Gaussian 09 GINC-KIMIK2030 CBGUSER 000213109 EM64L-G09RevD.01 17-Nov-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 152.10909999999996 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,9,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.2/rA:28ON2NCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s4;s7;s8s10;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19124.inp" -scrdir="/scratch/" chk=000213109.chk nprocshared=4 mem=7GB #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 000213109 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 4 12 9 12 12 27 28 5 6 9 7 13 14 8 15 16 10 17 18 11 19 20 21 22 11 23 24 25 26 1.5008 1.4018 1.482 1.3126 1.3972 1.0136 1.0149 1.5276 1.5286 1.5695 1.5317 1.1119 1.1089 1.5331 1.1088 1.1115 1.5346 1.1086 1.1067 1.5346 1.1083 1.1079 1.1088 1.1081 1.5332 1.1079 1.1083 1.1074 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 12 12 27 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 10 10 17 6 6 6 11 11 19 2 2 2 4 4 21 7 7 7 11 11 23 8 8 8 10 10 25 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 27 28 28 5 6 9 6 9 9 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 2 3 3 106.8826 107.7197 115.2154 115.3911 113.6938 103.9447 105.1851 102.5711 117.5971 113.2037 112.3752 113.6042 108.4419 109.3784 110.358 110.2894 104.3445 114.9318 109.4089 107.9072 109.4185 109.049 105.7154 112.6648 108.9107 110.4295 108.9186 110.0345 105.6211 112.9326 108.7655 109.9605 108.9929 110.3673 105.5367 106.1491 109.5397 109.302 112.2944 112.914 106.6182 113.5988 109.6325 109.1111 109.6419 108.957 105.5851 113.6765 109.8051 109.018 109.6909 108.7882 105.534 116.5613 113.1704 130.1651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 12 4 4 12 12 12 9 9 27 27 28 28 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 12 12 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 6 9 2 3 4 21 22 1 3 1 2 1 2 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 21 22 2 21 22 2 21 22 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 8 25 26 8 25 26 8 25 26 114.8927 -120.9144 -3.2265 3.5032 -173.1808 -0.3308 -121.7873 121.7355 -1.9816 174.0283 -23.079 160.803 -158.7364 25.1456 162.5268 39.4392 -73.773 46.7838 -76.3038 170.484 -86.9591 149.9534 36.7411 -85.7786 150.6823 36.1222 29.2857 -94.2533 151.1866 163.39 39.8509 -74.7092 2.1996 121.8731 -117.5366 -109.1604 10.5131 131.1033 114.6586 -125.6679 -5.0776 -89.6505 149.3879 33.8346 32.3803 -88.5814 155.8653 147.1467 26.1851 -89.3683 -84.6857 154.1852 39.0744 38.8482 -82.2808 162.6084 154.0339 32.9049 -82.2059 72.8657 -50.1792 -165.3612 -166.1771 70.7779 -44.404 -50.8385 -173.8835 70.9346 78.1376 -45.1574 -160.3212 -160.8624 75.8425 -39.3213 -45.3981 -168.6932 76.143 -58.6539 64.7035 179.6771 64.3859 -172.2567 -57.2831 179.4874 -57.1552 57.8183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5235 LenP2D= 18302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.91D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00253 0.00478 0.00579 0.00751 0.00799 0.01584 0.01754 0.01878 0.02012 0.02531 0.03243 0.03480 0.03616 0.04180 0.04422 0.04547 0.04620 0.04755 0.04779 0.04931 0.05531 0.05760 0.05851 0.06268 0.06880 0.07792 0.07970 0.08488 0.08510 0.08841 0.08845 0.08890 0.09112 0.10778 0.11028 0.11435 0.12391 0.12519 0.12646 0.13683 0.15221 0.15697 0.16030 0.16549 0.19511 0.21869 0.24659 0.25047 0.26246 0.27510 0.27788 0.27998 0.29146 0.29301 0.29653 0.31055 0.31472 0.32420 0.32525 0.32714 0.32726 0.32741 0.32743 0.32760 0.32782 0.32788 0.32812 0.32831 0.32856 0.32953 0.33331 0.34039 0.42905 0.45283 0.45943 0.46708 0.60135 RFO step: Lambda=-6.49072850D-08. 1 2 0.00095712 0.00000048 0.00000044 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.89302 2.68083 2.82071 2.47694 2.59808 1.91733 1.91765 2.92090 2.91209 2.97550 2.93062 2.09197 2.09258 2.92608 2.09707 2.09150 2.92941 2.09286 2.09720 2.93075 2.09365 2.09375 2.08927 2.09534 2.92416 2.09748 2.09574 2.09868 2.09543 1.82571 1.84683 2.09550 2.07497 2.11177 1.83591 1.88070 1.77488 2.02494 1.96438 1.95836 2.01677 1.88439 1.87563 1.89740 1.92745 1.85516 2.04496 1.88365 1.85601 1.89061 1.92760 1.85141 1.97747 1.89074 1.93188 1.88595 1.92370 1.84867 1.98148 1.88749 1.92348 1.88407 1.92928 1.85259 1.86327 1.92563 1.91512 1.93749 1.94146 1.88132 2.02177 1.88450 1.90289 1.90353 1.88926 1.85496 2.02160 1.88643 1.90315 1.90445 1.88778 1.85335 2.07215 1.98629 2.22466 1.82291 -2.28995 -0.22813 0.12095 -3.03326 -0.20918 -2.31617 1.89665 0.05885 -3.06820 0.10592 -3.04961 -3.08188 0.04578 2.83011 0.70203 -1.29256 0.75387 -1.37421 2.91439 -1.53521 2.61989 0.62530 -1.45532 2.68970 0.70938 0.59627 -1.54189 2.76097 2.88818 0.75002 -1.23030 0.26789 2.36729 -1.82102 -1.68803 0.41138 2.50625 2.27308 -1.91070 0.18418 -1.52744 2.66340 0.64366 0.59367 -1.49868 2.76477 2.62264 0.53029 -1.48945 -1.47432 2.71860 0.70060 0.66026 -1.43000 2.83518 2.68086 0.59060 -1.42740 1.21511 -0.92449 -2.93277 -2.97300 1.17058 -0.83770 -0.96043 -3.10003 1.17488 1.24439 -0.89782 -2.90536 -2.94659 1.19439 -0.81315 -0.92740 -3.06961 1.20603 -0.93496 1.19772 -3.07653 1.19455 -2.95595 -0.94701 -3.07747 -0.94479 1.06415 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00000 0.00003 0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00011 0.00004 0.00002 -0.00003 0.00005 -0.00004 0.00007 -0.00003 0.00006 -0.00010 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00005 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00006 0.00006 0.00000 -0.00002 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0.00006 0.00005 -0.00003 0.00005 0.00014 0.00002 -0.00012 -0.00001 -0.00005 0.00002 -0.00007 0.00011 -0.00003 0.00028 0.00045 0.00035 -0.00062 0.00074 -0.00030 -0.00025 -0.00041 0.00060 -0.00097 -0.00038 0.00112 -0.00049 0.00101 0.00122 0.00121 0.00116 0.00115 0.00114 0.00109 0.00115 0.00114 0.00108 -0.00159 -0.00166 -0.00173 -0.00147 -0.00155 -0.00162 -0.00146 -0.00154 -0.00161 -0.00005 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00014 -0.00008 -0.00008 -0.00024 -0.00024 -0.00037 -0.00022 -0.00023 -0.00035 -0.00015 -0.00016 -0.00029 0.00096 0.00120 0.00115 0.00113 0.00137 0.00132 0.00111 0.00134 0.00129 -0.00013 -0.00012 -0.00020 -0.00011 -0.00010 -0.00018 -0.00006 -0.00005 -0.00014 0.00023 0.00013 0.00017 -0.00006 -0.00016 -0.00012 -0.00001 -0.00011 -0.00007 -0.00030 -0.00018 -0.00019 -0.00034 -0.00022 -0.00024 -0.00028 -0.00016 -0.00017 2.89288 2.68092 2.82067 2.47690 2.59810 1.91733 1.91768 2.92061 2.91230 2.97555 2.93069 2.09197 2.09261 2.92593 2.09706 2.09152 2.92935 2.09284 2.09718 2.93074 2.09367 2.09376 2.08930 2.09527 2.92414 2.09746 2.09576 2.09870 2.09543 1.82583 1.84681 2.09560 2.07488 2.11176 1.83595 1.88067 1.77482 2.02508 1.96433 1.95831 2.01668 1.88443 1.87560 1.89743 1.92747 1.85520 2.04521 1.88371 1.85585 1.89049 1.92746 1.85150 1.97743 1.89077 1.93190 1.88595 1.92360 1.84875 1.98158 1.88728 1.92359 1.88395 1.92929 1.85268 1.86333 1.92570 1.91509 1.93738 1.94136 1.88142 2.02166 1.88449 1.90296 1.90358 1.88923 1.85501 2.02174 1.88645 1.90303 1.90443 1.88773 1.85337 2.07209 1.98640 2.22463 1.82319 -2.28950 -0.22779 0.12033 -3.03252 -0.20948 -2.31642 1.89625 0.05945 -3.06917 0.10554 -3.04849 -3.08237 0.04679 2.83133 0.70324 -1.29140 0.75502 -1.37307 2.91548 -1.53407 2.62102 0.62638 -1.45691 2.68804 0.70765 0.59479 -1.54345 2.75936 2.88671 0.74847 -1.23191 0.26784 2.36730 -1.82101 -1.68807 0.41140 2.50627 2.27294 -1.91078 0.18409 -1.52768 2.66316 0.64329 0.59345 -1.49890 2.76441 2.62248 0.53013 -1.48974 -1.47336 2.71980 0.70175 0.66139 -1.42864 2.83650 2.68197 0.59194 -1.42611 1.21498 -0.92461 -2.93297 -2.97311 1.17049 -0.83788 -0.96049 -3.10008 1.17474 1.24462 -0.89768 -2.90519 -2.94665 1.19423 -0.81328 -0.92741 -3.06972 1.20596 -0.93526 1.19754 -3.07672 1.19421 -2.95618 -0.94725 -3.07775 -0.94495 1.06397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.003967 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.827124e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 4 12 9 12 12 27 28 5 6 9 7 13 14 8 15 16 10 17 18 11 19 20 21 22 11 23 24 25 26 1.5309 1.4186 1.4927 1.3107 1.3748 1.0146 1.0148 1.5457 1.541 1.5746 1.5508 1.107 1.1073 1.5484 1.1097 1.1068 1.5502 1.1075 1.1098 1.5509 1.1079 1.108 1.1056 1.1088 1.5474 1.1099 1.109 1.1106 1.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 9 12 12 27 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 10 10 17 6 6 6 11 11 19 2 2 2 4 4 21 7 7 7 11 11 23 8 8 8 10 10 25 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 27 28 28 5 6 9 6 9 9 7 13 14 13 14 14 8 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 4 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 2 3 3 104.6055 105.8157 120.0636 118.8868 120.9955 105.19 107.7562 101.6933 116.0204 112.5505 112.206 115.5526 107.9673 107.4654 108.713 110.435 106.2929 117.1676 107.9253 106.3415 108.3237 110.4435 106.0778 113.3006 108.3312 110.6884 108.057 110.2197 105.9211 113.5303 108.1451 110.2074 107.9492 110.5394 106.1453 106.7576 110.3306 109.7285 111.0098 111.2374 107.7914 115.8389 107.9737 109.0278 109.064 108.2467 106.2817 115.8291 108.0847 109.0426 109.1167 108.1619 106.1893 118.7256 113.8059 127.4639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 12 12 12 4 4 12 12 12 9 9 27 27 28 28 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 6 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 12 12 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 6 9 2 3 4 21 22 1 3 1 2 1 2 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 21 22 2 21 22 2 21 22 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 8 25 26 8 25 26 8 25 104.4449 -131.2047 -13.0711 6.93 -173.7931 -11.985 -132.7068 108.6702 3.3717 -175.7949 6.0689 -174.7299 -176.5785 2.6227 162.1534 40.2232 -74.0582 43.1937 -78.7365 166.9821 -87.9613 150.1085 35.8271 -83.3838 154.1085 40.6445 34.1637 -88.3441 158.192 165.4805 42.9728 -70.4912 15.3488 135.6357 -104.3368 -96.7168 23.5701 143.5976 130.2381 -109.4749 10.5526 -87.5157 152.6018 36.8791 34.0147 -85.8678 158.4095 150.266 30.3835 -85.3392 -84.4723 155.7645 40.1417 37.83 -81.9332 162.4439 153.6022 33.839 -81.7839 69.6205 -52.9695 -168.0353 -170.3406 67.0694 -47.9965 -55.0284 -177.6184 67.3157 71.2984 -51.441 -166.4648 -168.827 68.4335 -46.5902 -53.1363 -175.8757 69.1005 -53.5694 68.6241 -176.2721 68.4429 -169.3636 -54.2597 -176.3262 -54.1327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:10,11,7,8,5,6,9,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.2/rA:28ON2NCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s4;s7;s8s10;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309364 0.000000 2.336342 2.457814 0.000000 1.500821 2.439950 3.616016 0.000000 2.385583 3.461835 4.391828 1.527597 0.000000 2.406435 3.503593 4.549782 1.528598 2.614120 0.000000 3.775503 4.605844 5.872895 2.559942 1.531663 3.052556 0.000000 3.213857 4.857450 5.477734 2.581257 2.965035 1.533131 3.087981 0.000000 2.396058 1.481969 3.637634 1.569481 2.585746 2.574183 3.383716 3.948665 0.000000 4.422957 5.730275 6.695467 3.379229 2.551985 3.271127 1.534639 2.568217 4.538148 0.000000 4.355263 5.746028 6.688590 3.355483 3.209648 2.557176 2.567076 1.534643 4.565279 1.533242 0.000000 1.401761 1.312555 1.397240 2.332237 3.294194 3.367050 4.682591 4.474380 2.259002 5.591530 5.572474 0.000000 2.425554 4.088564 4.403651 2.155138 1.111934 2.994358 2.183429 2.901382 3.473682 2.626409 3.285685 3.564707 0.000000 2.731186 3.286457 4.233562 2.165030 1.108906 3.536064 2.180274 4.057974 2.660164 3.442339 4.279107 3.240350 1.754149 0.000000 3.328320 3.840047 5.334113 2.166185 3.149737 1.108753 3.163392 2.170279 2.663099 3.446090 2.652845 4.049841 3.770173 4.000757 0.000000 2.421777 3.451176 4.200010 2.148674 3.479456 1.111479 4.132603 2.167532 2.916398 4.322145 3.462756 3.184448 3.734523 4.291043 1.769832 0.000000 4.542051 5.191945 6.447676 3.442254 2.162285 4.135593 1.108556 4.148955 4.051234 2.164989 3.496374 5.325511 2.705673 2.324158 4.216895 5.197164 0.000000 4.087975 4.464467 6.127056 2.649964 2.180398 2.954949 1.106699 3.321577 3.059898 2.177978 2.756577 4.813438 3.073702 2.726726 2.682553 4.023125 1.764765 0.000000 3.900796 5.533575 5.998552 3.473143 4.049505 2.161482 4.160675 1.108285 4.729247 3.486495 2.165755 5.101070 3.925889 5.127980 2.645694 2.329624 5.221481 4.296355 0.000000 2.910166 4.931400 5.103026 2.701151 2.804910 2.176606 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85929 0.94553 0.92137 0.97019 1.24776 1.20481 0.18263 0.44256 0.40769 1.15974 0.83044 0.87777 0.73372 1.00202 0.96307 0.95856 0.19185 0.23610 0.13957 1.15917 0.83122 0.83336 0.74292 0.96156 1.11307 1.05332 0.17278 0.40440 0.30244 1.17455 0.81374 0.75403 0.47818 0.81344 0.86366 0.81427 -0.04240 -0.02393 -0.05925 1.17427 0.81412 0.72447 0.64846 0.88675 0.89664 0.89171 0.08812 0.20090 0.17704 1.17428 0.81412 0.72608 0.63451 0.90018 0.88164 0.89165 0.11651 0.17817 0.17550 1.17427 0.81424 0.72331 0.61796 0.85943 0.90271 0.90596 0.05590 0.15849 0.16649 1.17427 0.81421 0.72386 0.62115 0.86187 0.90277 0.90286 0.06070 0.15534 0.16355 1.17434 0.81411 0.73352 0.68966 0.78300 0.94004 0.91502 0.11599 0.23353 0.18063 1.17430 0.81424 0.72600 0.61200 0.89028 0.87039 0.89745 0.14697 0.08565 0.19002 1.17430 0.81424 0.72622 0.61030 0.88532 0.87274 0.90151 0.14076 0.08967 0.18202 1.17453 0.81430 0.79727 0.19752 0.78300 0.84494 0.86563 0.08332 0.17419 0.11148 0.50976 0.26906 0.51393 0.25915 0.51361 0.28323 0.50959 0.26156 0.51515 0.28394 0.51508 0.28635 0.51537 0.29211 0.51303 0.27668 0.51346 0.26186 0.51503 0.26475 0.51473 0.28593 0.51587 0.28207 0.51543 0.29034 0.51569 0.28275 0.49656 0.19021 0.49555 0.18971 -1.3280 1.6062 0.5814 2.1637 -70.5696 -71.2173 -74.3568 8.9798 5.4981 0.9885 1.4783 0.8306 -2.3089 8.9798 5.4981 0.9885 53.0354 5.8487 -1.7171 10.1401 37.8587 22.8123 -0.8599 6.1118 3.1867 5.5417 -1943.3745 -507.6141 -349.2873 118.9322 82.4754 -10.1736 -6.6119 9.3183 2.5520 -430.7917 -444.5238 -142.9373 22.5071 14.7835 12.9938 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 0 152.10909999999996 AuxInfo=1/0/N:10,11,7,8,5,6,9,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.2/rA:28ON2NCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s4;s7;s8s10;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349030 0.000000 2.340349 2.408419 0.000000 1.530920 2.462230 3.612450 0.000000 2.443945 3.362419 4.342338 1.545675 0.000000 2.481405 3.661573 4.674606 1.541011 2.617952 0.000000 3.862352 4.561311 5.856651 2.619549 1.550818 3.066909 0.000000 3.306249 5.003767 5.616741 2.636531 3.036855 1.548417 3.159861 0.000000 2.408336 1.492657 3.591848 1.574567 2.595201 2.586127 3.445445 3.999282 0.000000 4.514251 5.739207 6.727201 3.436926 2.590356 3.281985 1.550177 2.625044 4.598691 0.000000 4.448977 5.866906 6.785997 3.430705 3.262083 2.592355 2.624583 1.550887 4.658420 1.547398 0.000000 1.418635 1.310741 1.374842 2.334854 3.223673 3.500830 4.661021 4.605201 2.238867 5.612007 5.670179 0.000000 2.480362 3.998954 4.373120 2.161083 1.107025 3.004479 2.175347 2.973722 3.476182 2.645345 3.305077 3.501183 0.000000 2.763303 3.058775 4.106784 2.154699 1.107344 3.522355 2.197819 4.123856 2.626642 3.489292 4.332894 3.080309 1.771875 0.000000 3.395620 4.004293 5.452410 2.158438 3.084839 1.109722 3.091498 2.170139 2.669509 3.380928 2.664206 4.178804 3.717697 3.912540 0.000000 2.506589 3.652728 4.403987 2.135279 3.492842 1.106773 4.145809 2.195383 2.865186 4.347613 3.501838 3.384106 3.784117 4.278603 1.771078 0.000000 4.612804 5.098600 6.381374 3.498077 2.170698 4.149410 1.107494 4.210620 4.128806 2.166539 3.540282 5.259625 2.669755 2.350429 4.153137 5.209501 0.000000 4.203968 4.475367 6.147989 2.741594 2.202893 3.003244 1.109791 3.416643 3.152800 2.196333 2.857278 4.841034 3.079408 2.721434 2.642371 4.047951 1.769883 0.000000 4.010257 5.715998 6.206230 3.516418 4.121227 2.166464 4.215021 1.107911 4.749452 3.538092 2.166046 5.281654 4.028280 5.192502 2.633429 2.359802 5.270825 4.355283 0.000000 3.004671 5.061690 5.234157 2.779056 2.949767 2.193256 3.393322 1.107964 4.313672 2.848596 2.199680 4.411151 2.496826 3.982404 3.078633 2.687040 4.321674 3.943210 1.771366 0.000000 3.275510 2.144083 4.374272 2.224830 2.640987 3.256106 3.149397 4.531065 1.105594 4.518433 4.851335 3.070758 3.687102 2.433357 3.097363 3.767666 3.612387 2.703975 5.376859 4.895638 0.000000 3.051381 2.138891 4.182586 2.230146 3.475687 2.598273 4.090223 4.133823 1.108806 5.075881 4.845561 2.910240 4.335623 3.677921 2.398952 2.620272 4.880140 3.579948 4.675051 4.652589 1.789116 0.000000 4.552432 6.057046 6.677284 3.794371 2.759120 3.805197 2.167235 2.942545 5.120366 1.109941 2.179077 5.722458 2.368416 3.589393 4.169202 4.787966 2.521239 3.094761 3.844522 2.738645 5.120984 5.727625 0.000000 5.588830 6.641303 7.773740 4.426060 3.525082 4.217514 2.180360 3.549541 5.427057 1.109020 2.167721 6.626822 3.654835 4.286493 4.104823 5.289548 2.411555 2.571000 4.324664 3.868990 5.185788 5.848833 1.775418 0.000000 4.969134 6.039838 7.268701 3.751684 3.783623 2.753331 2.944765 2.169783 4.682791 2.180232 1.110575 6.053419 4.096551 4.786375 2.367202 3.616269 3.856122 2.747232 2.532164 3.097470 4.786595 4.665686 3.087857 2.452645 0.000000 5.284890 6.891235 7.614293 4.435052 4.201194 3.523180 3.548023 2.181053 5.733717 2.166486 1.108855 6.586346 4.035127 5.269469 3.653936 4.292272 4.324977 3.872743 2.402526 2.587607 5.954733 5.902662 2.450910 2.482195 1.774720 0.000000 2.493928 3.295058 1.014607 3.963839 4.574472 4.899001 6.113628 5.595423 4.292277 6.800541 6.824291 2.077792 4.355781 4.453969 5.810686 4.611485 6.648123 6.545655 6.132292 5.039561 5.103294 4.896727 6.604295 7.879031 7.430539 7.541624 0.000000 3.273946 2.667026 1.014776 4.399337 5.125854 5.498152 6.609115 6.547387 4.066435 7.592072 7.689966 2.065892 5.254309 4.745489 6.177565 5.188528 7.068361 6.821358 7.127890 6.221242 4.756906 4.589822 7.583560 8.609851 8.108809 8.557133 1.766246 0.000000 1.9794055 0.5596844 0.5249734 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5225 LenP2D= 18225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.267671664624 -536.304613202404 -0.036941537780 -536.507096451485 -0.202483249081 -536.473932292121 0.033164159363 -536.559936765847 -0.086004473726 -536.562090474459 -0.002153708612 -536.562197910133 -0.000107435674 -536.562225758343 -0.000027848210 -536.562226401194 -0.000000642851 -536.562422522634 -0.000196121440 -536.562423193265 -0.000000670631 -536.562423193395 -0.000000000130 -536.562423213542 -0.000000020148 -536.562423215020 -0.000000001478 -536.562423215131 -0.000000000110 -536.562423215161 -0.000000000031 -536.562423215174 -0.000000000013 -536.562423215 17 5.341546274826e+02 -2.768145968640e+03 9.383309347207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22488192e-01 6.31929795e-01 2.28747087e-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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004241314 0.008557252 0.015929570 0.017146290 0.000147190 0.004959221 -0.004444871 0.003112337 -0.016009516 0.007411113 -0.000276884 -0.001636888 0.001510507 -0.003496036 0.007041740 -0.002667200 0.006027832 -0.005625428 -0.003962940 -0.010531021 0.002773848 -0.001366409 0.009738815 -0.000122370 0.003246884 -0.000985651 -0.004378957 -0.009597316 -0.003566907 -0.001793261 -0.009111581 0.003976827 0.004313199 -0.000661517 -0.007381008 -0.003639995 -0.001938046 -0.000515323 -0.003707520 0.001881120 0.002094010 -0.003227430 -0.001455774 -0.000399567 0.000596066 0.001075658 -0.005071186 -0.000183622 -0.000319658 0.000774014 0.000147307 -0.000555707 -0.000560915 -0.001817017 -0.000292011 -0.000411226 -0.000949738 -0.000403020 0.000382453 -0.000029168 -0.000899132 0.001182749 0.001529046 -0.001308249 0.001591315 0.001294265 0.001514203 -0.000058613 0.000657021 -0.000910247 0.000037982 -0.000951050 0.001084910 -0.000057393 -0.001558865 -0.000702210 -0.000379396 0.000904793 -0.004410000 0.002365378 0.007531953 0.005893888 -0.006297029 -0.002047201 0.017146290 0.004822654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.570681483114 -536.570692138796 -0.000010655682 -536.570692061743 0.000000077053 -536.570692202991 -0.000000141248 -536.570692227968 -0.000000024977 -536.570692231091 -0.000000003123 -536.570692231155 -0.000000000065 -536.570692231160 -0.000000000005 -536.570692231 8 5.338681464674e+02 -2.754525490030e+03 9.317809460221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.778071 -14.012215 -13.959341 -10.000587 -9.956910 -9.913169 -9.892571 -9.892542 -9.889237 -9.888939 -9.888909 -9.888799 -0.973206 -0.838312 -0.798973 -0.745024 -0.692782 -0.685208 -0.617188 -0.588118 -0.562660 -0.539023 -0.500170 -0.492208 -0.466209 -0.441121 -0.426745 -0.422586 -0.386751 -0.379245 -0.369013 -0.361046 -0.354003 -0.352119 -0.345182 -0.321267 -0.317851 -0.298301 -0.290440 -0.278625 -0.275013 -0.267929 -0.265276 -0.225994 -0.201409 -0.177947 0.023105 0.041976 0.078724 0.082892 0.091234 0.097169 0.106432 0.113356 0.118415 0.124071 0.134804 0.140499 0.144215 0.153560 0.157668 0.165169 0.171221 0.172922 0.178679 0.186303 0.205767 0.209415 0.218470 0.222549 0.240777 0.251936 0.255740 0.267509 0.288231 0.291014 0.302186 0.315328 0.318001 0.320880 0.331558 0.339820 0.351878 0.362778 0.370283 0.379549 0.393593 0.400120 0.408483 0.414356 0.419966 0.434279 0.461782 0.468246 0.483161 0.495684 0.500115 0.516500 0.530329 0.544073 0.569698 0.575260 0.589738 0.601690 0.647666 0.711838 0.716964 0.737817 0.781939 0.826027 0.842293 0.859444 0.870246 0.905280 0.915292 0.938745 0.951936 0.977046 0.984498 1.001409 1.009807 1.045289 1.087751 1.106608 1.117880 1.123687 1.137983 1.152283 1.172333 1.184400 1.208225 1.245392 1.268962 1.306861 1.372665 1.400703 1.446727 1.488637 1.540947 1.780411 22.404047 22.474144 22.536888 22.597676 22.622642 22.668315 22.677433 22.687644 22.705641 31.461496 31.555143 41.563777 29.116396 22.046584 22.047809 15.958069 15.960065 15.956757 15.956404 15.958571 15.958733 15.956413 15.958938 15.957737 2.295540 2.097012 2.043513 1.386633 1.518778 1.388777 1.555570 1.368484 1.508826 1.659552 1.243262 1.469247 1.452178 1.536677 1.029316 1.120954 1.132231 1.154262 1.543301 1.285087 1.086343 1.337268 1.203098 1.323661 1.418428 1.404482 1.433358 1.282587 1.333400 1.384268 1.304762 2.071971 1.915276 1.813496 2.098870 1.840043 1.494110 1.294668 1.031029 1.180305 1.202291 1.260440 1.057299 1.304470 1.292059 1.195523 1.313251 1.338181 1.342651 1.428265 1.586445 1.245472 1.397283 1.468423 1.408398 1.501343 1.401961 1.291211 1.414261 1.340526 1.488669 1.197256 1.217325 1.248431 1.389360 1.661474 1.503194 1.534553 1.328498 1.978629 2.148767 1.642028 1.385701 2.091276 1.971000 1.584287 2.345723 2.353749 2.275694 2.117507 2.610253 2.071871 2.452555 2.274040 2.334388 2.220913 2.979809 2.070642 1.702019 1.798942 2.046325 1.876124 2.013189 2.135349 1.935000 2.201373 2.319328 2.556795 2.550921 2.713596 2.895254 2.734052 2.974235 3.117108 3.056456 3.035748 3.009024 2.980730 3.052476 2.841480 2.737954 2.720643 2.648465 2.700075 2.746455 2.758187 2.829177 2.701982 2.820401 2.670759 2.994773 2.921614 3.210996 3.319910 2.886417 3.251282 3.462314 5.359992 57.401717 57.422277 57.416475 57.412212 57.397858 57.374875 57.389403 57.391608 57.376418 80.072870 80.069428 105.843329 5.338681464674D+02 PT1140.300S 2017-11-17T15:05:00.000+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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.314206 -0.092855 -0.574242 0.413704 -0.502478 -0.492636 -0.378760 -0.380569 -0.579828 -0.407299 -0.397103 0.153827 0.221184 0.226922 0.203153 0.228852 0.200903 0.198563 0.192518 0.210291 0.224679 0.220215 0.199336 0.202062 0.194235 0.201567 0.313228 0.314739 0.00000 -9.91317 -9.89257 -9.89254 -9.88924 -9.88894 -9.88891 -9.88880 -0.97321 -0.83831 -0.79897 -0.74502 -0.69278 -0.68521 -0.61719 -0.58812 -0.56266 -0.53902 -0.50017 -0.49221 -0.46621 -0.44112 -0.42675 -0.42259 -0.38675 -0.37925 -0.36901 -0.36105 -0.35400 -0.35212 -0.34518 -0.32127 -0.31785 -0.29830 -0.29044 -0.27862 -0.27501 -0.26793 -0.26528 -0.22599 -0.20141 -0.17795 0.02310 0.04198 0.07872 0.08289 0.09123 0.09717 0.10643 0.11336 0.11842 0.12407 0.13480 0.14050 0.14422 0.15356 0.15767 0.16517 0.17122 0.17292 0.17868 0.18630 0.20577 0.20942 0.21847 0.22255 0.24078 0.25194 0.25574 0.26751 0.28823 0.29101 0.30219 0.31533 0.31800 0.32088 0.33156 0.33982 0.35188 0.36278 0.37028 0.37955 0.39359 0.40012 0.40848 0.41436 0.41997 0.43428 0.46178 0.46825 0.48316 0.49568 0.50012 0.51650 0.53033 0.54407 0.56970 0.57526 0.58974 0.60169 0.64767 0.71184 0.71696 0.73782 0.78194 0.82603 0.84229 0.85944 0.87025 0.90528 0.91529 0.93874 0.95194 0.97705 0.98450 1.00141 1.00981 1.04529 1.08775 1.10661 1.11788 1.12369 1.13798 1.15228 1.17233 1.18440 1.20822 1.24539 1.26896 1.30686 1.37267 1.40070 1.44673 1.48864 1.54095 1.78041 22.40405 22.47414 22.53689 22.59768 22.62264 22.66831 22.67743 22.68764 22.70564 31.46150 31.55514 41.56378 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 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 -18.77807 -14.01221 -13.95934 -10.00059 -9.95691 -9.91317 -9.89257 -9.89254 -9.88924 -9.88894 -9.88891 -9.88880 -0.97321 -0.83831 -0.79897 -0.74502 -0.69278 -0.68521 -0.61719 -0.58812 -0.56266 -0.53902 -0.50017 -0.49221 -0.46621 -0.44112 -0.42675 -0.42259 -0.38675 -0.37925 -0.36901 -0.36105 -0.35400 -0.35212 -0.34518 -0.32127 -0.31785 -0.29830 -0.29044 -0.27862 -0.27501 -0.26793 -0.26528 -0.22599 -0.20141 -0.17795 0.02310 0.04198 0.07872 0.08289 0.09123 0.09717 0.10643 0.11336 0.11842 0.12407 0.13480 0.14050 0.14422 0.15356 0.15767 0.16517 0.17122 0.17292 0.17868 0.18630 0.20577 0.20942 0.21847 0.22255 0.24078 0.25194 0.25574 0.26751 0.28823 0.29101 0.30219 0.31533 0.31800 0.32088 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5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85925 0.94947 0.92607 0.96428 1.22136 1.21315 0.19832 0.42896 0.42669 1.15978 0.83040 0.88030 0.73956 0.98917 0.98440 0.94204 0.20352 0.25012 0.12816 1.15900 0.83145 0.81638 0.71200 0.96972 1.15150 1.04988 0.19490 0.43891 0.29435 1.17460 0.81375 0.75127 0.49969 0.81211 0.84360 0.81088 -0.03641 -0.00783 -0.05085 1.17429 0.81414 0.72406 0.65012 0.88210 0.89297 0.89022 0.07787 0.17674 0.17575 1.17429 0.81415 0.72515 0.65310 0.89277 0.88687 0.88623 0.10711 0.17243 0.17633 1.17430 0.81424 0.72285 0.62746 0.84953 0.89697 0.90681 0.05807 0.15294 0.17324 1.17430 0.81423 0.72330 0.62931 0.85673 0.89503 0.90403 0.06583 0.14442 0.17053 1.17435 0.81411 0.73302 0.68644 0.78675 0.94134 0.90407 0.11762 0.24832 0.16463 1.17433 0.81425 0.72549 0.61969 0.88511 0.86525 0.89643 0.13508 0.09104 0.19184 1.17432 0.81425 0.72546 0.61847 0.88013 0.86462 0.90205 0.14492 0.09000 0.18425 1.17453 0.81427 0.79660 0.18439 0.78776 0.83358 0.87212 0.07921 0.17143 0.10456 0.51130 0.27395 0.51433 0.26492 0.51248 0.28901 0.51115 0.26267 0.51493 0.28777 0.51325 0.29233 0.51489 0.29479 0.51252 0.27826 0.51480 0.26211 0.51501 0.26205 0.51405 0.29219 0.51502 0.28660 0.51423 0.29510 0.51505 0.28524 0.48914 0.18056 0.48828 0.17880 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.319998 -0.107439 -0.618094 0.389183 -0.458259 -0.488420 -0.376398 -0.377706 -0.570640 -0.398507 -0.398469 0.181535 0.214749 0.220747 0.198507 0.226180 0.197296 0.194424 0.190323 0.209215 0.223093 0.222935 0.193758 0.198377 0.190675 0.199711 0.330305 0.332920 0.00000 -4.24340947e-01 3.19980983e-01 4.98808108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0786 0.8133 1.2678 1.8526 -68.1687 -74.2361 -71.2549 5.2643 8.6928 -0.0512 3.0512 -3.0162 -0.0350 5.2643 8.6928 -0.0512 62.6172 0.8765 3.9812 -0.0381 20.8923 37.0520 10.3753 5.8380 1.4602 2.2613 -1934.5363 -523.1458 -341.2979 59.6329 140.5580 -5.6927 -4.2968 22.2513 11.8801 -472.2343 -411.5770 -144.3373 13.9219 9.0056 18.4676 0 -536.5706922 8.916E-9 2.376E-5 2.2685139,-2.2424976,-0.0260162,3.9138635,6.4629161,-0.0380731 C01 [X(C9H16N2O1)] -0.4243409 0.319981 0.4988081 @ -0.000044252 -0.000042231 -0.000031105 -0.000016181 0.000004763 0.000002632 0.000001713 -0.000015213 0.000037038 -0.000034567 -0.000039544 0.000057385 0.000050091 0.000043461 -0.000043651 -0.000051649 0.000027897 0.000024234 -0.000008615 -0.000008682 -0.000018923 0.000024358 -0.000023780 -0.000009709 0.000021239 -0.000004428 0.000012133 0.000005218 -0.000018726 -0.000001533 0.000016565 -0.000015207 0.000012386 0.000043151 0.000086695 -0.000072453 0.000003028 -0.000009603 -0.000006372 0.000015126 -0.000009549 -0.000009612 -0.000006970 0.000017408 0.000005742 0.000001634 0.000018515 0.000029800 0.000000968 -0.000002831 -0.000010629 -0.000000284 0.000010406 -0.000001206 -0.000013460 -0.000002259 0.000000899 -0.000001461 -0.000007273 0.000018398 -0.000019071 0.000007989 -0.000013910 -0.000002976 0.000027319 0.000013593 0.000008460 -0.000022093 -0.000003180 -0.000006271 -0.000008363 -0.000003687 -0.000005644 0.000002157 0.000008700 0.000001661 -0.000008150 0.000021419 0.000007052 0.000000689 -0.000002665 0.000011137 -0.000009366 -0.000015722 152.10909999999996 AuxInfo=1/0/N:10,11,7,8,5,6,9,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.2/rA:28ON2NCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s4;s7;s8s10;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213109 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,9,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.2/rA:28ON2NCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s4;s7;s8s10;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10111.inp" -scrdir="/scratch/" chk=000213109-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213109 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000126 0.000045 0.026433 0.008550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.300926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.3057227162 152 352 152 46 46 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 28 28 28 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 0 152.10909999999996 AuxInfo=1/0/N:10,11,7,8,5,6,9,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.2/rA:28ON2NCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s4;s7;s8s10;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349029 0.000000 2.340349 2.408419 0.000000 1.530921 2.462230 3.612451 0.000000 2.443945 3.362418 4.342338 1.545676 0.000000 2.481405 3.661573 4.674607 1.541011 2.617952 0.000000 3.862352 4.561311 5.856652 2.619550 1.550818 3.066909 0.000000 3.306250 5.003767 5.616741 2.636531 3.036856 1.548416 3.159861 0.000000 2.408335 1.492656 3.591847 1.574567 2.595200 2.586127 3.445445 3.999282 0.000000 4.514251 5.739206 6.727201 3.436925 2.590356 3.281985 1.550177 2.625044 4.598690 0.000000 4.448977 5.866906 6.785997 3.430705 3.262084 2.592354 2.624582 1.550887 4.658420 1.547398 0.000000 1.418635 1.310741 1.374843 2.334854 3.223673 3.500830 4.661021 4.605201 2.238866 5.612006 5.670178 0.000000 2.480362 3.998954 4.373121 2.161083 1.107026 3.004479 2.175347 2.973722 3.476181 2.645344 3.305077 3.501183 0.000000 2.763303 3.058774 4.106784 2.154699 1.107344 3.522355 2.197819 4.123856 2.626642 3.489292 4.332894 3.080309 1.771876 0.000000 3.395620 4.004292 5.452411 2.158437 3.084839 1.109722 3.091498 2.170139 2.669509 3.380927 2.664207 4.178803 3.717697 3.912540 0.000000 2.506590 3.652727 4.403987 2.135279 3.492843 1.106774 4.145810 2.195384 2.865186 4.347613 3.501839 3.384105 3.784117 4.278603 1.771078 0.000000 4.612804 5.098599 6.381374 3.498077 2.170698 4.149410 1.107494 4.210620 4.128806 2.166538 3.540282 5.259624 2.669755 2.350429 4.153136 5.209501 0.000000 4.203968 4.475366 6.147989 2.741594 2.202893 3.003244 1.109791 3.416643 3.152800 2.196332 2.857278 4.841033 3.079408 2.721434 2.642371 4.047951 1.769883 0.000000 4.010257 5.715998 6.206230 3.516417 4.121227 2.166463 4.215020 1.107910 4.749451 3.538092 2.166046 5.281653 4.028279 5.192502 2.633429 2.359802 5.270824 4.355283 0.000000 3.004670 5.061689 5.234157 2.779055 2.949768 2.193256 3.393321 1.107964 4.313672 2.848595 2.199679 4.411151 2.496825 3.982404 3.078633 2.687041 4.321674 3.943210 1.771366 0.000000 3.275511 2.144083 4.374273 2.224830 2.640987 3.256106 3.149397 4.531065 1.105594 4.518432 4.851334 3.070758 3.687102 2.433357 3.097363 3.767666 3.612387 2.703974 5.376858 4.895638 0.000000 3.051381 2.138891 4.182586 2.230145 3.475687 2.598274 4.090223 4.133824 1.108806 5.075881 4.845562 2.910239 4.335623 3.677920 2.398952 2.620272 4.880140 3.579948 4.675051 4.652589 1.789115 0.000000 4.552432 6.057046 6.677284 3.794371 2.759121 3.805197 2.167235 2.942545 5.120366 1.109941 2.179076 5.722457 2.368416 3.589393 4.169202 4.787967 2.521239 3.094761 3.844521 2.738645 5.120984 5.727625 0.000000 5.588831 6.641303 7.773741 4.426060 3.525082 4.217514 2.180360 3.549541 5.427057 1.109020 2.167721 6.626821 3.654835 4.286493 4.104823 5.289549 2.411555 2.570999 4.324664 3.868990 5.185787 5.848832 1.775418 0.000000 4.969134 6.039837 7.268701 3.751683 3.783623 2.753331 2.944765 2.169783 4.682791 2.180232 1.110575 6.053418 4.096550 4.786375 2.367202 3.616269 3.856121 2.747232 2.532164 3.097470 4.786594 4.665686 3.087857 2.452645 0.000000 5.284890 6.891235 7.614293 4.435051 4.201194 3.523179 3.548022 2.181053 5.733717 2.166486 1.108855 6.586345 4.035127 5.269469 3.653936 4.292272 4.324977 3.872743 2.402526 2.587607 5.954733 5.902662 2.450910 2.482195 1.774720 0.000000 2.493928 3.295058 1.014607 3.963839 4.574473 4.899001 6.113628 5.595423 4.292277 6.800541 6.824291 2.077793 4.355781 4.453970 5.810687 4.611486 6.648123 6.545655 6.132292 5.039561 5.103295 4.896727 6.604295 7.879031 7.430539 7.541624 0.000000 3.273945 2.667025 1.014775 4.399337 5.125854 5.498152 6.609115 6.547387 4.066434 7.592072 7.689965 2.065892 5.254309 4.745489 6.177564 5.188527 7.068360 6.821357 7.127889 6.221241 4.756906 4.589822 7.583560 8.609850 8.108808 8.557133 1.766246 0.000000 C9H16N2O 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 0 152.10909999999996 AuxInfo=1/0/N:10,11,7,8,5,6,9,12,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,11.2/rA:28ON2NCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s4;s7;s8s10;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9794056 0.5596845 0.5249734 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= 5460 NPrTT= 27328 LenC2= 5225 LenP2D= 18225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -536.287046117151 -536.322864664505 -0.035818547354 -536.514467133852 -0.191602469348 -536.478616965200 0.035850168652 -536.568113668198 -0.089496702997 -536.570404182285 -0.002290514087 -536.570529630777 -0.000125448492 -536.570559726875 -0.000030096098 -536.570560285446 -0.000000558571 -536.570648764685 -0.000088479239 -536.570649570838 -0.000000806153 -536.570649565710 0.000000005128 -536.570649586285 -0.000000020575 -536.570649590171 -0.000000003886 -536.570649590614 -0.000000000443 -536.570649590641 -0.000000000027 -536.570649590653 -0.000000000012 -536.570649591 17 5.338683271524e+02 -2.754525659619e+03 9.317809601594e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409892. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.09D+02 4.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 2.93D+01 1.95D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 9.87D-02 3.26D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 3.87D-05 5.34D-04. 41 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 3.13D-09 8.40D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.03D-13 3.69D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 1.84D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.288 -1.530 96.906 -4.903 5.915 96.337 184.384 -2.815 165.001 -11.556 28.585 180.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.800S 2017-11-17T15:10:00.000+01:00 -18.77808 -14.01221 -13.95934 -10.00059 -9.95690 -9.91317 -9.89256 -9.89254 -9.88924 -9.88893 -9.88891 -9.88880 -0.97321 -0.83831 -0.79897 -0.74502 -0.69278 -0.68521 -0.61719 -0.58812 -0.56266 -0.53902 -0.50017 -0.49221 -0.46621 -0.44112 -0.42674 -0.42259 -0.38675 -0.37925 -0.36901 -0.36105 -0.35401 -0.35212 -0.34518 -0.32127 -0.31785 -0.29830 -0.29044 -0.27863 -0.27501 -0.26793 -0.26528 -0.22600 -0.20141 -0.17795 0.02310 0.04198 0.07873 0.08290 0.09123 0.09717 0.10643 0.11335 0.11842 0.12407 0.13481 0.14049 0.14421 0.15356 0.15767 0.16517 0.17121 0.17292 0.17868 0.18630 0.20577 0.20941 0.21847 0.22255 0.24077 0.25194 0.25574 0.26750 0.28823 0.29102 0.30218 0.31533 0.31799 0.32088 0.33156 0.33982 0.35188 0.36277 0.37028 0.37955 0.39359 0.40013 0.40848 0.41436 0.41997 0.43428 0.46178 0.46827 0.48317 0.49569 0.50010 0.51650 0.53033 0.54407 0.56970 0.57528 0.58973 0.60166 0.64770 0.71185 0.71696 0.73783 0.78192 0.82604 0.84230 0.85944 0.87025 0.90527 0.91530 0.93875 0.95194 0.97704 0.98450 1.00142 1.00983 1.04530 1.08775 1.10663 1.11788 1.12369 1.13798 1.15229 1.17233 1.18440 1.20822 1.24539 1.26897 1.30686 1.37265 1.40070 1.44672 1.48864 1.54094 1.78040 22.40405 22.47415 22.53689 22.59768 22.62264 22.66832 22.67744 22.68765 22.70565 31.46150 31.55514 41.56377 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.319989 -0.107384 -0.618089 0.389208 -0.458075 -0.488346 -0.376432 -0.377770 -0.570650 -0.398568 -0.398441 0.181461 0.214685 0.220701 0.198473 0.226144 0.197319 0.194414 0.190339 0.209203 0.223092 0.222944 0.193770 0.198372 0.190677 0.199718 0.330304 0.332922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.319989 -0.107384 0.045137 0.389208 -0.022689 -0.063730 0.015300 0.021772 -0.124614 -0.006426 -0.008047 0.181461 0.00000 -4.10144966e-01 -3.49348150e-01 -4.90996524e-01 1.31288084e+02 -1.53003796e+00 9.69061543e+01 -4.90349933e+00 5.91462588e+00 9.63365537e+01 -19.9095 -0.0007 -0.0006 -0.0003 4.8349 19.7320 60.1247 67.5740 137.8643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.5658 67.4755 137.8060 202.8206 224.6699 253.2509 267.5028 303.4200 338.8606 347.8157 363.3438 408.6301 438.0236 450.7385 472.1484 496.5634 613.0916 645.9375 672.9801 735.3295 769.4834 789.5673 833.8993 844.8417 864.5740 874.1972 914.4692 927.2171 954.0440 959.5380 985.9184 1011.1862 1059.5942 1073.4735 1090.3169 1122.2576 1135.6054 1147.8512 1176.0339 1198.7670 1207.8469 1222.7671 1268.3833 1279.1059 1286.1749 1300.4629 1334.8146 1335.6307 1339.8422 1355.7250 1358.2953 1362.9743 1369.1447 1443.4258 1462.6734 1465.5673 1466.2082 1473.3476 1477.2208 1488.7319 1586.1288 1686.3501 2954.2003 2960.6702 2964.5932 2967.8250 2973.0401 2979.0457 2985.9398 3011.9739 3020.3642 3028.5448 3029.3056 3035.5749 3037.1597 3044.4065 3583.2249 3735.8327 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