Gaussian 09 GINC-KIMIK2022 CBGUSER 000183683 EM64L-G09RevD.01 15-Oct-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 207.14290319999992 0 1 AuxInfo=1/0/N:16,12,15,13,14,7,6,9,8,11,10,1,4,5,3,2/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,14.2/rA:29FNNNN2CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;s6;s7s8;s3s4s5;s1s8;s9;s4;s5s13;s11;s12s15;s6;s6;s7;s7;s3;s12;s13;s13;s14;s14;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4916.inp" -scrdir="/scratch/" chk=000183683.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 000183683 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 19 14 14 14 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 18.9984033 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 12 12 13 13 13 14 14 15 15 16 11 3 6 7 10 21 10 13 27 10 14 8 17 18 9 19 20 9 11 12 15 16 22 14 23 24 25 26 16 28 29 1.3325 1.428 1.5215 1.5221 1.4357 1.0382 1.4409 1.5003 1.0167 1.3203 1.4871 1.5008 1.1131 1.1116 1.504 1.1076 1.1144 1.4173 1.3866 1.3865 1.4058 1.4077 1.0872 1.5622 1.1086 1.104 1.1067 1.1084 1.3942 1.0893 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 10 10 10 13 10 2 2 2 8 8 17 2 2 2 9 9 19 6 6 9 7 7 8 3 3 4 1 1 8 9 9 16 4 4 4 14 14 23 5 5 5 13 13 25 11 11 16 12 12 15 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 7 7 10 21 21 13 27 27 14 8 17 18 17 18 18 9 19 20 19 20 20 9 11 11 8 12 12 4 5 5 8 15 15 16 22 22 14 23 24 23 24 24 13 25 26 25 26 26 16 28 28 15 29 29 108.2766 113.3544 106.6838 111.4141 115.6988 111.6178 105.3581 117.3573 116.9629 107.9233 105.9802 106.1098 112.5209 111.8924 113.1306 107.0585 106.4185 113.259 106.0223 113.1653 111.1526 106.6522 110.4655 131.1273 118.4072 109.397 129.1629 121.4394 119.9501 123.6636 115.9356 119.5671 118.9136 121.5192 118.6562 121.1419 120.2019 103.8874 107.9392 112.9236 111.6044 112.3211 108.101 106.0235 109.2314 109.5893 112.7606 111.5981 107.6032 118.7185 120.5294 120.7521 121.2595 119.2242 119.5163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 21 21 13 13 27 27 10 10 10 27 27 27 14 14 10 10 10 2 2 17 17 18 18 2 2 19 19 20 20 6 6 11 11 6 6 9 9 7 7 8 8 1 1 8 8 9 9 22 22 4 4 4 23 23 23 24 24 24 11 11 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 10 21 10 21 8 17 18 8 17 18 9 19 20 9 19 20 4 5 4 5 3 5 3 5 14 23 24 14 23 24 3 4 13 25 26 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 1 15 1 15 16 22 16 22 16 28 16 28 15 29 15 29 5 25 26 5 25 26 5 25 26 12 29 12 29 -141.9699 89.1344 99.8705 -29.0253 -112.4964 128.3983 11.6352 9.8345 -109.2708 133.966 109.0032 -15.9593 -132.5713 -10.0757 -135.0382 108.3498 55.8761 -132.1477 -173.094 -1.1178 -179.6194 7.8033 -47.4345 139.9883 -9.1266 -127.7277 112.8341 -141.534 99.8649 -19.5733 -174.7434 -2.4725 -3.7379 -125.5069 116.8397 -6.0328 174.0338 109.1902 -70.7433 -129.7831 50.2835 6.5711 -173.7452 131.5909 -48.7253 -108.4244 71.2594 -0.3318 179.9556 179.6112 -0.1014 0.1181 179.9847 -179.811 0.0556 -179.5798 0.3697 0.0705 -179.9799 179.886 -0.1628 0.0186 179.9698 0.0069 -179.9825 -179.9432 0.0675 8.0014 127.4819 -111.2647 124.0521 -116.4673 4.786 -114.3587 5.1219 126.3753 -0.0509 179.9384 179.998 -0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6683 LenP2D= 22310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.76D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00247 0.00709 0.00962 0.01112 0.01260 0.01340 0.01392 0.01566 0.01795 0.02047 0.02084 0.02092 0.02134 0.02163 0.02172 0.02607 0.03437 0.03810 0.04529 0.04815 0.05553 0.05664 0.06049 0.06938 0.07067 0.07684 0.08461 0.08593 0.08605 0.08726 0.09829 0.10932 0.11740 0.13746 0.14321 0.14977 0.15993 0.16000 0.16030 0.19820 0.22003 0.22070 0.22768 0.23535 0.23859 0.23967 0.24957 0.25014 0.25162 0.25676 0.28822 0.28967 0.30716 0.30881 0.31848 0.32133 0.32284 0.32448 0.32671 0.32778 0.32819 0.32958 0.33184 0.33516 0.34741 0.34919 0.35159 0.37534 0.38546 0.40081 0.41412 0.41462 0.41792 0.43980 0.45019 0.45597 0.46708 0.48871 0.51412 0.59465 RFO step: Lambda=-5.48941456D-07. 1 2 3 0.00172654 0.00000286 0.00000000 0.00000535 0.00000515 0.00000515 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 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 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 2.66902 2.70008 2.86071 2.87238 2.63559 1.94290 2.63808 2.79242 1.92410 2.49860 2.84071 2.87615 2.09217 2.07990 2.88539 2.08358 2.09315 2.68011 2.64311 2.66170 2.66020 2.67978 2.06939 2.98520 2.08761 2.09851 2.08667 2.09364 2.67403 2.06727 2.06924 1.93796 1.96251 1.84579 2.07117 2.09804 2.02302 1.88838 2.12832 2.19747 1.83327 1.81854 1.90278 1.90787 1.93670 2.00435 1.89082 1.82814 1.91246 1.89754 2.00322 1.93221 1.88769 1.92083 2.29314 2.06917 1.88969 2.27857 2.11480 2.08693 2.15344 2.04170 2.07868 2.07481 2.12969 2.07367 2.11166 2.09784 1.75820 1.95180 1.94889 1.96003 1.95144 1.89233 1.86222 1.92292 1.91232 1.95343 1.93279 1.88036 2.06902 2.09222 2.12194 2.10999 2.09347 2.07971 -2.39406 1.21071 1.82491 -0.85350 -1.69338 2.52111 0.45716 0.44017 -1.62852 2.59071 1.66838 -0.48899 -2.54876 -0.44937 -2.60674 1.61667 0.39452 -2.79948 3.09242 -0.10158 -3.05493 0.13577 -0.28302 2.90767 -0.23524 -2.32047 1.83871 -2.98862 1.20933 -0.91467 -3.04443 0.04601 -0.19620 -2.32029 1.89706 -0.27072 2.88098 1.77463 -1.35686 -2.35706 0.79463 0.28613 -2.87254 2.38405 -0.77462 -1.75625 1.36826 -0.00991 -3.13634 3.12306 -0.00337 -0.00554 3.13915 -3.13634 0.00836 -3.12554 0.02128 -0.00290 -3.13926 3.13787 -0.00786 -0.00682 3.13063 0.00448 -3.13233 3.14089 0.00408 0.26119 2.36585 -1.81882 2.34047 -1.83805 0.26046 -1.81092 0.29375 2.39226 0.00024 3.13708 -3.13715 -0.00030 0.00032 0.00010 -0.00002 -0.00007 0.00018 0.00000 0.00009 -0.00008 0.00001 0.00000 -0.00010 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00003 -0.00007 -0.00002 -0.00010 -0.00007 -0.00001 0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00001 0.00007 -0.00003 -0.00004 0.00007 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00008 -0.00002 0.00010 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00020 -0.00002 0.00009 -0.00001 -0.00006 -0.00011 0.00006 0.00002 -0.00004 0.00001 0.00007 -0.00004 0.00000 0.00009 0.00001 -0.00003 -0.00008 0.00000 0.00006 -0.00006 -0.00004 0.00000 0.00026 0.00007 -0.00007 0.00006 -0.00009 0.00004 0.00000 -0.00001 -0.00004 -0.00008 0.00015 -0.00027 -0.00042 0.00014 0.00014 -0.00056 -0.00022 -0.00006 -0.00006 0.00003 -0.00005 -0.00003 0.00001 0.00010 -0.00005 -0.00005 0.00006 -0.00008 0.00004 0.00008 0.00009 -0.00009 0.00000 0.00003 -0.00001 -0.00002 -0.00009 0.00002 0.00007 -0.00004 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00017 -0.00009 0.00024 -0.00023 0.00028 -0.00003 0.00011 -0.00027 0.00037 -0.00023 0.00014 -0.00012 -0.00003 -0.00005 0.00008 -0.00001 0.00003 -0.00002 -0.00042 0.00067 -0.00054 0.00055 -0.00035 -0.00029 -0.00040 -0.00036 -0.00031 -0.00042 0.00039 0.00055 0.00044 0.00038 0.00053 0.00043 -0.00049 -0.00027 -0.00168 -0.00146 0.00013 -0.00007 -0.00136 -0.00156 0.00027 0.00067 0.00060 0.00193 0.00234 0.00227 -0.00035 -0.00014 0.00029 0.00065 0.00072 0.00021 0.00014 0.00020 0.00012 0.00031 0.00024 -0.00027 -0.00017 -0.00041 -0.00031 -0.00033 -0.00023 0.00003 -0.00006 0.00009 0.00000 0.00012 0.00010 0.00004 0.00002 -0.00012 -0.00019 0.00000 -0.00007 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00006 0.00006 -0.00034 -0.00073 -0.00093 -0.00065 -0.00104 -0.00124 -0.00065 -0.00104 -0.00124 0.00002 0.00002 0.00002 0.00002 0.00048 0.00028 0.00004 -0.00010 0.00038 -0.00001 0.00020 -0.00031 0.00005 0.00004 -0.00034 0.00000 0.00004 -0.00006 0.00014 -0.00002 -0.00002 -0.00004 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2.19817 1.83346 1.81851 1.90277 1.90795 1.93646 2.00423 1.89112 1.82800 1.91248 1.89737 2.00326 1.93221 1.88791 1.92074 2.29337 2.06904 1.88967 2.27866 2.11473 2.08671 2.15353 2.04182 2.07841 2.07474 2.13004 2.07375 2.11157 2.09786 1.75841 1.95183 1.94889 1.95967 1.95139 1.89249 1.86238 1.92291 1.91254 1.95321 1.93262 1.88039 2.06873 2.09241 2.12204 2.11005 2.09350 2.07962 -2.39483 1.21071 1.82487 -0.85278 -1.69167 2.52312 0.45875 0.44104 -1.62736 2.59146 1.66681 -0.49054 -2.55049 -0.45025 -2.60759 1.61564 0.39269 -2.80163 3.08960 -0.10472 -3.05783 0.13317 -0.28410 2.90690 -0.23201 -2.31695 1.84202 -2.98701 1.21123 -0.91299 -3.04357 0.04655 -0.19454 -2.31847 1.89873 -0.27124 2.88035 1.77396 -1.35763 -2.35760 0.79399 0.28671 -2.87196 2.38459 -0.77408 -1.75539 1.36913 -0.00995 -3.13638 3.12311 -0.00333 -0.00531 3.13931 -3.13621 0.00842 -3.12565 0.02114 -0.00300 -3.13940 3.13771 -0.00803 -0.00691 3.13054 0.00455 -3.13221 3.14099 0.00423 0.25823 2.36286 -1.82205 2.33751 -1.84104 0.25723 -1.81397 0.29066 2.38893 0.00026 3.13706 -3.13712 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000041 0.006950 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.936356e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 12 12 13 13 13 14 14 15 15 16 11 3 6 7 10 21 10 13 27 10 14 8 17 18 9 19 20 9 11 12 15 16 22 14 23 24 25 26 16 28 29 1.4124 1.4288 1.5138 1.52 1.3947 1.0281 1.396 1.4777 1.0182 1.3222 1.5032 1.522 1.1071 1.1006 1.5269 1.1026 1.1076 1.4183 1.3987 1.4085 1.4077 1.4181 1.0951 1.5797 1.1047 1.1105 1.1042 1.1079 1.415 1.094 1.095 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 2 10 10 10 13 10 2 2 2 8 8 17 2 2 2 9 9 19 6 6 9 7 7 8 3 3 4 1 1 8 9 9 16 4 4 4 14 14 23 5 5 5 13 13 25 11 11 16 12 12 15 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 7 7 10 21 21 13 27 27 14 8 17 18 17 18 18 9 19 20 19 20 20 9 11 11 8 12 12 4 5 5 8 15 15 16 22 22 14 23 24 23 24 24 13 25 26 25 26 26 16 28 28 15 29 29 111.037 112.4437 105.7557 118.6692 120.209 115.9104 108.1963 121.9438 125.9056 105.0388 104.1948 109.0215 109.3127 110.9646 114.8407 108.3358 104.7445 109.5757 108.721 114.7759 110.7077 108.1565 110.0557 131.3873 118.5547 108.2712 130.5527 121.169 119.5725 123.3828 116.9806 119.0997 118.878 122.0221 118.8128 120.9893 120.1973 100.7376 111.8297 111.6631 112.3016 111.8091 108.4226 106.6973 110.175 109.568 111.9233 110.7408 107.737 118.546 119.8756 121.578 120.8937 119.947 119.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 21 21 13 13 27 27 10 10 10 27 27 27 14 14 10 10 10 2 2 17 17 18 18 2 2 19 19 20 20 6 6 11 11 6 6 9 9 7 7 8 8 1 1 8 8 9 9 22 22 4 4 4 23 23 23 24 24 24 11 11 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 10 21 10 21 8 17 18 8 17 18 9 19 20 9 19 20 4 5 4 5 3 5 3 5 14 23 24 14 23 24 3 4 13 25 26 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 1 15 1 15 16 22 16 22 16 28 16 28 15 29 15 29 5 25 26 5 25 26 5 25 26 12 29 12 -137.1697 69.3688 104.5598 -48.9017 -97.0236 144.4492 26.1932 25.2198 -93.3074 148.4366 95.5911 -28.0171 -146.033 -25.7472 -149.3555 92.6286 22.6042 -160.3986 177.1828 -5.82 -175.0344 7.779 -16.216 166.5975 -13.4784 -132.9532 105.3505 -171.2353 69.2898 -52.4065 -174.4332 2.6362 -11.2413 -132.943 108.6936 -15.5109 165.0678 101.6787 -77.7426 -135.0498 45.5289 16.3938 -164.5845 136.5961 -44.3822 -100.6259 78.3958 -0.5677 -179.699 178.938 -0.1933 -0.3177 179.8602 -179.6988 0.4791 -179.0802 1.2191 -0.1659 -179.8666 179.7867 -0.4504 -0.3908 179.3721 0.2565 -179.4692 179.9597 0.234 14.965 135.5533 -104.2108 134.0991 -105.3126 14.9233 -103.7579 16.8304 137.0663 0.0135 179.7414 -179.7452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.14290319999992 AuxInfo=1/0/N:16,12,15,13,14,7,6,9,8,11,10,1,4,5,3,2/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,14.2/rA:29FNNNN2CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;s6;s7s8;s3s4s5;s1s8;s9;s4;s5s13;s11;s12s15;s6;s6;s7;s7;s3;s12;s13;s13;s14;s14;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.455860 0.000000 5.141422 1.427989 0.000000 6.935330 2.937143 2.490523 0.000000 7.567654 3.487944 2.430183 2.341672 0.000000 3.031360 1.521472 2.390969 3.967541 4.762763 0.000000 4.730858 1.522123 2.465623 4.093778 4.072321 2.441611 0.000000 2.349779 2.413429 3.330720 5.261388 5.654949 1.500821 2.384690 0.000000 3.629922 2.423447 3.368763 5.325410 5.338698 2.397646 1.504022 1.417309 0.000000 6.487486 2.365856 1.435658 1.440872 1.320317 3.580085 3.303076 4.640711 4.527051 0.000000 1.332472 3.779897 4.584430 6.554681 6.945279 2.629182 3.687625 1.386586 2.408575 5.947977 0.000000 4.132827 3.781950 4.624734 6.633821 6.410456 3.715722 2.611178 2.445616 1.386479 5.752210 2.800380 0.000000 8.420181 4.271825 3.710498 1.500348 2.436125 5.433567 5.194729 6.660514 6.556904 2.339288 7.985520 7.789181 0.000000 8.757745 4.550868 3.663526 2.411806 1.487114 5.835668 5.223596 6.876593 6.591397 2.272276 8.200457 7.699345 1.562248 0.000000 2.358651 4.789713 5.596684 7.682679 7.827709 3.884293 4.285341 2.436623 2.796213 6.953194 1.405835 2.441820 9.053944 9.144749 0.000000 3.620245 4.771695 5.595311 7.699159 7.580308 4.285558 3.851675 2.800947 2.403335 6.853228 2.409114 1.407736 8.951408 8.908522 1.394215 0.000000 3.239197 2.119844 3.158093 4.085162 5.355432 1.113106 3.072371 2.176526 3.089735 4.078639 3.072929 4.349159 5.551966 6.227299 4.350613 4.845888 0.000000 3.023862 2.201404 2.429380 4.054480 4.792252 1.111619 3.308122 2.190641 3.234981 3.649014 2.981787 4.478345 5.526866 5.873798 4.310893 4.897108 1.789036 0.000000 5.544032 2.207994 2.562720 4.257195 3.618466 3.316740 1.107635 3.231387 2.190805 3.203676 4.455705 2.945256 5.140223 4.849361 4.897060 4.272774 4.072349 3.989606 0.000000 5.339005 2.120150 3.241233 4.260020 4.517024 3.064509 1.114374 3.065125 2.171064 3.752638 4.305177 3.042364 5.238076 5.441409 4.828962 4.305796 3.348196 4.063058 1.782162 0.000000 5.268759 2.098251 1.038161 3.364718 2.553588 2.910156 2.588429 3.454661 3.307141 2.058419 4.602950 4.372467 4.390330 3.988062 5.442252 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 1.13091 0.86137 1.02358 0.90478 1.42513 1.20258 1.32266 0.48543 0.36234 0.44430 1.15964 0.83056 0.85324 0.78884 1.00254 0.95979 0.96732 0.23522 0.14297 0.18191 1.15938 0.83088 0.84333 0.77068 0.90027 1.12530 1.00641 0.11428 0.30475 0.26927 1.15934 0.83100 0.83889 0.74255 0.91324 1.03772 1.10335 0.10809 0.28798 0.34518 1.15980 0.83038 0.88256 0.74976 0.89046 1.04775 0.96611 -0.01552 0.29469 0.31723 1.17432 0.81407 0.73310 0.66599 0.81036 0.88409 0.94739 0.08438 0.13730 0.23356 1.17431 0.81408 0.73081 0.67942 0.86423 0.86489 0.91846 0.09965 0.18409 0.21820 1.17429 0.81386 0.75219 0.40365 0.91179 0.88680 0.83383 -0.00328 0.02649 0.16410 1.17437 0.81383 0.75915 0.39015 0.91170 0.88442 0.80792 -0.08711 -0.08827 0.10669 1.17453 0.81430 0.78861 0.23418 0.84943 0.83812 0.81326 -0.05417 0.15305 0.19551 1.17439 0.81386 0.78001 0.26746 0.97624 0.75211 0.81413 -0.00872 0.07006 0.14363 1.17431 0.81408 0.74771 0.54173 0.91197 0.90634 0.82656 0.06734 0.20707 0.23230 1.17436 0.81426 0.73473 0.62186 0.79590 0.88841 0.93893 0.08407 0.13515 0.21713 1.17435 0.81422 0.73747 0.63672 0.83497 0.87537 0.92155 0.10901 0.13712 0.21311 1.17432 0.81415 0.75027 0.53455 0.92872 0.88778 0.82970 0.16015 0.10768 0.21206 1.17439 0.81415 0.75741 0.49864 0.93112 0.88598 0.79953 0.06805 0.07580 0.16645 0.50956 0.24764 0.50362 0.23307 0.50839 0.24520 0.50810 0.24467 0.49289 0.22233 0.51846 0.23225 0.51484 0.25322 0.51734 0.26580 0.51453 0.26316 0.51347 0.26023 0.49813 0.20388 0.51209 0.23197 0.51746 0.24921 -0.8927 -0.5525 -2.9275 3.1101 -83.2252 -95.5524 -95.1721 9.6061 -5.7608 1.1255 8.0914 -4.2359 -3.8555 9.6061 -5.7608 1.1255 -17.4444 18.2074 -59.6724 -23.9088 -2.3981 -44.4585 -8.0973 4.5458 -35.7715 1.7824 -4756.1165 -689.7376 -368.6308 189.2733 -127.6680 145.2019 -65.3687 -85.5105 -77.2346 -1080.5890 -1009.3939 -180.0849 -6.8648 -23.3084 45.3240 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 0 207.14290319999992 AuxInfo=1/0/N:16,12,15,13,14,7,6,9,8,11,10,1,4,5,3,2/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,14.2/rA:29FNNNN2CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;s6;s7s8;s3s4s5;s1s8;s9;s4;s5s13;s11;s12s15;s6;s6;s7;s7;s3;s12;s13;s13;s14;s14;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.480211 0.000000 5.024798 1.428822 0.000000 6.951090 2.811326 2.411601 0.000000 7.270338 3.644376 2.392216 2.317739 0.000000 3.093200 1.513822 2.426125 3.971441 4.770818 0.000000 4.802956 1.520000 2.451575 3.851145 4.409813 2.419023 0.000000 2.423339 2.395433 3.193212 5.158507 5.555811 1.521992 2.387604 0.000000 3.713006 2.413115 3.213545 5.116603 5.384331 2.410061 1.526881 1.418254 0.000000 6.348328 2.428739 1.394693 1.396014 1.322200 3.606458 3.392400 4.546127 4.457562 0.000000 1.412383 3.764557 4.400779 6.466895 6.701791 2.662256 3.708816 1.398674 2.421593 5.784091 0.000000 4.228289 3.787490 4.427655 6.390519 6.409364 3.750619 2.666782 2.462347 1.408512 5.638030 2.815911 0.000000 8.384971 4.234959 3.649084 1.477687 2.473809 5.440798 5.109219 6.586219 6.439422 2.328256 7.892669 7.635989 0.000000 8.497520 4.636265 3.602494 2.355595 1.503238 5.810160 5.463756 6.784970 6.621796 2.244858 7.994576 7.706513 1.579699 0.000000 2.428357 4.780511 5.366448 7.533505 7.566923 3.922404 4.330925 2.454790 2.823532 6.752915 1.407717 2.464524 8.915889 8.932058 0.000000 3.714846 4.774210 5.363325 7.487375 7.426178 4.331451 3.909918 2.826142 2.433131 6.677229 2.426473 1.418079 8.790155 8.791794 1.415036 0.000000 3.365570 2.147066 3.293293 4.298357 5.529039 1.107131 2.940144 2.178987 3.030322 4.271590 3.129072 4.317101 5.765760 6.386957 4.391332 4.857137 0.000000 3.043745 2.145960 2.467196 4.009100 4.603719 1.100637 3.324915 2.221558 3.280319 3.558892 3.015476 4.548635 5.419652 5.635590 4.358887 4.969169 1.789921 0.000000 5.666231 2.156187 2.515896 3.801965 3.954381 3.331439 1.102585 3.270676 2.226675 3.186196 4.518652 3.008871 4.840351 5.017131 4.979816 4.353465 3.962913 4.077388 0.000000 5.323062 2.148960 3.317172 4.159420 5.139406 2.931171 1.107645 2.997744 2.180433 4.045852 4.262400 3.131437 5.371639 5.991760 4.846451 4.375940 3.055701 3.952364 1.789888 0.000000 4.898134 2.139367 1.028136 3.314823 2.579749 2.845873 2.739507 3.179517 3.128779 2.062860 4.203857 4.128500 4.386443 4.009649 5.005495 4.960012 3.873971 2.806312 2.634193 3.776211 0.000000 5.323349 4.328290 4.901009 6.693837 6.627858 4.592836 2.973374 3.457863 2.184356 5.956190 3.910973 1.095073 7.818049 7.873240 3.454580 2.184556 5.137590 5.432698 2.991342 3.297164 4.595066 0.000000 8.884165 4.944102 4.430088 2.148950 3.327909 5.982883 5.965378 7.262074 7.264724 3.172821 8.534399 8.525486 1.104715 2.245067 9.648113 9.631680 6.182697 5.854216 5.818001 6.164096 5.216370 8.774865 0.000000 9.004121 4.639886 4.231089 2.151333 3.117499 5.978669 5.236385 7.022075 6.676909 2.991240 8.381756 7.788865 1.110482 2.243226 9.315954 9.041035 6.249226 6.132618 4.849261 5.344568 4.949844 7.829768 1.796925 0.000000 9.363218 5.402801 4.382284 3.228171 2.150345 6.679427 6.009193 7.534530 7.203070 3.077052 8.756422 8.171818 2.239931 1.104217 9.590318 9.315701 7.283894 6.587749 5.390819 6.508514 4.669629 8.203011 2.908749 2.423286 0.000000 8.807200 5.288046 4.180894 2.995076 2.145411 6.278418 6.286006 7.332577 7.343331 2.914023 8.460999 8.467435 2.227671 1.107908 9.467657 9.458841 6.846506 5.919868 5.933105 6.858979 4.543015 8.723557 2.406205 3.063831 1.786659 0.000000 6.659116 2.506743 2.661867 1.018190 3.246487 3.592032 3.517618 4.838587 4.820406 2.118883 6.173977 6.136584 2.232707 3.351392 7.267171 7.237654 3.688285 3.811581 3.686182 3.596850 3.667194 6.467510 2.704034 2.623111 4.160744 3.980304 0.000000 2.650466 5.801474 6.335367 8.529051 8.506659 4.824991 5.421465 3.437263 3.917327 7.728678 2.170845 3.463265 9.917498 9.890861 1.093950 2.195514 5.232269 5.131724 6.064148 5.919055 5.929883 4.368544 10.620415 10.358790 10.566643 10.370733 8.272141 0.000000 4.595038 5.807286 6.345493 8.474231 8.298583 5.425123 4.831650 3.921081 3.428316 7.627021 3.417506 2.181801 9.733998 9.681701 2.170534 1.094993 5.933288 6.051709 5.147946 5.239571 5.874278 2.515501 10.612805 9.934102 10.136683 10.373593 8.243885 2.521524 0.000000 1.3826375 0.2382682 0.2232571 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6714 LenP2D= 22413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.23D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.588542259414 -744.594221802347 -0.005679542933 -744.738126330674 -0.143904528327 -744.722223427346 0.015902903328 -744.803881408047 -0.081657980701 -744.807862638764 -0.003981230716 -744.808245946755 -0.000383307992 -744.808333032601 -0.000087085845 -744.808335872831 -0.000002840230 -744.808278895390 0.000056977441 -744.808279144404 -0.000000249014 -744.808279127273 0.000000017131 -744.808279211925 -0.000000084652 -744.808279218241 -0.000000006316 -744.808279218771 -0.000000000530 -744.808279218841 -0.000000000070 -744.808279218867 -0.000000000026 -744.808279219 17 7.416432002233e+02 -3.842406684779e+03 1.304265311305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.51208545e-01 -2.17364782e-01 -1.15177826e+00 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 9 7 7 7 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 -0.009163943 0.052180403 0.031487998 -0.019533626 0.004289298 0.011735538 0.033786238 -0.012809587 -0.004181476 -0.002907009 -0.023464078 0.001381959 -0.011892916 -0.002059752 0.003711180 0.001985594 0.017270440 -0.006732927 0.008696926 0.002704719 -0.017442591 0.006421550 -0.010318721 -0.007152794 0.008227145 0.010385361 0.005931011 0.003612818 0.005962491 0.007642840 -0.000003291 -0.039199214 -0.022660284 -0.005943428 -0.008431719 -0.003670791 0.004713339 0.014178215 0.003934429 -0.000431674 -0.001367224 0.003434138 -0.002817492 0.005326775 0.003631881 -0.005416844 -0.011193776 -0.005730483 -0.004155072 -0.000517983 0.003645798 0.004484973 -0.004510005 -0.005712455 0.003382753 0.003115387 0.002883819 -0.002754984 -0.003829957 0.002439054 0.002607162 0.002316440 0.000301754 0.000698957 -0.004594445 -0.002687559 0.000963373 -0.002762370 -0.002773369 -0.002029015 0.000107900 -0.002594472 0.000365215 0.000503254 0.000778929 -0.000806074 0.000101213 -0.001548973 -0.006930826 0.005560389 -0.001618737 -0.002273967 0.002503688 0.001874225 -0.002885881 -0.001447143 -0.000307641 0.052180403 0.011054274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.825474451469 -744.825558412275 -0.000083960805 -744.825557225158 0.000001187117 -744.825593654506 -0.000036429348 -744.825593758529 -0.000000104023 -744.825593852243 -0.000000093714 -744.825593994246 -0.000000142004 -744.825594006021 -0.000000011775 -744.825594006390 -0.000000000368 -744.825594006480 -0.000000000090 -744.825594006509 -0.000000000029 -744.825594007 11 7.412755745232e+02 -3.843131728459e+03 1.304837233497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.280329 -14.047550 -14.032869 -13.997761 -13.944824 -9.999476 -9.975171 -9.945075 -9.943620 -9.934454 -9.932656 -9.928328 -9.926787 -9.925500 -9.924350 -9.907235 -1.107658 -0.932943 -0.879890 -0.813189 -0.774588 -0.759464 -0.707009 -0.698389 -0.660284 -0.651072 -0.593707 -0.555669 -0.554409 -0.547082 -0.523656 -0.491531 -0.487823 -0.473084 -0.448128 -0.432398 -0.425087 -0.417829 -0.414260 -0.395794 -0.391233 -0.386038 -0.376774 -0.362042 -0.354369 -0.349917 -0.334069 -0.326236 -0.324129 -0.318607 -0.316189 -0.310300 -0.237321 -0.233505 -0.213163 -0.201609 -0.192344 -0.154067 -0.055343 -0.051424 0.025686 0.036649 0.058008 0.063825 0.076940 0.085194 0.088674 0.098469 0.110585 0.115633 0.117692 0.123667 0.126799 0.130647 0.136005 0.149407 0.158505 0.163483 0.169418 0.174163 0.197947 0.200072 0.214118 0.216928 0.224852 0.230268 0.245311 0.252498 0.261286 0.262292 0.270520 0.276674 0.282882 0.284392 0.291218 0.309585 0.310710 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86133 1.02590 0.91649 1.41796 1.22267 1.27516 0.49681 0.41223 0.43926 1.15958 0.83066 0.84761 0.77565 1.04100 0.96885 0.92801 0.24644 0.15960 0.14228 1.15914 0.83119 0.82320 0.71741 0.92920 1.11220 1.05425 0.13750 0.30455 0.28322 1.15913 0.83127 0.82304 0.69271 0.93367 1.08441 1.09907 0.12222 0.32725 0.34790 1.15979 0.83039 0.87922 0.75211 0.86683 1.01727 1.02189 -0.00667 0.30381 0.32703 1.17433 0.81407 0.73412 0.66710 0.80893 0.88726 0.94417 0.09312 0.12487 0.23831 1.17433 0.81406 0.73149 0.67966 0.85658 0.89296 0.88994 0.10988 0.22032 0.16052 1.17433 0.81389 0.75175 0.41290 0.89823 0.86890 0.84849 0.00238 0.04425 0.10471 1.17441 0.81387 0.75698 0.41542 0.89578 0.86831 0.82093 -0.04842 -0.04760 0.04994 1.17446 0.81442 0.78917 0.15559 0.85179 0.84198 0.84251 -0.04972 0.17409 0.17278 1.17450 0.81384 0.77545 0.34943 0.95582 0.75890 0.77865 0.01295 0.07655 0.12627 1.17436 0.81410 0.74812 0.55651 0.89238 0.88377 0.84577 0.08189 0.20207 0.22421 1.17437 0.81427 0.73469 0.61719 0.78770 0.90536 0.92414 0.06866 0.16820 0.17434 1.17438 0.81422 0.73676 0.64246 0.83149 0.89720 0.88939 0.11013 0.18324 0.17075 1.17435 0.81415 0.75108 0.54553 0.91522 0.86433 0.85004 0.15676 0.11530 0.18623 1.17443 0.81416 0.75749 0.51401 0.91279 0.86740 0.81897 0.08476 0.11974 0.11516 0.51051 0.24296 0.50802 0.22089 0.51014 0.23520 0.51035 0.24457 0.48973 0.20710 0.51461 0.23938 0.51624 0.26092 0.51593 0.27231 0.51598 0.26576 0.51506 0.26768 0.48793 0.19802 0.50910 0.23424 0.51465 0.25112 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 F N N N 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 -0.198789 -0.099687 -0.351845 -0.420666 -0.151682 -0.486280 -0.529740 0.080175 0.300382 0.232943 0.177632 -0.423192 -0.368922 -0.450021 -0.372997 -0.178907 0.246525 0.271090 0.254667 0.245081 0.303166 0.246013 0.222844 0.211752 0.218262 0.217261 0.314046 0.256660 0.234227 0.00000 -5.86317946e-01 4.00119202e-02 -1.46318263e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4903 0.1017 -3.7190 4.0078 -85.8877 -95.1324 -96.3260 12.4192 -5.4931 2.6864 6.5610 -2.6837 -3.8773 12.4192 -5.4931 2.6864 -28.7606 28.0724 -73.0719 -22.9819 -3.1933 -41.1897 -13.9786 8.4195 -38.7092 11.4917 -4651.5117 -615.5220 -529.3049 239.5997 -130.4477 139.7412 -45.6971 -65.4690 -54.9432 -1009.6359 -1015.1407 -199.8929 3.1375 -12.4967 69.6055 0 -744.825594 5.771E-9 9.477E-5 4.8779112,-1.9952653,-2.8826459,9.2333852,-4.0840036,1.9972801 C01 [X(C11H13F1N4)] -0.5863179 0.0400119 -1.4631826 @ -0.000027294 0.000250917 0.000197676 -0.000072193 0.000073260 -0.000124864 -0.000111171 -0.000035513 0.000205183 0.000168537 0.000015230 -0.000170484 0.000113838 0.000036997 -0.000056693 0.000065170 -0.000043148 -0.000022959 0.000084796 0.000027295 0.000019448 -0.000031870 0.000096731 0.000086219 -0.000040488 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AuxInfo=1/0/N:16,12,15,13,14,7,6,9,8,11,10,1,4,5,3,2/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,14.2/rA:29FNNNN2CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;s6;s7s8;s3s4s5;s1s8;s9;s4;s5s13;s11;s12s15;s6;s6;s7;s7;s3;s12;s13;s13;s14;s14;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000183683 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13FN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.14290319999992 0 1 AuxInfo=1/0/N:16,12,15,13,14,7,6,9,8,11,10,1,4,5,3,2/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,14.2/rA:29FNNNN2CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;s6;s7s8;s3s4s5;s1s8;s9;s4;s5s13;s11;s12s15;s6;s6;s7;s7;s3;s12;s13;s13;s14;s14;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5491.inp" -scrdir="/scratch/" chk=000183683-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 000183683 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 19 14 14 14 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 18.9984033 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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| 0.000439 0.000114 0.030301 0.013384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.392271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.1933360216 186 436 186 58 58 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 29 29 29 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 0 207.14290319999992 AuxInfo=1/0/N:16,12,15,13,14,7,6,9,8,11,10,1,4,5,3,2/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,14.2/rA:29FNNNN2CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;s6;s7s8;s3s4s5;s1s8;s9;s4;s5s13;s11;s12s15;s6;s6;s7;s7;s3;s12;s13;s13;s14;s14;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.480211 0.000000 5.024798 1.428823 0.000000 6.951090 2.811326 2.411600 0.000000 7.270337 3.644376 2.392215 2.317739 0.000000 3.093200 1.513822 2.426126 3.971440 4.770817 0.000000 4.802955 1.520001 2.451575 3.851146 4.409813 2.419023 0.000000 2.423338 2.395434 3.193213 5.158507 5.555812 1.521992 2.387603 0.000000 3.713005 2.413115 3.213545 5.116602 5.384330 2.410061 1.526880 1.418254 0.000000 6.348329 2.428739 1.394693 1.396014 1.322199 3.606458 3.392401 4.546128 4.457562 0.000000 1.412383 3.764557 4.400779 6.466895 6.701791 2.662257 3.708816 1.398674 2.421594 5.784092 0.000000 4.228288 3.787490 4.427654 6.390519 6.409364 3.750619 2.666781 2.462347 1.408512 5.638030 2.815911 0.000000 8.384970 4.234959 3.649083 1.477687 2.473809 5.440797 5.109219 6.586218 6.439421 2.328255 7.892669 7.635988 0.000000 8.497520 4.636265 3.602493 2.355595 1.503239 5.810160 5.463756 6.784971 6.621795 2.244858 7.994576 7.706512 1.579699 0.000000 2.428356 4.780511 5.366448 7.533505 7.566923 3.922405 4.330924 2.454790 2.823532 6.752915 1.407716 2.464524 8.915888 8.932058 0.000000 3.714846 4.774211 5.363326 7.487375 7.426178 4.331452 3.909918 2.826142 2.433132 6.677230 2.426473 1.418080 8.790155 8.791794 1.415036 0.000000 3.365570 2.147065 3.293293 4.298356 5.529038 1.107130 2.940143 2.178987 3.030322 4.271590 3.129072 4.317100 5.765759 6.386957 4.391332 4.857137 0.000000 3.043746 2.145959 2.467196 4.009099 4.603718 1.100637 3.324915 2.221558 3.280318 3.558892 3.015477 4.548635 5.419651 5.635590 4.358887 4.969169 1.789921 0.000000 5.666231 2.156187 2.515896 3.801966 3.954381 3.331439 1.102585 3.270676 2.226675 3.186197 4.518652 3.008870 4.840351 5.017131 4.979816 4.353465 3.962913 4.077388 0.000000 5.323062 2.148960 3.317172 4.159420 5.139405 2.931171 1.107645 2.997744 2.180433 4.045852 4.262400 3.131436 5.371638 5.991760 4.846451 4.375941 3.055701 3.952363 1.789888 0.000000 4.898133 2.139367 1.028136 3.314823 2.579749 2.845873 2.739507 3.179517 3.128779 2.062861 4.203856 4.128500 4.386443 4.009650 5.005495 4.960012 3.873970 2.806311 2.634193 3.776211 0.000000 5.323348 4.328291 4.901009 6.693838 6.627858 4.592837 2.973374 3.457864 2.184356 5.956191 3.910973 1.095073 7.818049 7.873240 3.454580 2.184557 5.137590 5.432698 2.991341 3.297164 4.595066 0.000000 8.884165 4.944102 4.430088 2.148950 3.327908 5.982882 5.965378 7.262074 7.264724 3.172820 8.534399 8.525485 1.104715 2.245066 9.648113 9.631680 6.182697 5.854215 5.818002 6.164096 5.216370 8.774865 0.000000 9.004121 4.639886 4.231089 2.151333 3.117500 5.978668 5.236385 7.022075 6.676908 2.991240 8.381756 7.788865 1.110482 2.243226 9.315954 9.041036 6.249226 6.132617 4.849262 5.344569 4.949845 7.829769 1.796925 0.000000 9.363218 5.402801 4.382284 3.228171 2.150346 6.679427 6.009193 7.534530 7.203070 3.077052 8.756422 8.171817 2.239931 1.104217 9.590318 9.315702 7.283893 6.587749 5.390819 6.508514 4.669629 8.203011 2.908749 2.423286 0.000000 8.807200 5.288047 4.180894 2.995077 2.145412 6.278419 6.286007 7.332578 7.343331 2.914023 8.461000 8.467435 2.227672 1.107909 9.467657 9.458842 6.846506 5.919868 5.933106 6.858980 4.543016 8.723558 2.406204 3.063831 1.786659 0.000000 6.659116 2.506743 2.661867 1.018190 3.246487 3.592031 3.517618 4.838586 4.820405 2.118883 6.173977 6.136583 2.232707 3.351392 7.267171 7.237654 3.688284 3.811581 3.686182 3.596850 3.667194 6.467510 2.704034 2.623111 4.160744 3.980305 0.000000 2.650466 5.801474 6.335367 8.529050 8.506659 4.824992 5.421464 3.437263 3.917327 7.728678 2.170845 3.463265 9.917498 9.890861 1.093950 2.195513 5.232269 5.131725 6.064147 5.919055 5.929882 4.368544 10.620415 10.358789 10.566643 10.370733 8.272141 0.000000 4.595037 5.807285 6.345493 8.474231 8.298582 5.425124 4.831649 3.921081 3.428316 7.627021 3.417505 2.181801 9.733997 9.681701 2.170534 1.094992 5.933287 6.051708 5.147945 5.239570 5.874277 2.515501 10.612804 9.934102 10.136682 10.373593 8.243885 2.521523 0.000000 C11H13FN4 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 0 207.14290319999992 AuxInfo=1/0/N:16,12,15,13,14,7,6,9,8,11,10,1,4,5,3,2/CRV:1.3,2.3,3.3,8.3,9.3,10.3,11.3,14.2/rA:29FNNNN2CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;;;s2;s2;s6;s7s8;s3s4s5;s1s8;s9;s4;s5s13;s11;s12s15;s6;s6;s7;s7;s3;s12;s13;s13;s14;s14;s4;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3826377 0.2382682 0.2232571 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= 7503 NPrTT= 38601 LenC2= 6714 LenP2D= 22413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.23D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.610154917743 -744.678911252671 -0.068756334928 -744.742469433528 -0.063558180857 -744.328379533145 0.414089900383 -744.786492772916 -0.458113239771 -744.824704776402 -0.038212003487 -744.825477860594 -0.000773084191 -744.825529521183 -0.000051660590 -744.825539551564 -0.000010030380 -744.825551747986 -0.000012196422 -744.825551590874 0.000000157112 -744.825551947018 -0.000000356144 -744.825551989411 -0.000000042392 -744.825552009310 -0.000000019899 -744.825552009894 -0.000000000584 -744.825552009943 -0.000000000049 -744.825552009931 0.000000000013 -744.825552010 17 7.412757754935e+02 -3.843132149864e+03 1.304837486339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510331. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 2.65D+02 7.27D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 6.44D+01 2.30D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 4.52D-01 8.74D-02. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 2.02D-04 1.35D-03. 62 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 3.30D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 2.52D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 6.39D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.125 -1.981 128.010 -9.306 2.914 103.650 296.438 6.484 258.034 -20.901 10.393 193.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1531.600S 2017-10-15T03:15:14.000+02:00 -24.28033 -14.04754 -14.03286 -13.99775 -13.94481 -9.99947 -9.97515 -9.94507 -9.94363 -9.93446 -9.93266 -9.92833 -9.92679 -9.92549 -9.92435 -9.90723 -1.10766 -0.93294 -0.87988 -0.81318 -0.77458 -0.75946 -0.70701 -0.69839 -0.66029 -0.65107 -0.59371 -0.55567 -0.55441 -0.54708 -0.52365 -0.49153 -0.48782 -0.47308 -0.44813 -0.43240 -0.42508 -0.41783 -0.41426 -0.39579 -0.39123 -0.38604 -0.37677 -0.36204 -0.35436 -0.34992 -0.33407 -0.32623 -0.32413 -0.31861 -0.31619 -0.31029 -0.23732 -0.23351 -0.21316 -0.20161 -0.19233 -0.15406 -0.05534 -0.05143 0.02569 0.03665 0.05801 0.06383 0.07694 0.08517 0.08868 0.09847 0.11059 0.11564 0.11771 0.12365 0.12680 0.13064 0.13600 0.14940 0.15847 0.16344 0.16942 0.17416 0.19793 0.20008 0.21414 0.21695 0.22484 0.23027 0.24529 0.25249 0.26127 0.26233 0.27053 0.27667 0.28287 0.28445 0.29119 0.30960 0.31071 0.31722 0.33023 0.33743 0.34856 0.35650 0.36568 0.37194 0.37720 0.38619 0.38867 0.39319 0.39686 0.40158 0.40904 0.41610 0.42714 0.45370 0.46029 0.46434 0.48119 0.49778 0.52250 0.52945 0.54235 0.54852 0.56226 0.58269 0.60278 0.60674 0.62228 0.63087 0.64389 0.67073 0.68574 0.71185 0.73093 0.74072 0.75508 0.79348 0.83135 0.84439 0.87247 0.89206 0.90538 0.91732 0.92551 0.92960 0.93545 0.94265 0.94911 0.98087 0.99121 0.99820 1.01381 1.05794 1.06402 1.09586 1.10266 1.12346 1.13603 1.16537 1.17348 1.17961 1.21503 1.24741 1.29792 1.35858 1.37314 1.41818 1.46530 1.50863 1.52932 1.92103 22.26957 22.41925 22.51903 22.53444 22.54359 22.59735 22.60715 22.62260 22.65368 22.67327 22.77297 31.45670 31.50070 31.51131 31.58262 52.98280 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 F N N N 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 -0.198795 -0.099592 -0.351975 -0.420774 -0.151817 -0.486371 -0.529805 0.080027 0.300436 0.233329 0.177705 -0.423174 -0.368864 -0.449987 -0.372978 -0.178926 0.246543 0.271092 0.254703 0.245068 0.303173 0.246014 0.222798 0.211721 0.218259 0.217260 0.314058 0.256645 0.234228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F N N N N C C C C C C C C C C C -0.198795 -0.099592 -0.048802 -0.106716 -0.151817 0.031264 -0.030034 0.080027 0.300436 0.233329 0.177705 -0.177159 0.065655 -0.014468 -0.116334 0.055303 0.00000 5.89020093e-01 -8.36218166e-01 1.19983822e+00 1.98124547e+02 -1.98080603e+00 1.28009979e+02 -9.30624613e+00 2.91373555e+00 1.03649642e+02 -14.5564 -6.5787 -5.8920 -0.0008 -0.0006 -0.0002 20.1126 31.6034 53.9647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1046 31.5617 53.8090 118.2776 128.4671 137.2370 200.9396 222.7364 233.9012 245.4971 316.3997 413.6450 425.2517 462.6249 478.0629 493.3110 495.7401 532.3507 538.5158 580.3403 620.3943 652.1010 693.9221 700.2112 707.6944 772.2120 782.9852 813.8951 827.7932 842.9272 884.8072 893.0877 944.7289 945.8512 954.4733 962.2169 971.1390 1002.8816 1044.3903 1053.9179 1062.0215 1078.5253 1087.1474 1159.7126 1168.2751 1170.1216 1177.5516 1196.8583 1218.1407 1226.5839 1242.6464 1254.7942 1280.0463 1282.7149 1283.4439 1322.7142 1391.6312 1407.3858 1444.6540 1449.0601 1456.7136 1464.0428 1471.8041 1481.5753 1514.6436 1592.0167 1625.2835 1632.0415 2949.1852 2978.2766 2987.0132 2994.1871 3032.3842 3052.5501 3077.6704 3098.3286 3138.5247 3157.3212 3178.4782 3445.4107 3600.1409 4.9043 4.9049 4.4591 2.7363 3.5628 4.2691 4.3331 4.1352 4.5599 4.0620 2.5213 3.3929 4.0440 1.4205 2.3266 3.4360 3.2719 1.6230 3.6550 5.4711 6.9832 7.4915 2.8169 3.9966 3.5087 4.3244 1.4917 4.1137 4.7756 1.5864 1.3958 3.8292 3.1156 3.3864 2.8238 2.6048 1.6501 2.4346 2.4517 2.5005 2.6589 1.7557 1.9299 1.6141 1.1350 1.1687 2.2857 1.1416 1.9759 1.7737 1.5628 1.4132 1.4291 1.4232 1.6542 1.5155 3.3991 1.8432 1.8585 1.3248 2.0030 1.4876 1.3683 1.3509 1.5962 7.1927 5.3533 8.9478 1.0670 1.0675 1.0662 1.0679 1.0933 1.1024 1.0981 1.0966 1.0875 1.0935 1.0976 1.0759 1.0788 0.0012 0.0029 0.0076 0.0226 0.0346 0.0474 0.1031 0.1209 0.1470 0.1442 0.1487 0.3420 0.4309 0.1791 0.3133 0.4927 0.4738 0.2710 0.6245 1.0856 1.5836 1.8769 0.7992 1.1545 1.0353 1.5193 0.5388 1.6055 1.9281 0.6641 0.6438 1.7995 1.6384 1.7850 1.5157 1.4209 0.9169 1.4427 1.5756 1.6364 1.7669 1.2033 1.3439 1.2791 0.9127 0.9428 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