 -9.90002 -9.89532 -9.88950 -9.88638 -0.93063 -0.82027 -0.77221 -0.71929 -0.68788 -0.66801 -0.65379 -0.61658 -0.58415 -0.55360 -0.53909 -0.52326 -0.48760 -0.46709 -0.44922 -0.42478 -0.41771 -0.39980 -0.39281 -0.38554 -0.38243 -0.37574 -0.36630 -0.36362 -0.34887 -0.34197 -0.32188 -0.31358 -0.31010 -0.29763 -0.29464 -0.29248 -0.28808 -0.25292 -0.22040 -0.21640 -0.20202 -0.16858 -0.03347 -0.03109 0.04552 0.07265 0.09087 0.09489 0.09942 0.10863 0.11688 0.12125 0.13041 0.13468 0.14326 0.14416 0.14595 0.15173 0.15772 0.16521 0.17076 0.17259 0.18124 0.18455 0.19449 0.20449 0.20638 0.21946 0.22692 0.22955 0.23096 0.24410 0.25725 0.26950 0.28133 0.28623 0.28892 0.29539 0.30612 0.31386 0.32525 0.33457 0.34308 0.34464 0.35441 0.35861 0.36729 0.37627 0.38044 0.38902 0.40280 0.40599 0.41495 0.41728 0.42847 0.43517 0.44052 0.45202 0.45769 0.47411 0.49511 0.49713 0.50638 0.51190 0.53540 0.55071 0.58374 0.61247 0.63146 0.63963 0.64580 0.66690 0.68118 0.73744 0.75203 0.80803 0.82235 0.86381 0.86734 0.90740 0.91121 0.91891 0.92825 0.94811 0.96924 0.97533 1.00134 1.01109 1.03390 1.05087 1.05963 1.07757 1.08932 1.10859 1.12143 1.13750 1.14606 1.16929 1.18311 1.18741 1.19685 1.24299 1.26974 1.31454 1.34154 1.38029 1.46775 1.47278 1.51037 1.79501 22.33265 22.47895 22.53092 22.56136 22.58052 22.60068 22.62693 22.65905 22.66825 22.67669 22.69128 22.78477 31.51190 41.56628 0.58057 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 -0.11823 0.03455 0.01194 0.00600 0.01549 0.00080 -0.01430 0.03956 0.00469 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85933 0.94399 0.93064 1.02096 1.20388 1.17863 0.24722 0.39861 0.36626 1.15932 0.83108 0.82783 0.75486 0.90830 1.17731 0.96857 0.08939 0.43709 0.15905 1.17439 0.81414 0.73306 0.54720 0.89016 0.86421 0.82617 0.13314 0.11766 0.01894 1.17443 0.81395 0.74064 0.61336 0.86559 0.88621 0.80268 0.02411 0.12709 0.04933 1.17433 0.81420 0.73237 0.62543 0.80099 0.93474 0.89493 0.06720 0.25635 0.16334 1.17442 0.81407 0.74544 0.61818 0.72939 0.94110 0.91166 0.06730 0.19892 0.13550 1.17430 0.81427 0.72400 0.60485 0.90855 0.87283 0.87502 0.15294 0.12280 0.10390 1.17439 0.81392 0.75535 0.42870 0.89166 0.90728 0.78902 -0.13525 -0.19979 0.15198 1.17425 0.81437 0.72342 0.69060 0.90163 0.91797 0.88245 0.20148 0.24504 0.16016 1.17438 0.81405 0.75036 0.55445 0.90660 0.92074 0.78704 0.06844 0.21250 0.23854 1.17439 0.81401 0.75210 0.56072 0.92313 0.90761 0.78065 0.11494 0.13839 0.22972 1.17442 0.81415 0.75516 0.51827 0.91320 0.91044 0.77985 0.08608 0.04354 0.23363 1.17442 0.81414 0.75492 0.52258 0.90415 0.92282 0.77560 -0.01228 0.14947 0.21785 1.17442 0.81417 0.75512 0.53163 0.92292 0.90049 0.77841 0.13934 0.01117 0.21493 0.51619 0.27274 0.51324 0.27367 0.51201 0.28020 0.51481 0.25468 0.51603 0.27573 0.51351 0.28489 0.50587 0.22848 0.51239 0.26609 0.51332 0.29033 0.51115 0.27843 0.51054 0.28015 0.51050 0.26446 0.51622 0.25332 0.51250 0.21980 0.51642 0.26028 0.51632 0.26068 0.51614 0.25797 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281921 -0.312792 -0.119085 -0.097386 -0.463886 -0.335981 -0.353455 0.422749 -0.711375 -0.427107 -0.395678 -0.228743 -0.223682 -0.242612 0.211076 0.213090 0.207790 0.230514 0.208246 0.201599 0.265644 0.221524 0.196352 0.210426 0.209309 0.225042 0.230453 0.267694 0.223308 0.223004 0.225883 0.00000 -6.01921086e-01 6.75747493e-02 5.43558913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5299 0.1718 1.3816 2.0686 -74.4106 -82.0424 -86.3008 0.4854 2.4364 1.8845 6.5073 -1.1244 -5.3829 0.4854 2.4364 1.8845 34.9796 -0.9691 -4.2762 25.2461 -2.2965 5.0885 -7.8924 8.7687 -4.0270 4.6796 -3513.4741 -586.5875 -495.4356 -59.5699 75.8251 -12.5944 8.0244 4.8329 9.6064 -697.8171 -716.0779 -176.7893 26.6091 1.5925 -11.2264 0 -596.6279938 6.181E-9 3.752E-5 4.8380492,-0.8360004,-4.0020488,0.3608479,1.8114292,1.401084 C01 [X(C12H17N1O1)] -0.6019211 0.0675747 0.5435589 @ 0.000040591 -0.000112806 -0.000077951 0.000009373 0.000104898 0.000004644 -0.000042916 -0.000185932 -0.000044623 0.000074067 0.000013366 0.000062083 0.000016117 -0.000034825 0.000007408 -0.000052243 0.000079977 0.000047240 0.000095601 0.000087104 -0.000032591 -0.000028602 0.000063355 -0.000004784 -0.000052107 -0.000002964 0.000054317 0.000011998 -0.000029098 -0.000014783 0.000033569 -0.000022587 0.000013662 -0.000013356 -0.000009538 -0.000006919 -0.000021974 0.000016790 0.000002381 -0.000014761 0.000017795 -0.000000207 -0.000005094 0.000009444 -0.000016164 -0.000027715 0.000003962 0.000007731 -0.000011896 0.000014834 -0.000010488 0.000004300 0.000009278 -0.000008300 0.000019604 -0.000013251 0.000006390 0.000005403 -0.000003451 0.000009746 -0.000010309 -0.000006763 -0.000008668 -0.000022454 -0.000015789 0.000014518 -0.000022337 0.000001646 0.000007297 -0.000001415 0.000000162 -0.000005645 0.000014838 -0.000006454 -0.000012060 0.000019394 0.000001324 -0.000000778 -0.000002585 0.000002389 -0.000006062 -0.000003877 0.000000839 0.000001517 -0.000007283 0.000004110 -0.000005283 0.000001853 0.000005937 0.000011060 -0.000005785 0.000006249 0.000005310 174.13449999999995 AuxInfo=1/0/N:9,7,14,12,13,10,11,5,6,8,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s3;s4;s7;s8;s8;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000232616 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,14,12,13,10,11,5,6,8,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s3;s4;s7;s8;s8;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27233.inp" -scrdir="/scratch/" chk=000232616-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232616 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000044 0.014315 0.004590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.8629348010 174 404 174 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:9,7,14,12,13,10,11,5,6,8,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s3;s4;s7;s8;s8;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842677 0.000000 2.498239 1.486118 0.000000 1.479426 2.462406 2.935614 0.000000 2.466030 1.478067 2.490686 1.550850 0.000000 1.475526 2.433328 1.544961 2.430601 2.877791 0.000000 3.121705 2.576114 1.559527 3.770355 3.164897 2.566815 0.000000 2.433490 3.823305 4.331179 1.517297 2.546696 3.756697 4.866973 0.000000 4.484901 3.071896 2.592298 4.804394 3.755531 3.953102 1.542415 5.842945 0.000000 3.722285 4.632100 5.424054 2.537191 3.330507 4.917185 6.101306 1.417377 6.937173 0.000000 2.796363 4.681302 4.883289 2.556070 3.431642 4.255810 5.023395 1.416558 6.048916 2.443885 0.000000 4.861668 5.951755 6.708004 3.841070 4.570044 6.174781 7.221052 2.458257 8.021148 1.412673 2.826909 0.000000 4.192353 5.990499 6.278457 3.851570 4.644580 5.660269 6.336764 2.454100 7.268054 2.819840 1.413310 2.444849 0.000000 5.053869 6.534524 7.075347 4.358506 5.115771 6.489950 7.325333 2.842120 8.169603 2.448924 2.453177 1.414694 1.414382 0.000000 3.425901 2.098652 1.110037 3.867177 3.409419 2.156689 2.178014 5.330178 2.875002 6.345067 5.954045 7.676553 7.356383 8.120006 0.000000 2.117226 2.684267 3.274648 1.113007 2.166386 2.646366 4.439090 2.175779 5.453089 2.710051 3.412274 4.099003 4.591396 4.870780 3.974268 0.000000 2.747853 2.187789 2.840695 2.169675 1.115995 3.339892 2.925133 2.718473 3.386054 3.647231 3.165951 4.664576 4.299676 4.938194 3.859594 3.077670 0.000000 3.420217 2.113998 3.428722 2.181255 1.105290 3.856401 4.155769 2.819873 4.497252 3.119736 3.891854 4.313085 4.901628 5.078876 4.202417 2.477081 1.793698 0.000000 2.059187 3.410916 2.202522 3.349317 3.863983 1.103076 2.732145 4.491257 4.223761 5.741192 4.716156 6.907308 6.079639 7.054985 2.590662 3.628427 4.135982 4.894239 0.000000 2.120478 2.707673 2.180815 2.679626 3.275239 1.110374 3.514917 4.056934 4.761976 4.995863 4.802832 6.319887 6.166188 6.822321 2.415548 2.409648 4.008156 4.051866 1.812500 0.000000 3.833570 1.026336 2.112714 3.383140 2.106610 3.360943 2.875502 4.628002 2.825031 5.318890 5.470217 6.592401 6.716301 7.206494 2.411589 3.587490 2.598090 2.401262 4.254117 3.615975 0.000000 2.744688 2.920241 2.192313 3.412047 2.961118 2.745154 1.107054 4.224585 2.186298 5.523891 4.146088 6.511915 5.392745 6.459800 3.089052 4.291583 2.429599 3.987028 2.906520 3.807884 3.360150 0.000000 3.564902 3.490834 2.174130 4.516372 4.158537 2.811531 1.108941 5.607531 2.178232 6.911419 5.637521 8.015775 6.947090 8.034680 2.447914 5.124266 3.955152 5.188169 2.535136 3.747739 3.828206 1.773436 0.000000 4.597937 2.820242 2.903437 4.578304 3.283472 4.291600 2.203798 5.507103 1.106622 6.453326 5.810116 7.495426 6.951379 7.718058 3.337830 5.240650 2.848035 3.820527 4.788146 5.031101 2.372012 2.539605 3.109162 0.000000 5.106506 3.341956 2.836201 5.415899 4.354159 4.294804 2.202606 6.606452 1.107585 7.645653 6.952030 8.813750 8.220731 9.072519 2.678755 5.891117 4.209125 5.015054 4.547449 4.929800 2.921417 3.115087 2.565881 1.789428 0.000000 5.175536 4.117268 3.549985 5.608196 4.618583 4.759251 2.196533 6.493981 1.104986 7.639316 6.487281 8.616391 7.615302 8.608428 3.848369 6.361435 4.047843 5.367740 4.856203 5.663114 3.890223 2.547116 2.502379 1.779906 1.786037 0.000000 4.088577 4.495590 5.467115 2.736347 3.372805 5.043472 6.361839 2.180636 7.122214 1.097742 3.439239 2.176678 3.917512 3.441683 6.263408 2.509833 3.957783 2.922139 5.975995 4.916616 5.112939 5.954091 7.207900 6.594540 7.703413 7.934113 0.000000 2.427172 4.573440 4.457166 2.750784 3.538338 3.810367 4.369411 2.167103 5.493502 3.429688 1.094124 3.920764 2.187228 3.449479 5.525735 3.716157 3.131296 4.253418 4.064895 4.542885 5.379842 3.425380 4.843595 5.425727 6.424224 5.831934 4.335137 0.000000 5.834021 6.703442 7.580632 4.713285 5.357747 7.081174 8.177065 3.448889 8.910702 2.177333 3.922891 1.096006 3.439782 2.180843 8.502292 4.802098 5.532894 4.922894 7.863580 7.121943 7.279449 7.515270 9.006788 8.317907 9.662047 9.540750 2.503220 5.016674 0.000000 4.825100 6.766673 6.897831 4.730347 5.472419 6.272564 6.751239 3.444923 7.678708 3.915997 2.176442 3.438842 1.096188 2.178869 7.985593 5.539668 4.981493 5.822052 6.538711 6.880443 7.480228 5.728498 7.261225 7.432618 8.685297 7.884686 5.013637 2.519758 4.346870 0.000000 6.117067 7.606107 8.151656 5.454415 6.171400 7.565083 8.339005 3.938095 9.145624 3.442873 3.446571 2.181979 2.182508 1.095978 9.204493 5.946645 5.938452 6.083053 8.092879 7.902854 8.248002 7.433568 9.035534 8.670414 10.077176 9.526169 4.347302 4.357575 2.514578 2.512767 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:9,7,14,12,13,10,11,5,6,8,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:31ONCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s3;s3;s4;s7;s8;s8;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s2;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5667639 0.3416780 0.3340251 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= 7021 NPrTT= 35325 LenC2= 6519 LenP2D= 21968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.393627488032 -596.470522966240 -0.076895478208 -596.619312239771 -0.148789273531 -596.622416565192 -0.003104325421 -596.627732872220 -0.005316307028 -596.627967150880 -0.000234278660 -596.627985779517 -0.000018628637 -596.627989280249 -0.000003500732 -596.627998733740 -0.000009453491 -596.627998969814 -0.000000236074 -596.627998967896 0.000000001917 -596.627999038318 -0.000000070422 -596.627999042074 -0.000000003756 -596.627999042239 -0.000000000165 -596.627999042263 -0.000000000024 -596.627999042263 0.000000000000 -596.627999042 16 5.935006845320e+02 -3.163947029510e+03 1.085955411135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596623. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.26D+02 7.89D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 4.61D+01 1.89D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.71D-01 6.36D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 2.70D-05 9.11D-04. 47 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 5.78D-09 7.21D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 6.21D-13 7.36D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.84D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.525 3.598 126.609 -12.281 8.114 98.767 270.703 11.533 247.538 -32.557 28.332 160.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1608.600S 2017-12-20T01:38:56.000+01:00 -18.75730 -13.98097 -9.94709 -9.93540 -9.92753 -9.92024 -9.90848 -9.90198 -9.90128 -9.90062 -9.90002 -9.89532 -9.88950 -9.88638 -0.93063 -0.82027 -0.77221 -0.71929 -0.68788 -0.66801 -0.65379 -0.61658 -0.58415 -0.55360 -0.53909 -0.52326 -0.48760 -0.46709 -0.44922 -0.42478 -0.41771 -0.39980 -0.39281 -0.38554 -0.38243 -0.37574 -0.36630 -0.36362 -0.34887 -0.34197 -0.32188 -0.31358 -0.31010 -0.29763 -0.29464 -0.29248 -0.28808 -0.25293 -0.22040 -0.21640 -0.20203 -0.16858 -0.03347 -0.03109 0.04552 0.07265 0.09087 0.09489 0.09942 0.10863 0.11688 0.12124 0.13041 0.13468 0.14326 0.14416 0.14595 0.15173 0.15772 0.16522 0.17076 0.17259 0.18124 0.18455 0.19449 0.20449 0.20638 0.21946 0.22692 0.22955 0.23096 0.24410 0.25725 0.26949 0.28133 0.28623 0.28892 0.29539 0.30612 0.31385 0.32525 0.33457 0.34307 0.34465 0.35440 0.35861 0.36729 0.37627 0.38044 0.38902 0.40281 0.40599 0.41495 0.41728 0.42847 0.43517 0.44052 0.45202 0.45770 0.47411 0.49512 0.49713 0.50639 0.51191 0.53541 0.55070 0.58374 0.61247 0.63145 0.63962 0.64580 0.66688 0.68117 0.73744 0.75203 0.80802 0.82235 0.86380 0.86734 0.90739 0.91121 0.91891 0.92825 0.94811 0.96923 0.97533 1.00134 1.01109 1.03390 1.05086 1.05963 1.07757 1.08932 1.10859 1.12143 1.13751 1.14606 1.16929 1.18311 1.18741 1.19685 1.24299 1.26974 1.31454 1.34154 1.38029 1.46775 1.47278 1.51037 1.79501 22.33265 22.47895 22.53092 22.56136 22.58052 22.60068 22.62693 22.65905 22.66826 22.67669 22.69128 22.78477 31.51190 41.56627 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281919 -0.312835 -0.119076 -0.097450 -0.463788 -0.335983 -0.353405 0.422743 -0.711429 -0.427105 -0.395673 -0.228740 -0.223666 -0.242615 0.211087 0.213094 0.207764 0.230498 0.208248 0.201597 0.265655 0.221509 0.196340 0.210438 0.209321 0.225048 0.230441 0.267709 0.223308 0.222998 0.225885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.281919 -0.047180 0.092011 0.115645 -0.025526 0.073861 0.064444 0.422743 -0.066622 -0.196663 -0.127965 -0.005432 -0.000667 -0.016730 0.00000 -6.01500844e-01 -9.22060609e-02 -5.40371723e-01 1.75525075e+02 3.59812999e+00 1.26608562e+02 -1.22808518e+01 8.11386788e+00 9.87674348e+01 -0.0005 0.0006 0.0006 3.2225 8.1214 15.2128 28.5228 40.5932 82.1910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4731 40.4188 82.1768 101.8668 156.5398 185.5381 234.8778 246.6332 280.8174 298.1232 341.7540 388.3959 402.2149 430.3250 482.0550 491.0384 525.2469 589.8300 615.8261 618.0062 705.0720 717.1373 745.1977 760.5711 810.4841 828.5173 856.9224 873.2333 906.2520 920.3697 932.2861 979.2462 989.7201 993.2323 996.5759 1021.8897 1024.4528 1036.0066 1048.5687 1071.6489 1083.0831 1087.3613 1124.6391 1170.7852 1171.5496 1183.4104 1201.7228 1218.2413 1239.9450 1247.3326 1251.4847 1278.9440 1313.5073 1313.8311 1333.8422 1345.1720 1358.6494 1371.8501 1386.3873 1389.9798 1438.1100 1442.9177 1450.6029 1458.4694 1476.0315 1479.6336 1484.0926 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