Gaussian 09 GINC-KIMIK2031 CBGUSER 000032989 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.12379999999996 1 1 AuxInfo=1/0/N:13,5,6,7,4,8,12,10,3,11,9,2,1/E:(2,3,4)/CRV:7.3,8.3,10.3,11.3,12.4/rA:33ON4CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9266.inp" -scrdir="/scratch/" chk=000032989.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 13 9 11 3 5 6 7 4 14 15 8 16 17 18 19 20 21 22 23 24 25 26 9 27 28 10 12 29 12 13 30 31 32 33 1.3423 1.3589 1.522 1.5219 1.5219 1.5219 1.5216 1.0963 1.0963 1.5311 1.0948 1.0941 1.0939 1.0951 1.0928 1.0941 1.0941 1.0941 1.0939 1.0924 1.0951 1.508 1.097 1.0969 1.3496 1.4153 1.0803 1.3755 1.4697 1.0807 1.0944 1.0944 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 3 3 3 5 5 6 2 2 2 4 4 14 3 3 3 8 8 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 4 4 4 9 9 27 1 1 8 9 9 12 1 1 12 10 10 11 11 11 11 31 31 32 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 5 6 7 6 7 7 4 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 27 28 27 28 28 8 10 10 12 29 29 12 13 13 11 30 30 31 32 33 32 33 33 105.153 109.4702 109.4586 109.4796 109.4691 109.4707 109.4791 109.1223 107.7598 107.8343 111.6636 111.402 108.9181 110.9753 111.7987 112.0739 107.1743 107.1317 107.4208 108.8249 107.8915 110.3494 109.8055 111.5445 108.3546 108.3696 108.7132 108.3971 110.3803 110.5491 110.3643 108.8377 110.4276 107.8817 111.5058 109.7888 108.3293 111.5442 110.0974 109.9565 109.1658 109.0145 106.9439 114.794 113.215 131.991 104.9482 127.519 127.5328 110.5723 116.2567 133.1711 106.1115 127.456 126.4325 110.5668 110.5661 111.1714 108.3418 108.043 108.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 27 27 28 28 1 1 8 8 9 9 29 29 1 1 13 13 1 1 1 12 12 12 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 9 9 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 10 12 13 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 9 27 28 9 27 28 9 27 28 1 10 1 10 1 10 12 29 12 29 11 30 11 30 10 30 10 30 31 32 33 31 32 33 179.9907 -0.0053 0.0132 179.9936 58.7096 -179.8698 -62.4394 178.6987 -59.8807 57.5497 -61.2943 60.1264 177.5567 49.4239 168.5167 -73.2763 -70.5588 48.534 166.741 169.4333 -71.474 46.733 59.9209 179.9152 -60.0938 179.9107 -60.095 59.8959 -60.0865 59.9078 179.8988 -49.1815 73.5293 -168.2558 -169.1851 -46.4743 71.7407 70.813 -166.4762 -48.2612 178.1094 -62.2923 58.3807 59.0906 178.6889 -60.6381 -62.9403 56.6581 177.331 -178.4409 -57.0883 60.4938 59.2324 -179.415 -61.8329 -55.8029 65.5498 -176.8682 90.0035 -90.0014 -31.8888 148.1063 -148.3838 31.6113 -0.0042 -179.9688 -179.9993 0.036 0.0118 -179.9861 179.9765 -0.0215 -0.0158 179.9822 -179.9918 0.0062 -59.9361 60.0485 -179.9415 120.0388 -119.9766 0.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 6404 LenP2D= 21199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.78D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00163 0.00235 0.00280 0.00309 0.00344 0.00446 0.01124 0.01328 0.01742 0.02019 0.02271 0.02511 0.03499 0.03902 0.04131 0.04401 0.04701 0.04889 0.04967 0.05092 0.05438 0.05455 0.05653 0.05762 0.05767 0.05792 0.05813 0.05821 0.07343 0.07576 0.08064 0.08762 0.09424 0.11744 0.12490 0.12870 0.14514 0.14731 0.15630 0.15909 0.15982 0.15999 0.16000 0.16001 0.16007 0.16013 0.16028 0.16039 0.16051 0.16247 0.16317 0.16563 0.20527 0.21407 0.22215 0.23032 0.24600 0.25031 0.27970 0.29294 0.30064 0.30190 0.30599 0.31155 0.32013 0.33446 0.33965 0.34057 0.34101 0.34107 0.34182 0.34234 0.34284 0.34310 0.34319 0.34344 0.34347 0.34357 0.34364 0.34373 0.34419 0.34511 0.34610 0.34928 0.35865 0.35941 0.36333 0.38248 0.45571 0.49188 0.53615 0.54876 RFO step: Lambda=-7.38035821D-08. 1 2 3 0.00193513 0.00000182 0.00000000 0.00000101 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.68003 2.68770 2.94282 2.88565 2.89034 2.88710 2.89890 2.08885 2.08874 2.94956 2.08760 2.08709 2.08006 2.08037 2.07606 2.07989 2.08024 2.07981 2.08005 2.07599 2.08032 2.82995 2.09761 2.08862 2.61298 2.74109 2.05722 2.61684 2.82115 2.05579 2.08952 2.08898 2.08216 1.86778 1.93122 1.88561 1.93090 1.90324 1.91157 1.90069 2.02059 1.84202 1.84300 1.92990 1.93249 1.88883 1.91330 1.94729 1.95220 1.89029 1.87234 1.88585 1.90353 1.89941 1.91068 1.91794 1.91712 1.91500 1.90388 1.90697 1.90423 1.91630 1.91581 1.91652 1.90328 1.91258 1.89947 1.91628 1.91818 1.91390 1.95239 1.90023 1.92815 1.92278 1.88965 1.86888 2.02321 1.90693 2.35282 1.87170 2.20370 2.20773 1.89696 2.03728 2.34892 1.88139 2.20884 2.19295 1.95174 1.94735 1.91425 1.87807 1.88486 1.88518 3.11874 -0.00368 0.00163 -3.13438 1.00323 -3.13954 -1.14124 3.08557 -1.05720 0.94110 -1.11857 1.02184 3.02014 0.94496 3.03721 -1.15305 -1.12671 0.96554 3.05847 3.07812 -1.11282 0.98011 1.01648 3.11146 -1.07627 3.11644 -1.07177 1.02369 -1.08162 1.01336 3.10882 -0.98879 1.10920 -3.08122 -3.12214 -1.02415 1.06862 1.08111 -3.10409 -1.01132 3.06522 -1.12411 0.99068 0.97198 3.06583 -1.10256 -1.12142 0.97244 3.08722 -3.09649 -0.96735 1.08028 1.05837 -3.09568 -1.04805 -0.97327 1.15586 -3.07969 0.98946 -2.17766 -1.12669 1.98938 3.11811 -0.04900 0.00421 3.13581 -3.11307 0.01853 -0.00317 3.13449 -3.13474 0.00292 0.00091 -3.13680 3.13550 -0.00221 -1.05367 1.05084 3.13897 2.09534 -2.08333 0.00480 0.00002 -0.00014 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00014 0.00000 0.00011 -0.00003 0.00008 -0.00002 -0.00001 -0.00001 0.00010 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00013 -0.00005 0.00004 -0.00006 0.00020 0.00000 0.00004 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00010 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0.00040 0.00052 -0.00051 0.00027 -0.00057 0.00021 -0.00062 0.00016 -0.00001 -0.00050 -0.00075 -0.00124 0.00003 0.00020 0.00053 0.00070 -0.00005 -0.00021 -0.00030 -0.00047 -0.00031 -0.00038 -0.00039 -0.00004 -0.00011 -0.00012 0.00001 -0.00019 0.00004 -0.00005 0.00002 -0.00007 0.00005 -0.00001 0.00000 -0.00006 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00005 0.00009 0.00001 0.00000 -0.00009 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00002 0.00012 -0.00011 -0.00003 0.00002 0.00002 -0.00002 -0.00007 -0.00007 -0.00004 0.00005 0.00004 0.00009 0.00004 0.00005 -0.00003 0.00000 -0.00005 -0.00001 -0.00009 -0.00003 -0.00004 0.00003 0.00004 0.00008 0.00002 0.00006 -0.00001 -0.00007 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00010 -0.00007 0.00010 0.00000 -0.00011 -0.00005 -0.00005 0.00010 0.00004 -0.00002 -0.00007 0.00001 0.00002 0.00002 0.00009 0.00024 -0.00021 -0.00006 -0.00093 -0.00094 -0.00097 -0.00085 -0.00086 -0.00089 -0.00085 -0.00086 -0.00089 -0.00029 -0.00032 -0.00027 -0.00042 -0.00045 -0.00041 -0.00031 -0.00033 -0.00029 -0.00102 -0.00097 -0.00096 -0.00091 -0.00086 -0.00086 -0.00105 -0.00100 -0.00100 -0.00060 -0.00063 -0.00058 -0.00060 -0.00064 -0.00058 -0.00052 -0.00055 -0.00050 -0.00051 -0.00047 -0.00059 -0.00048 -0.00044 -0.00056 -0.00050 -0.00046 -0.00058 0.00055 0.00051 0.00058 0.00059 0.00056 0.00062 0.00059 0.00056 0.00062 0.00012 -0.00008 0.00009 -0.00012 0.00011 -0.00009 -0.00018 -0.00025 0.00002 -0.00006 0.00004 0.00026 0.00012 0.00034 0.00011 -0.00011 -0.00009 -0.00031 -0.00037 -0.00035 -0.00038 -0.00017 -0.00014 -0.00018 0.00008 -0.00033 0.00004 0.00007 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00010 -0.00003 0.00000 -0.00001 0.00018 0.00000 0.00006 0.00005 -0.00001 0.00003 0.00003 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0.00088 0.00106 0.00095 0.00096 0.00114 -0.00039 0.00019 -0.00049 0.00009 -0.00051 0.00007 -0.00019 -0.00075 -0.00074 -0.00130 0.00008 0.00047 0.00064 0.00103 0.00006 -0.00032 -0.00039 -0.00077 -0.00068 -0.00074 -0.00078 -0.00020 -0.00026 -0.00030 2.68011 2.68737 2.94286 2.88571 2.89034 2.88710 2.89893 2.08884 2.08874 2.94960 2.08759 2.08710 2.08003 2.08041 2.07605 2.07990 2.08024 2.07982 2.08003 2.07600 2.08037 2.83005 2.09759 2.08862 2.61297 2.74128 2.05722 2.61690 2.82119 2.05579 2.08954 2.08901 2.08214 1.86784 1.93124 1.88569 1.93077 1.90325 1.91161 1.90067 2.02050 1.84198 1.84307 1.92986 1.93251 1.88893 1.91349 1.94717 1.95225 1.89023 1.87226 1.88585 1.90348 1.89934 1.91069 1.91795 1.91729 1.91491 1.90387 1.90698 1.90424 1.91631 1.91579 1.91651 1.90322 1.91256 1.89951 1.91644 1.91814 1.91384 1.95206 1.90046 1.92822 1.92283 1.88964 1.86888 2.02295 1.90689 2.35314 1.87170 2.20382 2.20762 1.89707 2.03717 2.34892 1.88127 2.20879 2.19311 1.95180 1.94722 1.91438 1.87807 1.88484 1.88514 3.11940 -0.00345 0.00146 -3.13419 1.00186 -3.14104 -1.14263 3.08427 -1.05864 0.93977 -1.11993 1.02035 3.01876 0.94355 3.03575 -1.15465 -1.12823 0.96396 3.05675 3.07660 -1.11439 0.97839 1.01500 3.11000 -1.07772 3.11504 -1.07315 1.02232 -1.08299 1.01201 3.10748 -0.99006 1.10808 -3.08242 -3.12338 -1.02525 1.06745 1.07986 -3.10519 -1.01250 3.06405 -1.12530 0.98944 0.97095 3.06479 -1.10366 -1.12255 0.97129 3.08603 -3.09567 -0.96653 1.08128 1.05925 -3.09480 -1.04699 -0.97232 1.15682 -3.07856 0.98907 -2.17746 -1.12718 1.98947 3.11760 -0.04893 0.00402 3.13506 -3.11380 0.01723 -0.00309 3.13496 -3.13410 0.00395 0.00097 -3.13712 3.13511 -0.00298 -1.05435 1.05010 3.13819 2.09514 -2.08359 0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000015 0.006523 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.831378e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 13 9 11 3 5 6 7 4 14 15 8 16 17 18 19 20 21 22 23 24 25 26 9 27 28 10 12 29 12 13 30 31 32 33 1.4182 1.4223 1.5573 1.527 1.5295 1.5278 1.534 1.1054 1.1053 1.5608 1.1047 1.1044 1.1007 1.1009 1.0986 1.1006 1.1008 1.1006 1.1007 1.0986 1.1009 1.4975 1.11 1.1052 1.3827 1.4505 1.0886 1.3848 1.4929 1.0879 1.1057 1.1054 1.1018 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 3 3 3 5 5 6 2 2 2 4 4 14 3 3 3 8 8 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 4 4 4 9 9 27 1 1 8 9 9 12 1 1 12 10 10 11 11 11 11 31 31 32 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 5 6 7 6 7 7 4 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 27 28 27 28 28 8 10 10 12 29 29 12 13 13 11 30 30 31 32 33 32 33 33 107.0158 110.6505 108.0375 110.6322 109.0479 109.5251 108.9015 115.7712 105.5399 105.5961 110.575 110.7236 108.2222 109.6239 111.5714 111.8527 108.3056 107.2772 108.0514 109.0643 108.8279 109.474 109.89 109.8426 109.7213 109.0843 109.2611 109.1046 109.7957 109.7676 109.8082 109.0502 109.5829 108.8317 109.7948 109.9034 109.6586 111.8635 108.8752 110.4746 110.1673 108.2692 107.0791 115.9216 109.2592 134.8065 107.2406 126.2628 126.4938 108.688 116.7275 134.5835 107.7959 126.5572 125.6466 111.8267 111.575 109.6782 107.6054 107.9947 108.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 27 27 28 28 1 1 8 8 9 9 29 29 1 1 13 13 1 1 1 12 12 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 8 10 12 13 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 9 27 28 9 27 28 9 27 28 1 10 1 10 1 10 12 29 12 29 11 30 11 30 10 30 10 30 31 32 33 31 32 178.6904 -0.2107 0.0935 -179.5868 57.4811 -179.8822 -65.3884 176.7903 -60.573 53.9208 -64.0894 58.5472 173.041 54.1423 174.0194 -66.0649 -64.5556 55.3215 175.2372 176.3631 -63.7598 56.1559 58.2399 178.2735 -61.6655 178.5588 -61.4077 58.6534 -61.9723 58.0613 178.1224 -56.6538 63.5524 -176.541 -178.8855 -58.6794 61.2273 61.9428 -177.851 -57.9444 175.6243 -64.4067 56.7616 55.6904 175.6593 -63.1723 -64.2524 55.7165 176.8849 -177.4157 -55.4251 61.8954 60.6399 -177.3694 -60.0489 -55.7645 66.2261 -176.4534 56.6917 -124.7705 -64.5548 113.983 178.6548 -2.8075 0.2412 179.6687 -178.3657 1.0618 -0.1816 179.5932 -179.6073 0.1675 0.052 -179.7255 179.6511 -0.1264 -60.371 60.2087 179.8498 120.0542 -119.3661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,5,6,7,4,8,12,10,3,11,9,2,1/E:(2,3,4)/CRV:7.3,8.3,10.3,11.3,12.4/rA:33ON4CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579617 0.000000 4.542587 1.522028 0.000000 3.232107 2.479741 1.521588 0.000000 5.988182 1.521913 2.485353 2.893521 0.000000 6.899740 1.521893 2.485159 3.826069 2.485226 0.000000 5.449210 1.521907 2.485492 2.921418 2.485260 2.485372 0.000000 2.402766 3.849351 2.515449 1.531118 4.316734 5.000399 4.309099 0.000000 1.342277 4.991749 3.858033 2.512763 5.217979 6.300308 5.208545 1.507959 0.000000 2.247472 5.858140 4.823714 3.445814 5.768298 7.201033 6.175662 2.611176 1.349559 0.000000 1.358884 6.705609 5.751147 4.335218 6.913506 8.094444 6.537115 3.551595 2.145191 2.230600 0.000000 2.247716 6.894996 5.938077 4.481212 6.841764 8.301008 6.960694 3.688952 2.193106 1.415289 1.375519 0.000000 2.402821 7.722240 6.853575 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4.849430 6.052468 5.237680 4.320458 4.384869 5.648169 0.000000 3.387682 4.285364 2.795527 2.205599 4.726682 5.142301 5.129232 1.105248 2.121778 2.819722 4.404605 4.170749 5.785041 3.100029 2.625508 2.520341 3.088980 4.484579 5.818911 4.605289 5.232790 6.165257 4.993277 5.219686 4.981165 6.152142 1.781660 0.000000 3.337000 6.734015 5.394903 4.243292 6.822571 7.813702 7.372387 3.087571 2.208573 1.088634 3.341953 2.273198 4.803017 5.775843 5.321726 4.097751 4.738720 6.573744 7.904465 6.338933 7.995431 8.762786 7.670823 7.561731 6.888907 8.378467 3.781630 2.835073 0.000000 3.331943 8.283252 7.135176 5.694000 8.326541 9.594838 8.491202 4.800969 3.332747 2.273166 2.203850 1.087878 3.071931 7.458912 7.398434 5.551123 5.674024 8.350280 9.321810 7.569583 9.763545 10.434545 9.687769 8.673744 7.722596 9.451623 5.335236 5.090410 2.745943 0.000000 2.801468 7.310797 6.688150 5.269653 7.448550 8.774382 6.832505 5.203318 4.077174 4.349406 2.163057 3.363323 1.105725 6.919402 7.448624 5.322524 4.533966 7.967743 8.188779 6.537330 8.916715 9.346758 9.276598 6.999960 5.826358 7.596828 5.528023 6.104799 5.390453 3.827158 0.000000 2.796347 7.801458 6.953237 5.641378 8.241848 9.141189 7.321450 5.183410 4.067978 4.341124 2.159724 3.356921 1.105442 6.928221 7.708150 5.978372 4.949961 8.728573 9.059584 7.478388 9.078602 9.824219 9.648772 7.229367 6.449849 8.198281 5.192193 6.093117 5.379340 3.819874 1.784386 0.000000 3.404963 8.603873 7.743653 6.277333 8.766300 10.027276 8.299082 5.795119 4.415898 4.190526 2.133200 2.836417 1.101830 7.930077 8.366242 6.320240 5.742096 9.136078 9.606111 7.887861 10.120600 10.711084 10.418368 8.399090 7.356494 9.151032 6.090133 6.535429 5.107738 2.841108 1.785891 1.785867 0.000000 1.7821689 0.2863005 0.2665959 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 6374 LenP2D= 21000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.94D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -559.838927060198 -559.909916207823 -0.070989147626 -560.084362397761 -0.174446189937 -560.095077911222 -0.010715513461 -560.113033697583 -0.017955786361 -560.114463113835 -0.001429416252 -560.114503063060 -0.000039949226 -560.114507508001 -0.000004444941 -560.114552883785 -0.000045375784 -560.114552951632 -0.000000067847 -560.114553111539 -0.000000159907 -560.114553211511 -0.000000099973 -560.114553216298 -0.000000004787 -560.114553216537 -0.000000000239 -560.114553216580 -0.000000000042 -560.114553216590 -0.000000000010 -560.114553217 16 5.581789173793e+02 -2.924936132106e+03 9.880320134291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21849445e+00 2.58525192e-01 -4.27630949e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002987515 0.030434934 0.012822597 -0.005038473 0.001425863 -0.003215607 0.007434075 0.001526807 -0.006957018 0.007038456 -0.003112257 0.005584972 -0.008469716 0.003071687 -0.002835126 0.003244972 0.000605185 -0.002127160 -0.008834697 0.001539764 -0.003196399 0.010943770 -0.005579108 -0.000232180 -0.075559175 -0.028834715 0.032570345 0.001670609 -0.025263817 -0.012059307 0.045435276 0.011966999 -0.019653595 0.019736496 0.002666932 -0.010283178 0.006971211 0.004899592 -0.001254276 -0.000306542 0.002974546 0.004105889 -0.001576879 -0.004702408 0.001468370 -0.000433096 -0.003741829 -0.003801118 0.000505154 0.006026980 -0.000860049 0.000888908 -0.004172461 -0.000410905 -0.003942070 -0.000245615 -0.002637373 0.002795608 -0.001374666 -0.000283204 -0.001541287 0.001735283 0.004028511 -0.004301288 0.000955255 -0.001101170 -0.002145074 -0.003557561 0.001988835 0.001777663 0.003164353 0.002355570 0.003321510 0.000694894 0.000295961 -0.003533172 0.002749186 -0.001575736 0.000697970 0.003753139 0.005291781 -0.000898989 -0.005619463 0.001700181 -0.001478567 -0.004598918 0.000173930 0.004004796 -0.000254647 -0.001794260 -0.001439433 0.007838314 -0.002026490 0.002758585 0.004275977 0.006072563 0.003260916 -0.001248225 -0.002155353 0.075559175 0.011802948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -560.134009836548 -560.134075031582 -0.000065195034 -560.134180941342 -0.000105909760 -560.134180900935 0.000000040407 -560.134181151795 -0.000000250860 -560.134181201529 -0.000000049734 -560.134181216664 -0.000000015135 -560.134181216975 -0.000000000311 -560.134181217040 -0.000000000065 -560.134181217028 0.000000000012 -560.134181217 10 5.572401584191e+02 -2.893890952678e+03 9.732738018599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.905598 -14.291083 -10.108866 -10.106569 -10.104455 -10.104184 -10.046023 -10.043882 -10.040120 -10.031978 -9.989844 -9.982136 -9.978532 -1.091375 -1.089621 -0.878289 -0.840872 -0.839936 -0.819349 -0.809024 -0.776831 -0.737158 -0.701586 -0.671633 -0.634596 -0.632445 -0.622840 -0.616038 -0.578687 -0.571439 -0.553694 -0.541023 -0.537428 -0.520103 -0.519640 -0.518822 -0.516699 -0.503923 -0.495064 -0.481834 -0.470800 -0.457685 -0.446458 -0.440346 -0.429297 -0.423168 -0.418908 -0.398267 -0.328194 -0.277596 -0.142845 -0.114925 -0.091386 -0.087681 -0.086945 -0.083892 -0.055403 -0.050267 -0.049330 -0.036559 -0.025707 -0.016063 -0.012784 -0.008129 -0.004626 0.000100 0.015227 0.023776 0.030213 0.035387 0.049689 0.054476 0.057868 0.062635 0.065300 0.072859 0.077121 0.081002 0.088104 0.093114 0.102645 0.107271 0.118044 0.125739 0.130244 0.140259 0.143499 0.151602 0.152751 0.163862 0.172045 0.174379 0.175586 0.187353 0.207004 0.209161 0.223331 0.239376 0.245105 0.258647 0.274733 0.286271 0.287685 0.298554 0.301761 0.314735 0.326336 0.333118 0.341577 0.363010 0.370002 0.403987 0.427473 0.434400 0.444254 0.481835 0.519716 0.546079 0.564017 0.592799 0.620310 0.646200 0.678360 0.685530 0.730214 0.733694 0.759898 0.762327 0.766806 0.800733 0.836237 0.845155 0.859711 0.867246 0.880288 0.896375 0.902825 0.906651 0.931618 0.968528 0.982335 0.984430 1.004845 1.010387 1.031511 1.051997 1.082939 1.091727 1.103669 1.142822 1.166747 1.183205 1.212927 1.272267 1.293902 1.404095 1.650208 22.277438 22.322857 22.351998 22.405527 22.407307 22.410432 22.484347 22.514258 22.553591 22.569120 22.655119 31.284876 41.439522 29.115959 22.050252 15.957533 15.955956 15.956008 15.956033 15.956967 15.955875 15.957211 15.956901 15.955049 15.955156 15.955835 2.465313 1.795908 1.402221 1.425120 1.429060 1.566483 1.775723 1.535160 1.498485 1.491309 1.486314 1.239222 1.193221 1.505358 1.370510 1.194698 1.304781 1.045137 1.195035 1.148398 1.226455 1.201182 1.130927 1.238152 1.296083 1.201032 1.319132 1.351838 1.190648 1.143636 1.440160 1.394357 1.345609 1.451318 2.067653 1.565582 1.304127 1.631152 1.802325 1.698702 1.667974 1.671344 1.691119 1.452712 0.949689 1.227102 1.199114 1.069389 1.197815 1.105739 1.292070 1.572749 1.373736 1.189582 1.251753 1.307647 1.308937 1.268297 1.833733 1.341305 1.478759 1.566950 1.227526 1.407819 1.437424 1.658278 1.242610 0.968520 1.405570 1.373989 1.265380 1.400104 1.269985 1.059385 1.551275 1.641654 1.240473 1.616955 1.953386 1.429613 1.573522 0.994140 1.447091 1.619497 1.673208 1.865949 1.773239 1.344573 1.789190 1.548756 1.825149 1.562710 1.831272 2.092282 1.929445 2.099729 1.846533 1.881062 2.191589 1.836348 1.740335 2.546788 2.372222 2.503316 2.861195 2.234028 2.296656 2.227966 2.545226 2.601190 2.671880 2.725756 2.748152 2.931842 3.066999 3.081407 3.047263 2.842251 3.038698 2.892235 2.845885 2.735472 2.812581 2.785219 2.707088 2.651796 2.574965 2.553958 2.564149 2.603328 2.638516 2.582593 2.707307 2.660904 2.585814 2.596324 2.795923 2.945465 2.829707 2.968918 2.829743 3.049482 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-0.00544 0.00737 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85929 0.95341 0.90493 1.08043 1.13773 1.20127 0.27896 0.31442 0.43072 1.15948 0.83083 0.83081 0.77581 0.99533 0.99259 0.99290 0.19297 0.16899 0.17204 1.17442 0.81405 0.73762 0.65031 0.81627 0.91405 0.86899 0.02476 0.21004 0.12466 1.17426 0.81421 0.72329 0.64080 0.82865 0.94051 0.90273 0.03608 0.19447 0.15336 1.17429 0.81423 0.73845 0.71109 0.98805 0.94218 0.74261 0.20425 0.18398 0.05894 1.17431 0.81420 0.73907 0.70534 0.76925 0.97660 0.92224 0.07677 0.20038 0.16610 1.17429 0.81423 0.73834 0.71023 0.98413 0.70238 0.98572 0.19943 0.03396 0.20914 1.17423 0.81419 0.72007 0.68661 0.85650 0.93367 0.89463 0.08863 0.21805 0.14930 1.17440 0.81404 0.76355 0.33015 0.91506 0.74114 0.87718 -0.08822 -0.08964 0.18410 1.17434 0.81419 0.74854 0.53632 0.87491 0.94616 0.81212 0.06643 0.20481 0.23444 1.17451 0.81405 0.77551 0.31925 0.71422 0.95588 0.83065 -0.03377 -0.04967 0.17308 1.17434 0.81423 0.74942 0.50622 0.92500 0.88625 0.82530 0.19818 0.03076 0.25457 1.17415 0.81437 0.72360 0.72180 0.92784 0.88614 0.93475 0.21086 0.17171 0.21253 0.51121 0.22263 0.51166 0.22265 0.51237 0.24340 0.51083 0.23613 0.50725 0.22255 0.50688 0.23151 0.50780 0.21195 0.50695 0.22339 0.50667 0.22751 0.50703 0.22378 0.50706 0.22331 0.50752 0.21677 0.50680 0.23123 0.50819 0.26800 0.50989 0.24731 0.51082 0.22594 0.50981 0.22138 0.50573 0.25637 0.50503 0.24660 0.50589 0.24360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.293531 -0.111752 -0.335177 -0.408351 -0.558069 -0.544251 -0.551847 -0.535877 0.378235 -0.412250 0.326289 -0.364255 -0.777751 0.266155 0.265690 0.244228 0.253038 0.270201 0.261618 0.280248 0.269666 0.265817 0.269192 0.269628 0.275708 0.261973 0.223809 0.242794 0.263234 0.268812 0.237897 0.248366 0.250512 1.00000 -5.16141202e+00 3.28175023e-01 -3.69593563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.1190 0.8341 -0.9394 13.1790 -8.3070 -67.4145 -73.4184 -2.9465 -0.2667 -1.9144 41.4063 -17.7012 -23.7051 -2.9465 -0.2667 -1.9144 -144.0775 -0.7999 -0.6117 1.1267 25.3881 -26.0231 -19.2748 4.4967 0.3911 -2.2447 -3160.6276 -566.4663 -329.8792 17.2247 -52.2775 25.4683 48.5883 7.2626 63.7904 -728.6658 -758.9538 -158.4362 9.3618 1.9559 23.4203 0 -560.1341812 6.723E-9 2.887E-5 30.7845527,-13.1603929,-17.6241599,-2.1906404,-0.1982892,-1.423297 C01 [X(C11H20N1O1)] -4.8230176 0.2797047 -0.3445306 @ 0.000141361 0.000021293 -0.000028928 -0.000005589 -0.000003759 0.000004744 -0.000015506 -0.000006067 0.000005038 0.000023365 0.000003250 0.000000022 0.000016021 -0.000027648 -0.000015324 -0.000000764 0.000004486 -0.000007125 0.000023904 0.000008608 0.000021461 -0.000039026 0.000024808 0.000002514 -0.000006143 -0.000023986 -0.000004654 -0.000046555 -0.000024215 -0.000003238 -0.000192510 0.000006268 0.000046478 0.000093401 0.000014925 -0.000009228 0.000015763 -0.000002033 -0.000001462 0.000004354 0.000004781 -0.000006249 -0.000000256 -0.000003247 -0.000003181 -0.000005672 -0.000007892 0.000002881 0.000001625 0.000005758 -0.000005561 -0.000002574 0.000005556 0.000003981 -0.000007890 0.000004549 -0.000003667 -0.000007370 0.000014797 -0.000001684 0.000000851 -0.000003590 0.000005319 -0.000001010 0.000001357 -0.000001579 -0.000000937 -0.000003880 -0.000002334 -0.000011112 -0.000006423 0.000000477 -0.000000207 -0.000004389 -0.000009188 -0.000005171 0.000007416 -0.000003947 0.000010018 -0.000014075 0.000005734 0.000009291 -0.000001235 -0.000005445 0.000024680 0.000000368 0.000022721 -0.000012487 -0.000013593 -0.000021332 -0.000000180 0.000005871 -0.000004262 -0.000002788 0.000004368 0.000011556 -0.000000887 0.000007572 0.000005461 162.12379999999996 AuxInfo=1/0/N:13,5,6,7,4,8,12,10,3,11,9,2,1/E:(2,3,4)/CRV:7.3,8.3,10.3,11.3,12.4/rA:33ON4CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000032989 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 1 1 AuxInfo=1/0/N:13,5,6,7,4,8,12,10,3,11,9,2,1/E:(2,3,4)/CRV:7.3,8.3,10.3,11.3,12.4/rA:33ON4CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10032.inp" -scrdir="/scratch/" chk=000032989-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 000032989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000046 0.094992 0.030189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.551735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.2428060664 170 392 170 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,5,6,7,4,8,12,10,3,11,9,2,1/E:(2,3,4)/CRV:7.3,8.3,10.3,11.3,12.4/rA:33ON4CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.441034 0.000000 4.401260 1.557273 0.000000 2.996553 2.618329 1.534033 0.000000 5.834969 1.527018 2.536564 3.075831 0.000000 6.773118 1.529504 2.497903 3.913273 2.489104 0.000000 5.376273 1.527788 2.536913 3.139806 2.495067 2.487463 0.000000 2.472003 3.965035 2.529381 1.560842 4.529691 5.018376 4.506547 0.000000 1.418211 5.144718 3.868886 2.533727 5.490568 6.359652 5.475634 1.497545 0.000000 2.284056 6.341279 5.057234 3.742178 6.503015 7.535923 6.776434 2.659529 1.382731 0.000000 1.422268 6.772288 5.757393 4.295186 7.009438 8.141464 6.693148 3.677186 2.283573 2.291158 0.000000 2.280912 7.246682 6.091206 4.650469 7.371598 8.554667 7.437039 3.770424 2.281420 1.450524 1.384772 0.000000 2.482225 7.598732 6.766767 5.336903 7.846646 9.009936 7.242954 4.943497 3.677904 3.774453 1.492886 2.654917 0.000000 4.562162 2.137589 1.105371 2.183331 3.455540 2.672508 2.703683 2.739261 4.130335 5.391898 5.969624 6.391060 6.914814 0.000000 5.023060 2.138309 1.105315 2.185173 2.763042 2.616228 3.453274 2.812304 4.208659 5.208126 6.302474 6.409866 7.453854 1.790999 0.000000 3.322410 2.937248 2.195396 1.104710 2.810908 4.283207 3.615944 2.177097 2.771446 3.699744 4.401781 4.594059 5.477466 3.109533 2.522442 0.000000 2.610285 2.884004 2.198709 1.104441 3.419373 4.288329 2.827497 2.163324 2.716642 4.015257 3.940067 4.612539 4.726854 2.570968 3.113511 1.787823 0.000000 6.150477 2.154386 2.713406 3.308032 1.100721 2.751680 3.448500 4.549331 5.561013 6.429943 7.280539 7.440725 8.271343 3.711758 2.485584 2.888459 3.943179 0.000000 6.787034 2.151460 3.484486 4.114713 1.100883 2.670783 2.749264 5.599031 6.542231 7.565551 7.946424 8.375787 8.679865 4.269193 3.716425 3.866313 4.316504 1.802235 0.000000 5.173467 2.158070 2.817314 2.770734 1.098604 3.445479 2.695111 4.271609 4.968197 5.927937 6.241234 6.648165 7.004987 3.786453 3.221468 2.285680 2.934775 1.799848 1.798641 0.000000 6.824676 2.156753 2.697663 4.165832 3.445033 1.100629 2.728179 5.057755 6.452788 7.686528 8.234694 8.699438 9.074960 2.400356 2.918838 4.772655 4.463380 3.739742 3.692076 4.284401 0.000000 7.565679 2.159164 3.462439 4.753970 2.728456 1.100814 2.698203 5.988447 7.261058 8.447362 8.914416 9.398246 9.685812 3.668788 3.643031 5.022492 4.993607 3.135320 2.443134 3.708007 1.801063 0.000000 7.114058 2.156985 2.727334 4.154529 2.702977 1.100590 3.444122 5.107590 6.492121 7.546016 8.444540 8.686143 9.446899 3.051064 2.373705 4.382039 4.767590 2.503600 2.978711 3.730073 1.800568 1.801170 0.000000 5.430611 2.154876 2.733593 3.443925 3.449009 2.727008 1.100717 4.546599 5.577196 6.938272 6.795711 7.595284 7.310623 2.434668 3.692043 4.179795 3.075024 4.281622 3.749254 3.703468 2.503871 3.057626 3.736320 0.000000 4.634502 2.160110 2.797911 2.816596 2.717435 3.446389 1.098569 4.217478 4.923496 6.193703 5.867173 6.694085 6.315694 3.105463 3.801168 3.193774 2.209669 3.708426 3.100315 2.452003 3.739180 3.699275 4.285790 1.799288 0.000000 6.373774 2.152165 3.486411 4.152117 2.728033 2.690143 1.100861 5.573944 6.516652 7.790961 7.644421 8.415688 8.106646 3.688245 4.267228 4.476693 3.840619 3.744131 2.520639 3.035249 3.052296 2.430887 3.691676 1.802362 1.797901 0.000000 2.796707 4.176827 2.720002 2.188454 5.059055 5.052555 4.551020 1.110007 2.149639 3.320870 4.055389 4.302508 5.187751 2.460709 3.113172 3.089155 2.524991 5.169744 6.071048 4.930160 4.849429 6.052468 5.237680 4.320458 4.384869 5.648169 0.000000 3.387682 4.285363 2.795527 2.205600 4.726682 5.142301 5.129232 1.105248 2.121778 2.819722 4.404605 4.170749 5.785042 3.100029 2.625508 2.520341 3.088980 4.484579 5.818910 4.605290 5.232790 6.165257 4.993277 5.219686 4.981165 6.152142 1.781660 0.000000 3.337000 6.734014 5.394903 4.243292 6.822571 7.813702 7.372387 3.087571 2.208573 1.088634 3.341954 2.273199 4.803018 5.775843 5.321726 4.097750 4.738720 6.573744 7.904465 6.338933 7.995431 8.762786 7.670823 7.561731 6.888907 8.378467 3.781630 2.835073 0.000000 3.331942 8.283252 7.135176 5.694000 8.326540 9.594838 8.491201 4.800969 3.332747 2.273166 2.203850 1.087878 3.071931 7.458912 7.398434 5.551122 5.674024 8.350280 9.321810 7.569583 9.763545 10.434545 9.687769 8.673743 7.722596 9.451623 5.335236 5.090411 2.745944 0.000000 2.801469 7.310798 6.688150 5.269653 7.448549 8.774382 6.832504 5.203318 4.077174 4.349407 2.163057 3.363323 1.105726 6.919402 7.448624 5.322524 4.533967 7.967743 8.188778 6.537330 8.916715 9.346758 9.276599 6.999960 5.826357 7.596828 5.528024 6.104800 5.390454 3.827158 0.000000 2.796347 7.801459 6.953237 5.641379 8.241848 9.141189 7.321450 5.183410 4.067978 4.341124 2.159724 3.356922 1.105442 6.928221 7.708151 5.978372 4.949962 8.728574 9.059584 7.478389 9.078602 9.824220 9.648773 7.229367 6.449850 8.198282 5.192193 6.093117 5.379340 3.819873 1.784387 0.000000 3.404962 8.603873 7.743653 6.277333 8.766299 10.027276 8.299081 5.795119 4.415899 4.190526 2.133200 2.836417 1.101830 7.930077 8.366242 6.320240 5.742097 9.136078 9.606110 7.887861 10.120599 10.711084 10.418368 8.399090 7.356494 9.151032 6.090133 6.535429 5.107739 2.841108 1.785891 1.785867 0.000000 C11H20NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,5,6,7,4,8,12,10,3,11,9,2,1/E:(2,3,4)/CRV:7.3,8.3,10.3,11.3,12.4/rA:33ON4CCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s1s8;s9;s1;s10s11;s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7821687 0.2863005 0.2665959 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= 34786 LenC2= 6374 LenP2D= 21000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.94D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -559.874780251525 -559.932211930053 -0.057431678528 -560.101921905631 -0.169709975577 -560.105848841657 -0.003926936027 -560.132112326895 -0.026263485238 -560.134110612407 -0.001998285512 -560.134189830918 -0.000079218511 -560.134196116255 -0.000006285336 -560.134159705188 0.000036411067 -560.134159676881 0.000000028307 -560.134159837337 -0.000000160456 -560.134159889474 -0.000000052138 -560.134159894250 -0.000000004776 -560.134159894467 -0.000000000216 -560.134159894533 -0.000000000067 -560.134159894539 -0.000000000006 -560.134159895 16 5.572402294893e+02 -2.893890939194e+03 9.732737437437e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150009. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 1.72D+02 6.95D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 4.85D+01 1.91D+00. 99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 1.41D-01 4.96D-02. 99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 2.34D-05 8.79D-04. 42 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 1.29D-09 3.77D-06. 3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 7.93D-14 2.86D-08. 1 vectors produced by pass 6 Test12= 6.00D-15 1.00D-09 XBig12= 7.02D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.630 -4.756 122.491 -8.466 -3.559 93.663 227.139 -2.858 218.286 -22.059 -14.206 155.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.700S Wed May 3 00:07:48 2017 -18.90560 -14.29108 -10.10887 -10.10657 -10.10445 -10.10418 -10.04603 -10.04388 -10.04013 -10.03198 -9.98984 -9.98214 -9.97853 -1.09138 -1.08962 -0.87829 -0.84087 -0.83994 -0.81935 -0.80902 -0.77683 -0.73716 -0.70159 -0.67163 -0.63459 -0.63244 -0.62284 -0.61604 -0.57869 -0.57144 -0.55369 -0.54102 -0.53743 -0.52010 -0.51964 -0.51882 -0.51670 -0.50392 -0.49506 -0.48184 -0.47080 -0.45769 -0.44646 -0.44035 -0.42930 -0.42317 -0.41891 -0.39827 -0.32820 -0.27759 -0.14283 -0.11493 -0.09138 -0.08768 -0.08695 -0.08389 -0.05540 -0.05026 -0.04933 -0.03656 -0.02570 -0.01606 -0.01278 -0.00813 -0.00462 0.00011 0.01523 0.02378 0.03022 0.03538 0.04968 0.05448 0.05786 0.06264 0.06530 0.07286 0.07713 0.08102 0.08810 0.09311 0.10265 0.10727 0.11803 0.12575 0.13024 0.14026 0.14349 0.15160 0.15276 0.16386 0.17204 0.17438 0.17559 0.18737 0.20701 0.20915 0.22330 0.23931 0.24510 0.25865 0.27474 0.28624 0.28766 0.29851 0.30173 0.31472 0.32635 0.33309 0.34158 0.36300 0.36994 0.40398 0.42750 0.43443 0.44426 0.48182 0.51972 0.54610 0.56403 0.59281 0.62035 0.64621 0.67835 0.68553 0.73024 0.73370 0.75990 0.76233 0.76681 0.80073 0.83624 0.84515 0.85971 0.86723 0.88029 0.89638 0.90282 0.90665 0.93162 0.96853 0.98234 0.98443 1.00485 1.01039 1.03151 1.05199 1.08293 1.09173 1.10364 1.14281 1.16674 1.18320 1.21294 1.27228 1.29393 1.40410 1.65021 22.27744 22.32286 22.35200 22.40553 22.40731 22.41044 22.48434 22.51425 22.55359 22.56912 22.65512 31.28488 41.43952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.293495 -0.111732 -0.335115 -0.408331 -0.558025 -0.544224 -0.551829 -0.535902 0.378187 -0.412191 0.326175 -0.364208 -0.777741 0.266140 0.265661 0.244228 0.253007 0.270186 0.261613 0.280224 0.269649 0.265811 0.269193 0.269609 0.275696 0.261967 0.223808 0.242804 0.263242 0.268810 0.237898 0.248369 0.250514 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.293495 -0.111732 0.196687 0.088905 0.253997 0.260430 0.255443 -0.069290 0.378187 -0.148949 0.326175 -0.095398 -0.040960 1.00000 4.82961151e+00 2.68503396e-01 2.46921949e-01 1.58630377e+02 -4.75590640e+00 1.22490847e+02 -8.46617916e+00 -3.55876976e+00 9.36630351e+01 -14.3005 -9.4429 -5.9143 0.0001 0.0004 0.0005 17.1151 33.2175 56.8562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7068 32.9660 56.7677 86.5144 91.0365 117.9515 160.9362 185.6149 208.0506 236.9622 255.6970 268.0437 271.6621 317.7752 338.6672 368.5677 411.0008 429.5374 454.2035 503.0949 603.8012 610.0662 635.3038 701.9246 750.1223 757.3009 811.8662 837.1614 866.8482 871.7237 899.0120 925.6734 932.8418 937.5429 989.7006 1013.7279 1028.8721 1044.7848 1047.1763 1051.1779 1058.7891 1100.4683 1114.9335 1160.1832 1189.2943 1210.0112 1216.5574 1226.5214 1246.4200 1248.3111 1271.2142 1292.1917 1317.4221 1332.9673 1350.0165 1365.7895 1407.9854 1422.1283 1423.8071 1446.9522 1452.3657 1455.6748 1457.4263 1459.7819 1465.5490 1469.0351 1470.1740 1481.0309 1485.3367 1486.9489 1500.9272 1578.8972 1616.7053 2965.0687 2986.2962 3005.7629 3013.9608 3024.5522 3028.5745 3032.0965 3046.9681 3062.9228 3068.3283 3093.4100 3108.5057 3141.0380 3141.5620 3145.3232 3146.9797 3155.2268 3159.5640 3219.2159 3238.9463 2.8509 3.4755 3.4861 2.0956 1.7717 1.0875 3.4290 1.2775 2.9759 2.2705 1.2302 1.1775 2.2172 3.0398 2.2169 2.6487 2.7477 2.2890 2.7518 2.8854 4.5084 3.4220 4.4476 4.6165 2.1054 1.5193 1.2083 1.4997 3.1602 1.4352 3.6073 4.9828 2.6046 2.8179 1.9041 3.7376 1.2956 1.2055 1.4662 1.6173 1.9959 1.3059 1.5624 1.3486 3.8735 1.5631 1.6725 3.3195 1.8152 1.7578 1.3954 1.2110 1.2550 1.6183 1.9589 1.3046 1.2382 1.1451 1.1449 1.0965 1.0466 1.0823 1.0441 1.1173 1.0407 1.0868 1.0570 1.0824 1.0687 1.0544 1.0594 7.7293 6.4534 1.0657 1.0382 1.0595 1.0573 1.0323 1.0323 1.0337 1.0953 1.0983 1.1050 1.1070 1.0974 1.1055 1.1056 1.1050 1.1052 1.1051 1.1045 1.0951 1.1037 0.0005 0.0022 0.0066 0.0092 0.0087 0.0089 0.0523 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