Gaussian 09 GINC-KIMIK2021 CBGUSER 000247405 EM64L-G09RevD.01 26-Jan-2018 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 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,7,8,17,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s9s13;s10s14;s1s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2298.inp" -scrdir="/scratch/" chk=000247405.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 000247405 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 3 4 17 5 7 6 8 9 11 10 12 13 18 14 19 15 20 16 21 22 23 24 25 26 27 15 28 16 29 30 31 32 1.2145 1.4485 1.4508 1.4151 1.4138 1.4071 1.4145 1.4062 1.4047 1.4935 1.4038 1.4925 1.3939 1.0912 1.3949 1.0915 1.3954 1.09 1.3961 1.0893 1.1 1.0995 1.1005 1.1 1.0975 1.1011 1.3989 1.0892 1.3977 1.0886 1.089 1.0885 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 13 4 4 14 5 5 15 6 6 16 5 5 5 22 22 23 6 6 6 25 25 26 7 7 15 8 8 16 9 9 13 10 10 14 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 17 17 5 7 7 6 8 8 9 11 11 10 12 12 13 18 18 14 19 19 15 20 20 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 13 30 30 14 31 31 2 32 32 118.1029 119.4949 121.9856 121.3022 118.1542 120.5428 121.1965 118.317 120.4848 118.2582 122.6936 119.0466 118.3017 122.3024 119.3958 120.0088 119.7395 120.2516 120.0238 119.9009 120.054 121.144 119.3338 119.5211 121.1541 119.3688 119.4752 111.7498 111.4696 112.7587 106.6414 106.2462 107.6134 111.63 112.5114 111.1463 106.9817 107.0841 107.1888 119.9616 119.8984 120.1395 119.9913 119.7862 120.2222 120.0661 119.9399 119.9937 120.0261 119.918 120.0545 121.7289 124.1488 114.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 17 3 3 17 17 3 3 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 11 11 3 3 3 9 9 9 4 4 12 12 4 4 4 10 10 10 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 28 28 8 8 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 7 5 7 6 8 6 8 1 32 1 32 9 11 9 11 13 18 13 18 10 12 10 12 14 19 14 19 15 20 15 20 22 23 24 22 23 24 16 21 16 21 25 26 27 25 26 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 9 30 9 30 10 31 10 31 129.5036 -50.8394 -57.7558 121.9012 -54.0606 126.4119 133.39 -46.1374 -176.4882 3.6922 -4.0397 176.1408 178.07 -2.3876 -1.5788 177.9636 -178.7419 1.3841 0.9177 -178.9562 178.9208 -1.1237 -1.5619 178.3936 -179.4966 2.1822 0.9725 -177.3488 1.0939 -179.2841 -178.4656 1.1563 -146.4253 94.3505 -26.821 33.1137 -86.1105 152.718 0.9968 -179.4982 -178.96 0.545 -45.2312 -165.5258 74.2556 134.7238 14.4292 -105.7894 0.2675 -179.9905 -179.8593 -0.1172 0.2195 -179.5727 178.5382 -1.254 0.0615 179.8677 -179.5598 0.2465 0.1678 179.7294 -179.3368 0.2248 -0.7572 179.4367 179.5015 -0.3047 -0.7891 179.6499 179.0022 -0.5588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8196 LenP2D= 27562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.89D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00853 0.01027 0.01354 0.01504 0.01557 0.01572 0.01761 0.01806 0.01903 0.02064 0.02070 0.02073 0.02087 0.02098 0.02101 0.02124 0.02128 0.02129 0.02141 0.02144 0.02191 0.02237 0.03626 0.07119 0.07218 0.07276 0.07289 0.07880 0.14525 0.15685 0.15957 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16015 0.16035 0.16057 0.16223 0.21943 0.22011 0.22371 0.22428 0.23756 0.24039 0.24468 0.24501 0.24680 0.24921 0.26012 0.31038 0.32800 0.33150 0.33532 0.33592 0.33647 0.33730 0.33759 0.33903 0.34372 0.34666 0.34723 0.34829 0.34904 0.34931 0.34959 0.34983 0.35419 0.35792 0.38633 0.39316 0.41340 0.41472 0.42671 0.43846 0.44783 0.45162 0.45663 0.45769 0.45876 0.45970 0.46334 0.49115 0.51889 0.84307 RFO step: Lambda=-2.34317096D-07. 1 2 3 0.00193522 0.00000296 0.00000000 0.00000279 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.37579 2.74472 2.75094 2.65423 2.69783 2.68088 2.69326 2.67452 2.68410 2.87266 2.67973 2.86562 2.66129 2.06909 2.66425 2.06704 2.66539 2.07272 2.66875 2.07214 2.08639 2.09148 2.08479 2.08872 2.08440 2.09005 2.67312 2.06979 2.67062 2.06949 2.06992 2.07032 2.10001 2.08251 2.07763 2.10877 2.12080 2.05885 2.10351 2.10184 2.07139 2.10996 2.05159 2.15188 2.07940 2.05306 2.13178 2.09825 2.10639 2.07494 2.10184 2.10063 2.08102 2.10144 2.13078 2.06618 2.08604 2.12522 2.06966 2.08819 1.92488 1.95596 1.95481 1.86830 1.88832 1.86782 1.94245 1.93210 1.95195 1.88559 1.86550 1.88319 2.08722 2.09288 2.10304 2.08749 2.09285 2.10284 2.08644 2.09592 2.10075 2.08962 2.09409 2.09941 2.19392 2.14444 1.94471 2.35763 -0.77852 -0.96318 2.18385 -1.06897 2.07345 2.25512 -0.88564 -3.10426 0.02193 -0.14466 2.98153 3.11724 -0.05140 -0.02993 3.08461 -3.13098 0.00734 0.01600 -3.12886 3.11335 -0.04302 -0.02909 3.09772 -3.12597 0.02993 0.01646 -3.11082 0.02040 3.14077 -3.09531 0.02506 -2.56210 1.64153 -0.45800 0.55204 -1.52752 2.65614 0.01975 -3.13846 -3.10736 0.01761 -0.86607 -2.96339 1.21916 2.26037 0.16305 -1.93758 0.00872 3.14039 -3.12955 0.00211 0.00654 -3.13651 3.13365 -0.00940 0.00357 3.13244 -3.11656 0.01230 0.00246 3.13264 -3.12234 0.00784 -0.01838 3.13597 3.13320 0.00437 -0.01588 3.13717 3.12718 -0.00296 0.00005 0.00005 -0.00009 0.00010 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00006 -0.00001 -0.00004 0.00000 -0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00010 -0.00019 0.00010 -0.00006 0.00005 0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00007 -0.00005 0.00012 -0.00001 0.00000 -0.00005 -0.00005 -0.00006 0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00006 0.00001 0.00004 0.00003 0.00007 0.00006 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00020 0.00023 -0.00030 0.00004 0.00001 -0.00001 0.00000 -0.00007 0.00003 0.00004 -0.00004 -0.00012 0.00016 -0.00004 0.00003 0.00000 0.00004 -0.00009 0.00005 0.00001 -0.00004 0.00004 0.00005 -0.00009 0.00003 0.00005 -0.00010 0.00005 -0.00008 0.00001 -0.00022 0.00006 0.00031 -0.00005 -0.00014 -0.00019 0.00014 0.00008 -0.00004 0.00016 -0.00006 0.00001 0.00005 -0.00001 -0.00007 0.00008 0.00001 -0.00004 0.00003 -0.00004 -0.00007 0.00011 0.00000 -0.00001 0.00001 0.00003 -0.00007 -0.00017 -0.00027 -0.00101 -0.00123 -0.00076 -0.00099 -0.00073 -0.00090 -0.00092 -0.00109 -0.00001 -0.00012 0.00009 -0.00002 0.00003 -0.00016 -0.00007 -0.00026 -0.00005 -0.00031 0.00018 -0.00008 0.00003 -0.00034 -0.00020 -0.00057 0.00001 -0.00018 0.00011 -0.00008 -0.00134 -0.00137 -0.00115 -0.00145 -0.00148 -0.00126 0.00006 -0.00002 0.00031 0.00023 -0.00356 -0.00344 -0.00361 -0.00383 -0.00371 -0.00387 -0.00005 -0.00016 0.00015 0.00004 -0.00002 0.00000 0.00035 0.00037 -0.00012 -0.00012 0.00007 0.00007 -0.00027 -0.00012 -0.00019 -0.00004 0.00014 0.00014 0.00026 0.00026 0.00025 0.00010 0.00024 0.00008 -0.00009 0.00015 -0.00024 0.00020 -0.00002 -0.00001 0.00004 0.00011 0.00000 0.00001 0.00008 0.00006 0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00007 -0.00002 -0.00002 0.00001 -0.00006 -0.00007 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00008 0.00033 -0.00048 0.00017 -0.00017 0.00013 0.00004 0.00016 -0.00003 -0.00013 -0.00002 -0.00019 0.00021 0.00000 0.00016 -0.00017 -0.00001 -0.00004 0.00005 0.00009 -0.00001 -0.00009 -0.00001 0.00004 -0.00002 0.00008 -0.00006 -0.00002 0.00009 0.00000 -0.00010 -0.00002 0.00008 -0.00005 -0.00001 0.00003 0.00011 -0.00010 -0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00006 0.00003 0.00003 0.00004 0.00007 -0.00011 -0.00095 -0.00089 -0.00084 -0.00079 0.00085 0.00169 0.00082 0.00166 0.00038 0.00050 0.00050 0.00062 0.00012 0.00009 0.00006 0.00004 -0.00007 0.00014 -0.00002 0.00019 0.00062 0.00002 -0.00024 -0.00084 -0.00060 -0.00041 0.00024 0.00043 -0.00012 0.00008 -0.00009 0.00011 -0.00137 -0.00140 -0.00127 -0.00139 -0.00143 -0.00129 -0.00003 0.00008 0.00056 0.00067 -0.00124 -0.00113 -0.00120 -0.00186 -0.00174 -0.00182 0.00003 0.00006 -0.00018 -0.00015 0.00003 0.00006 -0.00015 -0.00013 0.00013 0.00003 -0.00007 -0.00017 0.00031 -0.00001 0.00019 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-0.00029 -0.00005 -0.00092 -0.00058 -0.00076 0.00004 -0.00014 -0.00011 -0.00010 0.00002 0.00003 -0.00271 -0.00277 -0.00242 -0.00284 -0.00291 -0.00255 0.00002 0.00006 0.00087 0.00090 -0.00480 -0.00457 -0.00481 -0.00569 -0.00545 -0.00569 -0.00002 -0.00010 -0.00003 -0.00011 0.00002 0.00006 0.00020 0.00024 0.00000 -0.00009 0.00000 -0.00010 0.00003 -0.00013 0.00000 -0.00017 0.00006 0.00016 0.00014 0.00024 -0.00005 0.00011 -0.00009 0.00008 2.37581 2.74479 2.75065 2.65455 2.69780 2.68087 2.69325 2.67458 2.68404 2.87269 2.67977 2.86568 2.66129 2.06912 2.66418 2.06706 2.66538 2.07274 2.66869 2.07217 2.08633 2.09149 2.08481 2.08880 2.08440 2.08998 2.67312 2.06978 2.67065 2.06949 2.06992 2.07029 2.10014 2.08307 2.07684 2.10898 2.12064 2.05898 2.10356 2.10193 2.07138 2.10987 2.05153 2.15157 2.07977 2.05302 2.13197 2.09808 2.10643 2.07481 2.10194 2.10073 2.08097 2.10139 2.13082 2.06613 2.08604 2.12535 2.06950 2.08822 1.92488 1.95597 1.95449 1.86834 1.88871 1.86772 1.94231 1.93194 1.95219 1.88556 1.86544 1.88334 2.08713 2.09293 2.10308 2.08750 2.09274 2.10295 2.08649 2.09584 2.10078 2.08952 2.09405 2.09955 2.19396 2.14450 1.94462 2.35671 -0.77948 -0.96420 2.18279 -1.06912 2.07391 2.25518 -0.88497 -3.10460 0.02153 -0.14508 2.98106 3.11734 -0.05143 -0.02979 3.08463 -3.13102 0.00731 0.01591 -3.12894 3.11392 -0.04331 -0.02915 3.09681 -3.12655 0.02918 0.01650 -3.11096 0.02029 3.14066 -3.09529 0.02509 -2.56480 1.63876 -0.46042 0.54920 -1.53043 2.65358 0.01977 -3.13840 -3.10650 0.01851 -0.87087 -2.96796 1.21435 2.25469 0.15760 -1.94328 0.00870 3.14028 -3.12958 0.00200 0.00656 -3.13646 3.13385 -0.00916 0.00358 3.13235 -3.11656 0.01221 0.00250 3.13251 -3.12234 0.00767 -0.01832 3.13613 3.13335 0.00461 -0.01593 3.13728 3.12709 -0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000028 0.008275 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.249340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 3 4 17 5 7 6 8 9 11 10 12 13 18 14 19 15 20 16 21 22 23 24 25 26 27 15 28 16 29 30 31 32 1.2572 1.4524 1.4557 1.4046 1.4276 1.4187 1.4252 1.4153 1.4204 1.5201 1.4181 1.5164 1.4083 1.0949 1.4099 1.0938 1.4105 1.0968 1.4122 1.0965 1.1041 1.1068 1.1032 1.1053 1.103 1.106 1.4146 1.0953 1.4132 1.0951 1.0954 1.0956 1.1113 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 13 4 4 14 5 5 15 6 6 16 5 5 5 22 22 23 6 6 6 25 25 26 7 7 15 8 8 16 9 9 13 10 10 14 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 17 17 5 7 7 6 8 8 9 11 11 10 12 12 13 18 18 14 19 19 15 20 20 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 16 29 29 13 30 30 14 31 31 2 32 32 119.3191 119.0392 120.8235 121.5132 117.9636 120.5225 120.4267 118.6816 120.8916 117.5476 123.2935 119.1411 117.6318 122.1419 120.2209 120.6874 118.8856 120.4268 120.3575 119.2339 120.4036 122.0847 118.3832 119.521 121.7663 118.5826 119.6443 110.2873 112.0684 112.0023 107.0458 108.1929 107.0182 111.2945 110.7012 111.8384 108.0362 106.8852 107.899 119.5891 119.9133 120.4951 119.6046 119.9112 120.4841 119.5444 120.0876 120.3639 119.7266 119.9826 120.2875 125.7025 122.8675 111.4239 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 3 3 17 17 3 3 4 4 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 11 11 3 3 3 9 9 9 4 4 12 12 4 4 4 10 10 10 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 28 28 8 8 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 3 3 3 3 4 4 4 4 17 17 17 17 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 7 5 7 6 8 6 8 1 32 1 32 9 11 9 11 13 18 13 18 10 12 10 12 14 19 14 19 15 20 15 20 22 23 24 22 23 24 16 21 16 21 25 26 27 25 26 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 9 30 9 30 10 31 10 135.0823 -44.6058 -55.1864 125.1255 -61.2476 118.8002 129.2089 -50.7433 -177.8609 1.2566 -8.2886 170.8289 178.6047 -2.9452 -1.7151 176.735 -179.3922 0.4206 0.9165 -179.2708 178.382 -2.4646 -1.6669 177.4865 -179.1049 1.7151 0.9432 -178.2368 1.1687 179.9526 -177.3482 1.4358 -146.7974 94.0528 -26.2412 31.6294 -87.5205 152.1855 1.1317 -179.8205 -178.0387 1.0091 -49.6221 -169.7898 69.8527 129.5099 9.3422 -111.0153 0.4998 179.9308 -179.31 0.121 0.3746 -179.7089 179.545 -0.5386 0.2046 179.4755 -178.5659 0.7049 0.1412 179.4871 -178.8968 0.4491 -1.0532 179.678 179.5192 0.2504 -0.9097 179.7464 179.1743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,7,8,17,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s9s13;s10s14;s1s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298948 0.000000 3.593351 1.448453 0.000000 2.830334 1.450794 2.486479 0.000000 4.280403 2.494904 1.413754 3.644150 0.000000 4.015718 2.496264 3.081271 1.414454 3.982399 0.000000 4.571088 2.449746 1.407089 2.998012 2.449577 3.503435 0.000000 2.900682 2.453069 3.589323 1.406176 4.860413 2.448686 3.830202 0.000000 5.620464 3.760299 2.419141 4.803433 1.404683 4.999843 2.794172 5.995102 0.000000 4.950904 3.761941 4.402953 2.419521 5.363482 1.403783 4.583879 2.793680 6.305940 0.000000 4.107444 2.973518 2.551501 4.133342 1.493487 4.419673 3.835354 5.356564 2.498152 5.804859 0.000000 4.729196 2.963689 3.030823 2.546490 3.421732 1.492524 3.622052 3.830690 4.274193 2.501006 3.736532 0.000000 5.843665 3.733763 2.425816 4.337172 2.822739 4.625928 1.393867 5.202619 2.420740 5.657327 4.315401 4.428422 0.000000 4.107730 3.737882 4.772975 2.426110 6.038206 2.821797 4.844364 1.394911 7.114471 2.419879 6.536378 4.313810 6.140860 0.000000 6.283283 4.243924 2.796260 5.086600 2.438787 5.272821 2.418156 6.141645 1.395381 6.437477 3.792013 4.714942 1.398918 7.163762 0.000000 4.995445 4.247462 5.100720 2.797207 6.246750 2.438766 5.157589 2.418409 7.245710 1.396119 6.726065 3.794340 6.334374 1.397749 7.289072 0.000000 1.214463 1.415130 2.473657 2.506478 3.111491 3.674594 3.544353 3.022581 4.422804 4.842414 3.119796 4.149211 4.737782 4.373751 5.092051 5.128783 0.000000 4.573715 2.652526 2.166551 2.773291 3.434993 3.391058 1.091205 3.250743 3.885361 4.227802 4.714772 3.911753 2.160124 4.130480 3.409357 4.546689 3.747032 0.000000 2.501518 2.659471 3.825673 2.167684 5.087556 3.435497 4.070528 1.091475 6.227185 3.884846 5.560518 4.710681 5.438190 2.159187 6.378005 3.408150 2.779410 3.479433 0.000000 6.331537 4.647467 3.409036 5.731765 2.158997 5.851678 3.884098 6.966494 1.089962 7.166700 2.687475 4.954820 3.405315 8.093237 2.152660 8.178756 5.157222 4.975294 7.193033 0.000000 5.919637 4.648257 5.121898 3.409013 5.925471 2.158012 5.272491 3.882925 6.754493 1.089289 6.323358 2.693591 6.186595 3.403493 6.874719 2.152275 5.771383 5.001725 4.974037 7.540094 0.000000 5.133365 3.959001 3.403749 4.982388 2.158210 5.019524 4.559949 6.280287 2.668787 6.355269 1.099953 4.049942 4.807525 7.378048 4.034104 7.411104 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0.51053 0.24777 0.51258 0.25489 0.51404 0.25227 0.50865 0.23540 0.51832 0.24606 0.51887 0.24773 0.51882 0.24879 0.51941 0.24995 0.51580 0.29830 -2.3823 1.8677 -2.3411 3.8268 -90.7279 -101.1499 -100.7939 7.8948 -1.5198 6.8011 6.8293 -3.5926 -3.2367 7.8948 -1.5198 6.8011 0.4805 21.7289 -25.6304 -29.7823 20.4079 -19.6738 5.9736 14.9789 -18.8860 11.9306 -3013.5301 -1018.7468 -940.3267 27.2582 -32.5709 -58.6537 147.3937 -142.1837 147.6855 -685.3268 -668.6752 -374.1263 31.2701 -55.4369 32.7098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,7,8,17,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s9s13;s10s14;s1s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369460 0.000000 3.651030 1.452444 0.000000 2.897842 1.455734 2.509873 0.000000 4.310737 2.513044 1.427630 3.709033 0.000000 4.029436 2.500366 3.156197 1.425213 4.112080 0.000000 4.663260 2.460607 1.418659 2.988016 2.471426 3.554093 0.000000 3.045018 2.469791 3.572312 1.415295 4.886687 2.470933 3.752033 0.000000 5.668843 3.784660 2.435402 4.864524 1.420366 5.144423 2.805525 5.998332 0.000000 4.983658 3.776215 4.470883 2.432438 5.498477 1.418051 4.609381 2.810064 6.451875 0.000000 4.121580 3.022126 2.594521 4.243624 1.520145 4.569757 3.886439 5.458585 2.535969 5.979506 0.000000 4.687377 2.969854 3.165609 2.574953 3.614413 1.516421 3.771806 3.872081 4.519119 2.544623 3.887885 0.000000 5.946110 3.763411 2.456651 4.352495 2.862572 4.716126 1.408292 5.133358 2.440904 5.719108 4.380992 4.644031 0.000000 4.240434 3.769230 4.783436 2.451053 6.101356 2.859634 4.780200 1.409861 7.152928 2.443554 6.679542 4.375408 6.080555 0.000000 6.370109 4.282254 2.830821 5.138013 2.476920 5.410553 2.439581 6.116136 1.410466 6.561985 3.850714 4.976234 1.414553 7.161042 0.000000 5.083441 4.278580 5.146848 2.823315 6.356144 2.472627 5.138445 2.439985 7.345800 1.412241 6.900640 3.854585 6.332187 1.413232 7.352144 0.000000 1.257212 1.404555 2.462289 2.487426 3.095102 3.637708 3.561682 3.041436 4.426650 4.820809 3.117899 4.092113 4.772955 4.399805 5.123423 5.138818 0.000000 4.669471 2.648564 2.170744 2.713975 3.454315 3.380964 1.094918 3.115888 3.900347 4.182352 4.761741 4.001864 2.178061 3.997497 3.436474 4.454146 3.760184 0.000000 2.714192 2.667947 3.761322 2.170630 5.055324 3.453920 3.942451 1.093832 6.159612 3.903743 5.618305 4.743072 5.304744 2.178326 6.278650 3.435437 2.822213 3.312399 0.000000 6.366047 4.673773 3.427362 5.803942 2.168328 6.007649 3.902287 6.987260 1.096837 7.334090 2.706586 5.200331 3.433364 8.154038 2.171880 8.303388 5.159224 4.997107 7.142087 0.000000 5.929649 4.662313 5.208620 3.425215 6.085572 2.168198 5.328270 3.906553 6.941159 1.096528 6.509539 2.728211 6.289897 3.435705 7.045628 2.174553 5.742256 4.987437 5.000190 7.750986 0.000000 5.161037 4.007504 3.432551 5.110150 2.166489 5.200781 4.587263 6.403248 2.675024 6.573135 1.104072 4.237411 4.839695 7.552911 4.054792 7.626352 4.203912 5.536801 6.648691 2.448315 6.954478 0.000000 4.034692 3.463283 3.169454 4.819870 2.190889 5.375915 4.441622 5.871915 3.063564 6.782624 1.106764 4.872338 4.928320 7.179466 4.365736 7.573211 3.119675 5.285043 5.836182 3.107839 7.401990 1.777722 0.000000 3.526612 2.683798 2.768287 3.705763 2.187358 3.941356 4.155374 4.932914 3.423635 5.307862 1.103223 3.302497 4.912876 6.075295 4.621798 6.233852 2.736233 4.857100 5.189043 3.718360 5.826430 1.787920 1.776723 0.000000 4.226014 2.842803 3.160346 2.840417 3.310622 2.176836 4.126297 4.185993 4.379227 3.330592 3.162829 1.105300 5.017337 4.879920 5.130597 4.538005 3.668545 4.512870 4.916192 4.922577 3.586217 3.494232 4.107196 2.403212 0.000000 5.605821 4.047432 4.244706 3.474437 4.605923 2.167651 4.741152 4.632067 5.391626 2.633598 4.780380 1.103014 5.501925 4.860894 5.804434 4.040660 5.125023 4.910559 5.594307 5.984369 2.357322 4.962418 5.796771 4.155408 1.786974 0.000000 5.158967 3.081092 2.751227 2.978571 3.069869 2.184165 3.149021 4.303727 3.699903 3.230436 3.655316 1.106009 3.768646 4.916728 4.021249 4.481812 4.328963 3.561336 5.086118 4.400628 3.405084 3.907137 4.699439 3.384034 1.776258 1.785994 0.000000 6.787108 4.632768 3.446827 5.019757 3.957825 5.341897 2.172873 5.617374 3.437929 6.154862 5.476074 5.393061 1.095286 6.411516 2.184738 6.648028 5.668997 2.509013 5.779178 4.343660 6.689201 5.910154 6.007808 5.987955 5.906407 6.163206 4.506833 0.000000 4.784554 4.642693 5.670453 3.441880 7.022836 3.954698 5.578982 2.174131 8.059859 3.439940 7.614495 5.470324 6.855696 1.095129 8.005137 2.183299 5.096041 4.700221 2.509552 9.080649 4.345249 8.532995 8.029355 7.025618 5.951460 5.934199 5.996153 7.094775 0.000000 7.443459 5.377583 3.926135 6.204884 3.463178 6.408770 3.435497 7.161563 2.176755 7.505676 4.712201 5.896634 2.183394 8.163104 1.095353 8.311962 6.192280 4.347751 7.317331 2.500087 7.918416 4.740663 5.174888 5.559495 6.076537 6.637928 4.878944 2.524066 8.989944 0.000000 6.077559 5.374126 6.213192 3.918847 7.416322 3.459202 6.120945 3.435762 8.364601 2.177402 7.960330 4.721394 7.250665 2.181562 8.308841 1.095566 6.210112 5.382708 4.346347 9.320153 2.502109 8.650681 8.652569 7.271307 5.449472 4.712007 5.354713 7.472477 2.521328 9.230339 0.000000 2.081333 2.085178 2.526605 3.423658 2.758424 4.513964 3.653443 4.026908 3.959544 5.782417 2.712506 4.737895 4.637290 5.419523 4.758970 6.167699 1.111280 4.073759 3.694935 4.574896 6.666268 3.802092 2.399717 2.689026 4.234335 5.801702 4.778129 5.581086 6.089037 5.762927 7.250199 0.000000 0.7609975 0.3516186 0.3098561 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8175 LenP2D= 27403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.283569405349 -709.222322238368 0.061247166981 -709.492653301722 -0.270331063354 -709.524093210406 -0.031439908684 -709.616585457750 -0.092492247344 -709.621378487645 -0.004793029895 -709.621917339670 -0.000538852025 -709.622033846003 -0.000116506332 -709.622038355562 -0.000004509560 -709.622241696533 -0.000203340971 -709.622241582531 0.000000114003 -709.622242108174 -0.000000525643 -709.622242199932 -0.000000091758 -709.622242237502 -0.000000037570 -709.622242240317 -0.000000002815 -709.622242240395 -0.000000000078 -709.622242240439 -0.000000000044 -709.622242240 17 7.066862484856e+02 -3.969758615723e+03 1.393820872074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.37260978e-01 7.34798134e-01 -9.21076855e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045308473 -0.035005048 0.032942641 -0.011502244 0.001260227 -0.005609138 0.005254401 -0.003537478 0.005625937 -0.004597801 -0.003912872 0.008788477 0.000624253 -0.001546122 0.000773399 -0.001664807 -0.001039629 -0.002054415 0.006581387 0.002030708 0.003064307 -0.002728739 -0.001850241 0.007928459 -0.004764308 -0.001399105 -0.001604756 0.001820739 0.001572163 -0.003818829 0.002315721 -0.013229624 -0.004119732 -0.008843689 -0.004166363 -0.007583029 0.000064550 0.011363918 0.000254371 0.006573238 0.002185845 0.007807061 -0.010485476 0.005329099 -0.003393707 0.010210106 0.004671505 -0.002992200 -0.025806749 0.030698375 -0.032098673 0.002247404 0.000120315 0.001476557 -0.001100189 0.000576180 0.000410114 -0.002565423 -0.002939364 -0.002164015 0.000049911 -0.000161150 -0.004710848 -0.003328124 0.001013540 -0.002267360 -0.000990930 -0.003769284 0.003426231 0.002128739 -0.000381152 0.002475390 -0.001930676 -0.001987499 0.000422320 0.004022427 0.000913336 -0.002248419 -0.003503793 0.000980713 -0.001046178 -0.000205307 0.004265123 0.000498197 0.002979113 0.001181597 0.003262608 -0.003682852 0.002249075 -0.001578536 0.004563108 0.001681197 -0.001294564 -0.007042462 0.002832016 -0.000571672 0.045308473 0.009525245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.630440514492 -709.630459128131 -0.000018613639 -709.630458851884 0.000000276247 -709.630459179721 -0.000000327837 -709.630459193152 -0.000000013431 -709.630459196903 -0.000000003751 -709.630459197316 -0.000000000413 -709.630459197337 -0.000000000021 -709.630459197328 0.000000000009 -709.630459197 9 7.059538740831e+02 -3.942907584066e+03 1.380786086450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 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0.20370 0.18251 1.17440 0.81405 0.75281 0.54984 0.90076 0.92058 0.78930 0.14411 0.06481 0.24336 1.17440 0.81404 0.75284 0.54945 0.88514 0.79061 0.93552 0.08490 0.22394 0.18893 1.17418 0.81429 0.72125 0.73970 0.94094 0.86858 0.92539 0.24953 0.14888 0.23785 1.17418 0.81425 0.72131 0.74706 0.92089 0.92243 0.89267 0.21616 0.21973 0.19455 1.17441 0.81413 0.75439 0.53828 0.88925 0.93987 0.77808 -0.00304 0.14282 0.20540 1.17440 0.81415 0.75425 0.53538 0.89482 0.78824 0.92606 0.09072 0.21812 0.05030 1.17441 0.81415 0.75490 0.53359 0.90914 0.91660 0.77980 0.12313 0.02228 0.21628 1.17442 0.81415 0.75582 0.53055 0.90619 0.78411 0.91303 0.15520 0.22329 -0.01993 1.17455 0.81415 0.79376 0.40171 0.94541 0.78402 0.77593 0.11525 0.14150 0.15192 0.51351 0.22191 0.51353 0.22654 0.51594 0.25070 0.51634 0.25155 0.51007 0.25847 0.50754 0.25170 0.50922 0.24823 0.50856 0.26127 0.51162 0.26027 0.50676 0.24093 0.51525 0.25222 0.51544 0.25373 0.51549 0.25436 0.51573 0.25617 0.51326 0.30909 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.224556 -0.312317 0.225713 0.290760 0.299586 0.327870 -0.336432 -0.328237 -0.354021 -0.399781 -0.820605 -0.823220 -0.233598 -0.246442 -0.244283 -0.236826 -0.098190 0.264576 0.259927 0.233357 0.232106 0.231459 0.240756 0.242550 0.230170 0.228103 0.252303 0.232533 0.230826 0.230157 0.228104 0.177650 0.00000 -8.89840044e-01 9.41007784e-01 -9.81028848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2617 2.3918 -2.4935 4.1296 -89.8307 -102.7035 -101.0337 8.7612 -1.5109 8.0866 8.0253 -4.8476 -3.1777 8.7612 -1.5109 8.0866 -1.6843 28.6384 -23.5239 -30.8667 24.2368 -20.4884 9.1999 16.2029 -21.2864 13.2472 -3071.7934 -1109.4588 -905.8230 29.0295 -18.4042 -64.7447 145.1630 -121.7104 134.9229 -702.9375 -679.8121 -388.2370 31.5882 -50.2324 30.4531 0 -709.6304592 4.103E-9 4.69E-5 5.9665869,-3.6040357,-2.3625512,6.5137662,-1.123318,6.0121764 C01 [X(C15H15N1O1)] -0.88984 0.9410078 -0.9810288 @ 0.000031284 -0.000034038 0.000022723 0.000284190 0.000104212 -0.000132385 -0.000108217 -0.000012725 0.000029435 -0.000122657 -0.000040257 0.000013060 -0.000027968 0.000010992 -0.000009372 -0.000026596 0.000029543 0.000042528 -0.000050528 0.000002648 -0.000004748 0.000093514 0.000008535 -0.000006993 0.000038644 0.000044608 0.000008256 0.000043882 -0.000000496 0.000048162 0.000016887 -0.000060582 -0.000049950 -0.000013562 0.000003381 -0.000064572 0.000002421 0.000002301 0.000004887 -0.000050647 -0.000015349 -0.000005267 0.000019773 -0.000027053 0.000012131 -0.000003487 0.000003382 -0.000031401 -0.000152112 -0.000017484 0.000023148 0.000005875 -0.000012096 0.000004023 0.000005604 0.000009246 -0.000006162 0.000000749 -0.000001704 0.000005451 -0.000013780 0.000007862 -0.000004870 -0.000007273 0.000021126 0.000034020 0.000018529 0.000004953 0.000003641 0.000006153 0.000024162 0.000014977 0.000009878 0.000006538 0.000002241 0.000005686 0.000012847 0.000015560 0.000012005 -0.000019376 0.000009417 -0.000003397 -0.000014157 0.000008115 -0.000011086 -0.000009332 0.000001559 0.000003474 -0.000012261 0.000001479 -0.000015557 -0.000007254 -0.000005180 0.000008320 -0.000012169 0.000016087 210.1665999999999 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,7,8,17,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s9s13;s10s14;s1s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247405 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,7,8,17,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s9s13;s10s14;s1s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21538.inp" -scrdir="/scratch/" chk=000247405-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 000247405 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000060 0.055820 0.016177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.991030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.5370911441 200 468 200 60 60 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,7,8,17,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s9s13;s10s14;s1s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369461 0.000000 3.651030 1.452443 0.000000 2.897842 1.455734 2.509872 0.000000 4.310737 2.513044 1.427631 3.709033 0.000000 4.029437 2.500367 3.156196 1.425213 4.112081 0.000000 4.663260 2.460607 1.418659 2.988015 2.471426 3.554093 0.000000 3.045019 2.469791 3.572311 1.415296 4.886687 2.470934 3.752032 0.000000 5.668843 3.784659 2.435403 4.864524 1.420366 5.144424 2.805526 5.998332 0.000000 4.983659 3.776216 4.470883 2.432439 5.498478 1.418052 4.609381 2.810065 6.451876 0.000000 4.121581 3.022127 2.594522 4.243625 1.520145 4.569758 3.886439 5.458585 2.535969 5.979507 0.000000 4.687378 2.969854 3.165609 2.574953 3.614414 1.516422 3.771806 3.872082 4.519119 2.544624 3.887886 0.000000 5.946111 3.763412 2.456652 4.352496 2.862573 4.716127 1.408293 5.133359 2.440904 5.719108 4.380992 4.644031 0.000000 4.240435 3.769231 4.783436 2.451053 6.101357 2.859634 4.780200 1.409861 7.152928 2.443555 6.679543 4.375409 6.080556 0.000000 6.370109 4.282254 2.830822 5.138013 2.476921 5.410554 2.439582 6.116137 1.410466 6.561986 3.850715 4.976235 1.414553 7.161043 0.000000 5.083441 4.278579 5.146847 2.823315 6.356144 2.472627 5.138444 2.439985 7.345799 1.412241 6.900640 3.854585 6.332188 1.413231 7.352144 0.000000 1.257212 1.404556 2.462289 2.487426 3.095102 3.637709 3.561681 3.041437 4.426649 4.820810 3.117900 4.092114 4.772956 4.399805 5.123423 5.138818 0.000000 4.669472 2.648564 2.170744 2.713975 3.454316 3.380964 1.094917 3.115888 3.900347 4.182352 4.761742 4.001864 2.178061 3.997497 3.436475 4.454146 3.760184 0.000000 2.714193 2.667947 3.761322 2.170630 5.055324 3.453920 3.942451 1.093832 6.159612 3.903744 5.618306 4.743072 5.304745 2.178325 6.278651 3.435436 2.822214 3.312399 0.000000 6.366047 4.673773 3.427363 5.803943 2.168328 6.007650 3.902287 6.987260 1.096837 7.334091 2.706587 5.200331 3.433364 8.154039 2.171879 8.303388 5.159225 4.997107 7.142088 0.000000 5.929649 4.662313 5.208619 3.425215 6.085572 2.168197 5.328269 3.906553 6.941158 1.096527 6.509539 2.728210 6.289896 3.435705 7.045628 2.174553 5.742256 4.987436 5.000189 7.750986 0.000000 5.161037 4.007503 3.432551 5.110149 2.166489 5.200781 4.587263 6.403248 2.675024 6.573135 1.104071 4.237411 4.839695 7.552912 4.054792 7.626351 4.203912 5.536801 6.648692 2.448317 6.954478 0.000000 4.034692 3.463283 3.169454 4.819870 2.190888 5.375915 4.441622 5.871916 3.063564 6.782625 1.106764 4.872338 4.928320 7.179466 4.365736 7.573211 3.119675 5.285044 5.836182 3.107840 7.401990 1.777722 0.000000 3.526612 2.683798 2.768287 3.705763 2.187358 3.941356 4.155374 4.932914 3.423635 5.307862 1.103223 3.302497 4.912875 6.075295 4.621798 6.233852 2.736234 4.857100 5.189043 3.718360 5.826430 1.787919 1.776723 0.000000 4.226014 2.842803 3.160346 2.840416 3.310623 2.176836 4.126298 4.185993 4.379228 3.330593 3.162830 1.105301 5.017338 4.879920 5.130597 4.538005 3.668545 4.512870 4.916192 4.922578 3.586217 3.494232 4.107197 2.403212 0.000000 5.605822 4.047432 4.244706 3.474437 4.605924 2.167651 4.741152 4.632067 5.391625 2.633598 4.780381 1.103014 5.501925 4.860895 5.804434 4.040660 5.125023 4.910559 5.594307 5.984370 2.357322 4.962418 5.796771 4.155409 1.786975 0.000000 5.158967 3.081091 2.751227 2.978570 3.069869 2.184164 3.149022 4.303727 3.699903 3.230436 3.655317 1.106009 3.768647 4.916728 4.021249 4.481812 4.328963 3.561336 5.086118 4.400629 3.405083 3.907136 4.699439 3.384033 1.776258 1.785994 0.000000 6.787108 4.632768 3.446827 5.019757 3.957826 5.341897 2.172873 5.617374 3.437929 6.154862 5.476074 5.393062 1.095286 6.411516 2.184738 6.648028 5.668997 2.509013 5.779178 4.343659 6.689201 5.910154 6.007808 5.987955 5.906407 6.163206 4.506834 0.000000 4.784555 4.642694 5.670452 3.441880 7.022836 3.954698 5.578981 2.174131 8.059859 3.439940 7.614495 5.470325 6.855696 1.095128 8.005138 2.183299 5.096042 4.700221 2.509552 9.080650 4.345249 8.532995 8.029355 7.025618 5.951460 5.934199 5.996152 7.094775 0.000000 7.443459 5.377583 3.926136 6.204884 3.463178 6.408770 3.435499 7.161563 2.176755 7.505677 4.712202 5.896635 2.183394 8.163104 1.095354 8.311963 6.192281 4.347752 7.317332 2.500086 7.918416 4.740664 5.174888 5.559495 6.076538 6.637928 4.878945 2.524066 8.989945 0.000000 6.077559 5.374126 6.213191 3.918847 7.416323 3.459203 6.120945 3.435762 8.364601 2.177402 7.960331 4.721394 7.250666 2.181561 8.308842 1.095566 6.210113 5.382708 4.346346 9.320153 2.502110 8.650681 8.652569 7.271308 5.449473 4.712008 5.354713 7.472477 2.521328 9.230339 0.000000 2.081333 2.085178 2.526605 3.423657 2.758424 4.513965 3.653442 4.026908 3.959544 5.782418 2.712506 4.737895 4.637290 5.419523 4.758970 6.167699 1.111279 4.073760 3.694935 4.574896 6.666268 3.802092 2.399717 2.689026 4.234335 5.801702 4.778129 5.581086 6.089037 5.762928 7.250199 0.000000 C15H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,7,8,17,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NC3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s9s13;s10s14;s1s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7609974 0.3516186 0.3098561 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= 8778 NPrTT= 44953 LenC2= 8175 LenP2D= 27403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.304626649103 -709.186572886725 0.118053762377 -709.505777272615 -0.319204385890 -709.541866458581 -0.036089185966 -709.622748387363 -0.080881928782 -709.629673366487 -0.006924979124 -709.630193817746 -0.000520451259 -709.630317204653 -0.000123386907 -709.630322018732 -0.000004814079 -709.630449114341 -0.000127095609 -709.630449427199 -0.000000312858 -709.630449494694 -0.000000067494 -709.630449683398 -0.000000188704 -709.630449698726 -0.000000015328 -709.630449699654 -0.000000000928 -709.630449699783 -0.000000000129 -709.630449699846 -0.000000000063 -709.630449699832 0.000000000014 -709.630449700 18 7.059539721613e+02 -3.942907866329e+03 1.380786353324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084698. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 4.03D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 8.04D+01 1.30D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 3.24D-01 6.16D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 1.08D-04 7.20D-04. 64 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 1.27D-08 1.13D-05. 8 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 1.30D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 8.54D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.441 0.396 155.298 -15.249 2.172 133.439 386.909 9.012 312.615 -46.447 1.088 254.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.900S 2018-01-26T05:35:52.000+01:00 -18.74326 -14.04975 -9.99674 -9.95818 -9.94874 -9.93126 -9.92309 -9.91636 -9.91601 -9.91556 -9.91506 -9.90855 -9.90840 -9.90742 -9.90706 -9.90302 -9.89457 -0.95305 -0.87833 -0.78932 -0.77377 -0.71289 -0.70417 -0.68988 -0.67271 -0.63304 -0.62548 -0.58659 -0.56640 -0.54619 -0.53901 -0.51003 -0.48690 -0.45451 -0.44203 -0.43630 -0.42350 -0.41578 -0.39806 -0.38635 -0.38528 -0.37740 -0.37555 -0.37047 -0.35802 -0.35412 -0.35274 -0.34278 -0.32528 -0.32284 -0.31675 -0.31459 -0.30866 -0.30773 -0.25981 -0.23869 -0.23029 -0.22317 -0.20802 -0.19793 -0.05655 -0.05334 -0.04703 -0.03633 -0.01538 0.06797 0.07768 0.08520 0.09133 0.09777 0.10361 0.11741 0.12674 0.12762 0.13146 0.13398 0.13759 0.14128 0.14430 0.15276 0.15442 0.16009 0.17511 0.18459 0.18701 0.18964 0.19944 0.21567 0.22130 0.22564 0.23678 0.24301 0.24880 0.26229 0.26873 0.27253 0.27943 0.28954 0.29425 0.30148 0.30612 0.32295 0.33463 0.33514 0.34250 0.34839 0.35456 0.36115 0.36189 0.36706 0.36974 0.37585 0.38852 0.39034 0.39657 0.39783 0.40278 0.41038 0.41566 0.42003 0.42671 0.44093 0.45586 0.45965 0.47458 0.48205 0.49586 0.49932 0.51328 0.52337 0.53527 0.54262 0.55837 0.57406 0.60688 0.61132 0.61485 0.62584 0.63108 0.64134 0.64569 0.65837 0.68856 0.70455 0.71340 0.73332 0.75912 0.78458 0.80806 0.83269 0.86786 0.88963 0.89338 0.90522 0.92342 0.93264 0.93831 0.94102 0.96651 0.99167 1.00338 1.02375 1.04917 1.06096 1.07361 1.10445 1.12247 1.13221 1.14034 1.15487 1.17102 1.20015 1.20597 1.23360 1.23533 1.29538 1.30412 1.32228 1.36793 1.46105 1.47885 1.55195 1.68040 22.27924 22.34672 22.44642 22.54187 22.54780 22.57002 22.58139 22.62075 22.64414 22.65429 22.66386 22.67497 22.70048 22.77387 22.78328 31.55877 41.54348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.224569 -0.312478 0.225910 0.290719 0.299660 0.328102 -0.336718 -0.328359 -0.354017 -0.399701 -0.820594 -0.823259 -0.233632 -0.246492 -0.244234 -0.236821 -0.098140 0.264654 0.259923 0.233338 0.232073 0.231459 0.240758 0.242544 0.230180 0.228112 0.252314 0.232555 0.230832 0.230137 0.228105 0.177638 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 17 O N C C C C C C C C C C C C C C C -0.224569 -0.312478 0.225910 0.290719 0.299660 0.328102 -0.072064 -0.068437 -0.120679 -0.167628 -0.105833 -0.112652 -0.001078 -0.015660 -0.014097 -0.008717 0.079498 0.00000 -9.24006923e-01 -1.31225446e+00 2.53511885e-01 2.16441096e+02 3.95887504e-01 1.55298281e+02 -1.52488712e+01 2.17167222e+00 1.33439403e+02 -9.0216 -0.0006 -0.0002 0.0004 5.5851 10.0480 38.3621 57.5824 68.6991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3119 57.5743 68.6876 90.8533 132.6985 146.2086 168.4005 177.0666 189.4242 221.4772 262.6610 278.1982 308.5572 338.7646 383.4740 399.6952 445.5969 456.0147 478.5331 512.3191 535.4685 543.4043 576.1848 598.2445 656.3611 700.6378 718.7883 725.0013 760.7357 768.3573 791.4366 812.8727 867.0931 870.8049 928.9823 948.5392 952.7932 977.4005 983.0770 985.8092 987.4992 988.2695 1042.4366 1045.2469 1045.7823 1048.7931 1087.7101 1117.5242 1143.4952 1175.0296 1175.5305 1200.7623 1212.2674 1253.8773 1268.2461 1287.3024 1295.0666 1369.1816 1375.8853 1389.6276 1399.5922 1401.8921 1431.5806 1435.2255 1464.4553 1470.8687 1474.5635 1481.8027 1485.5145 1488.6670 1584.5039 1588.3453 1601.5681 1611.5329 1628.8217 2963.1716 2981.3392 2981.7987 3059.8708 3061.0086 3088.5807 3092.5645 3122.5477 3123.3659 3136.4610 3139.3427 3150.3278 3155.8799 3167.0058 3172.1031 3.9445 4.2971 4.7460 5.5401 3.7105 1.2116 1.6435 2.2075 1.8548 3.6427 3.8463 3.8317 3.1695 3.2163 4.6118 3.1956 3.1063 2.9795 3.6893 4.6026 4.3005 5.4059 4.4791 5.2794 6.2120 4.9881 2.9696 2.4585 1.5859 1.3932 3.8052 4.4997 1.3275 1.3189 3.7657 1.4760 1.4575 1.5342 1.5777 1.4295 1.4722 1.3223 1.5266 2.0924 1.6401 2.0670 3.2586 1.7921 1.8113 1.0563 1.0582 2.3524 2.6032 3.2372 2.8501 1.5194 1.8291 7.3393 8.1858 1.2813 1.2431 1.2208 2.0711 2.1563 1.0982 1.1526 1.1839 1.2777 2.2136 1.8005 6.2601 6.5253 6.5203 6.5538 6.9330 1.0858 1.0387 1.0382 1.0951 1.0965 1.0992 1.0988 1.0870 1.0868 1.0883 1.0896 1.0940 1.0947 1.1008 1.0995 0.0034 0.0084 0.0132 0.0269 0.0385 0.0153 0.0275 0.0408 0.0392 0.1053 0.1563 0.1747 0.1778 0.2175 0.3996 0.3008 0.3634 0.3650 0.4978 0.7118 0.7265 0.9405 0.8761 1.1133 1.5768 1.4427 0.9040 0.7614 0.5407 0.4846 1.4043 1.7518 0.5880 0.5893 1.9148 0.7824 0.7796 0.8635 0.8984 0.8185 0.8458 0.7609 0.9774 1.3469 1.0568 1.3396 2.2715 1.3186 1.3955 0.8593 0.8615 1.9984 2.2540 2.9987 2.7010 1.4835 1.8074 8.1064 9.1301 1.4578 1.4347 1.4136 2.5008 2.6169 1.3877 1.4692 1.5167 1.6529 2.8781 2.3509 9.2602 9.6993 9.8539 10.0282 10.8373 5.6172 5.4394 5.4387 6.0409 6.0530 6.1778 6.1918 6.2447 6.2467 6.3077 6.3270 6.3970 6.4240 6.5054 6.5185 0.2462 0.5134 0.7100 0.5401 2.0756 1.1496 3.1724 2.0077 1.6413 0.5098 6.2774 6.7283 6.0037 2.1360 1.6419 2.0266 8.3067 7.1703 3.2083 4.1269 1.4012 2.8238 8.6794 11.1919 9.9428 8.7236 9.7092 25.8321 48.1641 60.1058 3.1829 0.8254 1.7810 0.3415 1.0190 1.4603 1.7749 9.3908 0.8601 0.6940 1.1533 0.1262 6.8057 5.8352 16.1273 8.8947 12.8904 26.1832 31.2927 0.4654 0.2509 14.7537 9.2088 92.8423 60.9252 5.2626 49.3889 1.7576 1.6344 18.3995 8.2297 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