Gaussian 09 GINC-KIMIK2073 CBGUSER 000213324 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:12,13,15,16,11,8,9,10,5,6,14,7,17,4,3,2,1/E:(1,2)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:32O1NNNC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6s8;s7;s7;s5;s6;s10;s11;s14s15;s1s3s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25808.inp" -scrdir="/scratch/" chk=000213324.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213324 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 14 14 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 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 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 2 2 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 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 5 6 7 4 17 30 31 32 8 12 9 13 10 11 9 18 19 14 20 15 21 22 23 24 25 26 27 16 17 16 28 29 1.2199 1.4222 1.4221 1.4335 1.4183 1.4002 1.0202 1.0312 1.0313 1.388 1.4773 1.3879 1.4777 1.406 1.4076 1.4315 1.0707 1.0706 1.398 1.0911 1.3955 1.091 1.1016 1.0999 1.1005 1.0991 1.1006 1.1016 1.4003 1.4979 1.3987 1.091 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 17 3 3 31 2 2 8 2 2 9 2 2 10 5 5 9 6 6 8 7 7 14 7 7 15 5 5 5 22 22 23 6 6 6 25 25 26 10 10 16 11 11 16 14 14 15 1 1 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 17 30 30 31 32 32 8 12 12 9 13 13 10 11 11 9 18 18 8 19 19 14 20 20 15 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 17 17 16 28 28 15 29 29 3 14 14 108.3924 125.7977 125.8099 122.5679 112.8402 124.5435 109.4066 109.6032 105.2898 107.4163 123.1737 129.4017 107.4298 123.2025 129.3614 119.6012 119.8859 120.5129 108.3869 126.4825 125.1306 108.3738 126.5101 125.1161 118.9577 120.0915 120.9492 119.5195 119.9998 120.4755 110.7645 112.9701 111.5572 106.7315 106.8826 107.6181 112.9293 111.4285 110.7214 107.7035 106.8576 106.8996 120.9598 120.5117 118.5143 120.5138 119.7398 119.7434 119.5335 120.0324 120.4296 119.952 125.144 114.9016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 17 17 30 30 4 4 30 30 2 2 12 12 2 2 2 8 8 8 2 2 13 13 2 2 2 9 9 9 2 2 11 11 2 2 10 10 5 5 18 18 7 7 20 20 7 7 21 21 10 10 17 17 10 10 16 16 11 11 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 17 17 17 17 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 8 12 8 12 9 13 9 13 10 11 10 11 31 32 31 32 1 14 1 14 9 18 9 18 22 23 24 22 23 24 8 19 8 19 25 26 27 25 26 27 14 20 14 20 15 21 15 21 6 19 6 19 16 17 16 17 16 28 16 28 15 29 15 29 1 3 1 3 14 29 14 29 0.0379 179.0763 -179.982 -0.9436 0.1433 179.3085 -179.8367 -0.6715 -54.5492 125.4622 125.4274 -54.5611 -58.698 56.279 123.7261 -121.2968 0.0076 -179.4593 177.2952 -2.1718 -0.2001 179.7325 -179.1584 0.7741 -150.0068 -30.3299 91.0635 28.8058 148.4827 -90.1239 -0.265 179.7145 -179.3615 0.618 -30.965 90.4157 -150.7454 148.0048 -90.6145 28.2244 179.6288 0.0959 -0.3827 -179.9156 -179.7433 -0.5756 0.2683 179.4359 0.2937 -179.6862 -179.6401 0.3801 0.0261 -178.584 179.5548 0.9447 0.2073 179.5675 -178.9563 0.4039 0.442 -178.7824 179.0793 -0.1452 124.3956 -56.1693 -54.248 125.1872 -0.559 178.6623 -179.9192 -0.6979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7959 LenP2D= 26311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00295 0.00955 0.01067 0.01182 0.01336 0.01366 0.01522 0.01534 0.01661 0.01785 0.01845 0.01903 0.02016 0.02039 0.02071 0.02079 0.02102 0.02122 0.02131 0.02319 0.03471 0.04484 0.04663 0.04949 0.07098 0.07105 0.07535 0.07562 0.14402 0.15417 0.15843 0.15984 0.15996 0.15999 0.16000 0.16001 0.16009 0.16023 0.16040 0.16058 0.16171 0.16259 0.16733 0.21977 0.22031 0.22820 0.23172 0.23498 0.24101 0.24716 0.24947 0.24991 0.25330 0.25395 0.26180 0.26455 0.32559 0.33509 0.33616 0.33638 0.33707 0.33729 0.33813 0.34635 0.34685 0.34704 0.34712 0.34866 0.35197 0.37147 0.37422 0.37790 0.39439 0.40160 0.40558 0.41392 0.41748 0.41987 0.42603 0.42792 0.44321 0.44829 0.44968 0.45407 0.45759 0.45957 0.47566 0.48761 0.89228 RFO step: Lambda=-5.23629020D-07. 1 2 3 0.00109011 0.00000132 0.00000000 0.00000138 0.00000066 0.00000066 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 2.40159 2.67867 2.67828 2.71627 2.68701 2.63221 1.92787 1.94697 1.94856 2.64220 2.84237 2.64195 2.84207 2.67299 2.67620 2.72394 2.05849 2.05846 2.67862 2.07032 2.66951 2.06884 2.08364 2.09168 2.09201 2.09207 2.09189 2.08364 2.67882 2.84785 2.66454 2.06932 2.06838 1.91304 2.18662 2.18352 2.13226 2.00711 2.13000 1.92165 1.91836 1.91828 1.86653 2.14568 2.26944 1.86698 2.14438 2.27068 2.09338 2.09785 2.09190 1.88929 2.17972 2.21410 1.88889 2.18000 2.21425 2.09951 2.06306 2.12029 2.09179 2.08133 2.10970 1.90209 1.95757 1.97636 1.88105 1.87470 1.86804 1.95881 1.97367 1.90279 1.86796 1.88082 1.87583 2.08661 2.14665 2.04979 2.10065 2.08894 2.09348 2.09578 2.06491 2.12244 2.11348 2.13931 2.03027 0.00208 3.08948 -3.14116 -0.05376 0.00386 3.09884 -3.13609 -0.04111 -1.10518 2.02579 2.03452 -1.11769 -1.23655 0.87908 2.07962 -2.08794 -0.00622 -3.13131 2.94859 -0.17651 -0.00706 3.12180 -3.08925 0.03960 -2.99277 -0.91137 1.20514 0.08111 2.16250 -2.00417 -0.00814 3.12412 -3.09854 0.03371 -0.91704 1.19833 -2.99939 2.16626 -2.00156 0.08390 3.12465 0.01007 -0.00636 -3.12094 -3.12519 -0.01237 0.00580 3.11861 0.00961 -3.12242 -3.11893 0.03224 -0.00401 -3.12731 3.10967 -0.01364 0.00520 3.13047 -3.10714 0.01813 0.01499 -3.11563 3.13930 0.00868 2.75502 -0.40334 -0.36864 2.75618 -0.01565 3.11460 -3.14087 -0.01063 -0.00041 0.00005 0.00008 0.00003 -0.00008 0.00025 0.00000 0.00002 0.00005 -0.00005 -0.00006 -0.00005 -0.00004 0.00001 0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00003 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00004 0.00003 0.00005 0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00007 -0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00009 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00031 0.00000 0.00002 0.00013 -0.00010 0.00032 -0.00003 0.00006 0.00009 -0.00004 -0.00022 -0.00005 -0.00021 0.00000 0.00001 0.00009 0.00000 0.00000 -0.00008 -0.00005 -0.00001 -0.00005 -0.00004 0.00006 0.00003 0.00003 0.00007 -0.00003 0.00011 0.00005 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00013 -0.00024 0.00016 0.00007 0.00017 -0.00038 0.00004 -0.00019 0.00015 0.00003 -0.00015 0.00013 -0.00001 -0.00009 0.00010 -0.00003 0.00016 -0.00013 -0.00002 0.00015 -0.00013 -0.00007 -0.00007 0.00014 -0.00003 -0.00001 0.00004 -0.00025 0.00006 0.00054 -0.00002 -0.00019 -0.00017 0.00005 0.00051 -0.00028 -0.00010 -0.00002 -0.00018 -0.00001 0.00030 -0.00029 -0.00005 0.00007 -0.00002 0.00005 -0.00014 0.00009 -0.00013 0.00017 -0.00005 0.00054 0.00067 0.00017 0.00030 -0.00042 -0.00004 -0.00005 0.00033 0.00073 0.00054 0.00030 0.00011 -0.00056 -0.00087 0.00077 0.00046 0.00034 0.00074 -0.00112 -0.00073 -0.00045 0.00002 -0.00058 -0.00011 -0.00133 -0.00148 -0.00126 -0.00118 -0.00133 -0.00111 0.00013 0.00025 -0.00028 -0.00016 -0.00162 -0.00133 -0.00143 -0.00115 -0.00086 -0.00096 -0.00006 -0.00010 0.00013 0.00009 -0.00002 -0.00014 -0.00021 -0.00033 0.00020 0.00008 -0.00028 -0.00040 0.00009 -0.00033 0.00013 -0.00029 0.00006 -0.00011 0.00019 0.00001 -0.00023 -0.00011 0.00016 0.00029 0.00108 0.00068 0.00067 0.00026 0.00016 0.00003 0.00033 0.00020 -0.00027 0.00017 0.00020 -0.00001 -0.00022 0.00036 0.00005 -0.00002 0.00003 -0.00008 -0.00003 -0.00008 0.00000 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00013 0.00002 -0.00005 0.00002 -0.00008 0.00013 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00005 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-0.00003 0.00031 -0.00169 -0.00175 -0.00162 -0.00212 -0.00218 -0.00205 0.00037 0.00034 0.00023 0.00021 -0.00273 -0.00252 -0.00263 -0.00259 -0.00238 -0.00249 0.00017 -0.00013 0.00020 -0.00011 -0.00001 -0.00032 -0.00004 -0.00034 0.00002 0.00005 -0.00033 -0.00031 -0.00032 -0.00032 0.00000 0.00000 0.00001 -0.00008 0.00032 0.00023 0.00029 -0.00003 0.00030 -0.00002 0.00016 0.00005 0.00015 0.00004 -0.00013 0.00020 -0.00005 0.00028 2.40101 2.67884 2.67850 2.71638 2.68669 2.63289 1.92790 1.94701 1.94869 2.64208 2.84212 2.64183 2.84187 2.67300 2.67623 2.72407 2.05849 2.05847 2.67851 2.07026 2.66952 2.06878 2.08373 2.09176 2.09200 2.09212 2.09187 2.08374 2.67902 2.84790 2.66453 2.06933 2.06839 1.91306 2.18663 2.18349 2.13201 2.00702 2.12978 1.92195 1.91881 1.91802 1.86647 2.14576 2.26939 1.86691 2.14454 2.27060 2.09347 2.09767 2.09200 1.88934 2.17994 2.21383 1.88895 2.18020 2.21399 2.09940 2.06322 2.12025 2.09180 2.08129 2.10972 1.90211 1.95772 1.97688 1.88091 1.87437 1.86775 1.95900 1.97414 1.90277 1.86775 1.88066 1.87552 2.08668 2.14684 2.04952 2.10059 2.08902 2.09346 2.09578 2.06479 2.12257 2.11337 2.13981 2.02988 0.00272 3.08978 -3.14077 -0.05371 0.00323 3.09832 -3.13647 -0.04138 -1.10446 2.02649 2.03495 -1.11729 -1.23819 0.87760 2.08147 -2.08592 -0.00498 -3.12997 2.94610 -0.17889 -0.00746 3.12174 -3.08929 0.03992 -2.99446 -0.91312 1.20353 0.07899 2.16032 -2.00621 -0.00778 3.12446 -3.09831 0.03392 -0.91977 1.19581 -3.00202 2.16367 -2.00394 0.08142 3.12482 0.00994 -0.00616 -3.12105 -3.12520 -0.01269 0.00576 3.11827 0.00963 -3.12236 -3.11926 0.03193 -0.00433 -3.12764 3.10966 -0.01364 0.00521 3.13039 -3.10682 0.01836 0.01528 -3.11566 3.13959 0.00866 2.75518 -0.40329 -0.36849 2.75622 -0.01578 3.11479 -3.14092 -0.01035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000413 0.000046 0.005821 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.640189e-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 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 5 6 7 4 17 30 31 32 8 12 9 13 10 11 9 18 19 14 20 15 21 22 23 24 25 26 27 16 17 16 28 29 1.2709 1.4175 1.4173 1.4374 1.4219 1.3929 1.0202 1.0303 1.0311 1.3982 1.5041 1.3981 1.504 1.4145 1.4162 1.4414 1.0893 1.0893 1.4175 1.0956 1.4126 1.0948 1.1026 1.1069 1.107 1.1071 1.107 1.1026 1.4176 1.507 1.41 1.095 1.0945 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 5 5 6 4 4 17 3 3 31 2 2 8 2 2 9 2 2 10 5 5 9 6 6 8 7 7 14 7 7 15 5 5 5 22 22 23 6 6 6 25 25 26 10 10 16 11 11 16 14 14 15 1 1 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 17 30 30 31 32 32 8 12 12 9 13 13 10 11 11 9 18 18 8 19 19 14 20 20 15 21 21 22 23 24 23 24 24 25 26 27 26 27 27 16 17 17 16 28 28 15 29 29 3 14 14 109.6093 125.2843 125.1064 122.1694 114.9989 122.0401 110.1022 109.9139 109.9093 106.9442 122.9384 130.0292 106.9701 122.864 130.1005 119.9418 120.1981 119.8572 108.2481 124.8888 126.8586 108.2256 124.9047 126.8674 120.2933 118.2044 121.4836 119.8508 119.2514 120.8768 108.9815 112.1603 113.237 107.7762 107.4125 107.0306 112.2316 113.0832 109.0219 107.026 107.7632 107.4771 119.5538 122.9939 117.4444 120.3586 119.6872 119.9476 120.0795 118.3108 121.6066 121.0935 122.5734 116.326 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001 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 6 6 7 7 5 5 7 7 5 5 6 6 17 17 30 30 4 4 30 30 2 2 12 12 2 2 2 8 8 8 2 2 13 13 2 2 2 9 9 9 2 2 11 11 2 2 10 10 5 5 18 18 7 7 20 20 7 7 21 21 10 10 17 17 10 10 16 16 11 11 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 17 17 17 17 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 8 12 8 12 9 13 9 13 10 11 10 11 31 32 31 32 1 14 1 14 9 18 9 18 22 23 24 22 23 24 8 19 8 19 25 26 27 25 26 27 14 20 14 20 15 21 15 21 6 19 6 19 16 17 16 17 16 28 16 28 15 29 15 29 1 3 1 3 14 29 14 0.119 177.0141 -179.9753 -3.0802 0.2212 177.5505 -179.6847 -2.3555 -63.3221 116.0694 116.5693 -64.0391 -70.8489 50.3676 119.1533 -119.6303 -0.3566 -179.4111 168.9415 -10.1131 -0.4045 178.8657 -177.0011 2.2691 -171.4729 -52.2178 69.0497 4.6472 123.9023 -114.8302 -0.4665 178.9987 -177.5335 1.9317 -52.5424 68.6591 -171.8524 124.1174 -114.6811 4.8074 179.0292 0.5771 -0.3644 -178.8165 -179.0599 -0.7086 0.3321 178.6834 0.5506 -178.9012 -178.7012 1.8469 -0.2297 -179.1819 178.1707 -0.7815 0.2979 179.3626 -178.0261 1.0386 0.8587 -178.5123 179.8685 0.4975 157.8512 -23.1095 -21.1218 157.9175 -0.8965 178.4533 -179.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:12,13,15,16,11,8,9,10,5,6,14,7,17,4,3,2,1/E:(1,2)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:32O1NNNC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6s8;s7;s7;s5;s6;s10;s11;s14s15;s1s3s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.909831 0.000000 2.270315 5.336861 0.000000 2.776169 6.665216 1.418259 0.000000 6.335516 1.422159 5.875493 7.078701 0.000000 7.131968 1.422094 6.310132 7.633155 2.306762 0.000000 4.716017 1.433521 4.364583 5.756824 2.542142 2.542222 0.000000 7.669892 2.265094 7.013741 8.186836 1.387976 2.286439 3.653347 0.000000 8.091304 2.265175 7.242364 8.488200 2.286689 1.387899 3.653453 1.431453 0.000000 3.502912 2.454189 3.030686 4.394228 3.154398 3.636103 1.406011 4.391557 4.616034 0.000000 5.080060 2.459093 5.066934 6.474891 3.640736 3.160701 1.407590 4.622382 4.398778 2.442923 0.000000 5.729861 2.550329 5.632505 6.705340 1.477306 3.723579 3.069963 2.590750 3.736603 3.203358 4.169625 0.000000 7.501370 2.550967 6.567375 7.910274 3.724164 1.477699 3.070954 3.736637 2.590609 4.168994 3.208095 5.065320 0.000000 2.415654 3.726755 2.443470 3.785586 4.488618 4.838089 2.415507 5.758770 5.931139 1.398014 2.797590 4.357046 5.106866 0.000000 4.391250 3.732402 4.725027 6.062422 4.841287 4.496447 2.421624 5.935817 5.765814 2.809047 1.395462 5.105241 4.366848 2.418314 0.000000 3.050149 4.232785 3.538828 4.796687 5.191834 5.196982 2.799278 6.420554 6.423190 2.435053 2.426075 5.188336 5.200498 1.400308 1.398723 0.000000 1.219871 4.968862 1.400225 2.471858 5.519269 6.105015 3.796616 6.796578 7.099470 2.514854 4.295044 5.137805 6.420010 1.497888 3.779378 2.491413 0.000000 8.412588 3.304911 7.785444 8.878091 2.200001 3.314178 4.652856 1.070679 2.226945 5.285688 5.635700 2.975598 4.727098 6.653363 6.932563 7.376559 7.596984 0.000000 9.116521 3.305037 8.163325 9.387252 3.314310 2.200163 4.653064 2.226775 1.070646 5.629371 5.293403 4.727002 2.975475 6.928639 6.661198 7.380917 8.094661 2.663446 0.000000 3.720485 2.678275 2.894930 4.104973 2.986801 3.836337 2.169223 4.157657 4.568243 1.091051 3.430446 2.887375 4.576832 2.171105 3.900079 3.426994 2.742717 4.930125 5.563486 0.000000 6.149968 2.683980 6.133236 7.546281 3.840079 2.998596 2.169589 4.576320 4.169777 3.429467 1.090959 4.573193 2.899427 3.888487 2.163730 3.416398 5.385860 5.571153 4.943988 4.328555 0.000000 6.615276 3.406363 6.654487 7.661956 2.133041 4.400967 4.065593 2.798485 4.126991 4.288779 5.041378 1.101598 5.813094 5.390471 6.003025 6.157340 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4.602584 0.000000 5.108312 2.473749 5.145994 6.551581 3.590800 3.223351 1.416182 4.608203 4.438010 2.449664 0.000000 6.291119 2.567146 5.501479 6.654613 1.504119 3.753865 3.067611 2.631081 3.779534 3.339132 4.053931 0.000000 7.403251 2.565919 6.473406 7.806034 3.753494 1.503959 3.061698 3.779443 2.631577 4.055289 3.341338 5.107246 0.000000 2.438942 3.768656 2.464373 3.803577 4.551640 4.831079 2.456159 5.812410 5.949712 1.417467 2.834540 4.459213 5.037902 0.000000 4.282570 3.763917 4.888720 6.202380 4.817065 4.559681 2.447992 5.942572 5.816432 2.823514 1.412643 5.011133 4.476043 2.449743 0.000000 2.882291 4.267461 3.710763 4.933351 5.206375 5.222877 2.830204 6.448405 6.456796 2.449678 2.448895 5.178062 5.212618 1.417573 1.410011 0.000000 1.270868 5.039312 1.392907 2.463944 5.646389 6.100168 3.858569 6.900948 7.134806 2.570369 4.340350 5.353370 6.312748 1.507018 3.806161 2.499962 0.000000 8.840891 3.314488 7.608598 8.754452 2.209946 3.353921 4.661473 1.089304 2.268935 5.343713 5.613850 3.000077 4.800176 6.719830 6.930388 7.405172 7.725796 0.000000 9.298540 3.314604 8.019635 9.263473 3.354363 2.209970 4.660164 2.269008 1.089290 5.609006 5.351732 4.800089 3.001336 6.940652 6.727786 7.419076 8.112956 2.748537 0.000000 4.050171 2.664482 2.681604 3.984521 3.067813 3.730467 2.160055 4.187843 4.506822 1.095569 3.430332 3.127993 4.386439 2.198076 3.918574 3.453463 2.829592 4.993071 5.487249 0.000000 6.179144 2.689540 6.217522 7.629417 3.745811 3.108817 2.172400 4.532073 4.225483 3.436703 1.094784 4.382037 3.167648 3.929063 2.186656 3.445116 5.434827 5.508582 5.033337 4.322928 0.000000 7.246295 3.448343 6.404148 7.463477 2.134716 4.437019 4.135203 2.763516 4.129828 4.420162 5.075822 1.102616 5.883238 5.531335 6.062770 6.256023 6.340467 2.707914 5.030061 4.103334 5.286012 0.000000 6.040014 2.867171 5.672516 6.861928 2.177959 4.143517 3.003871 3.373272 4.373284 3.388730 3.650426 1.106871 5.368656 4.268581 4.473542 4.734521 5.254262 3.805664 5.413285 3.495608 3.941649 1.784975 0.000000 5.583576 2.989577 4.633166 5.687858 2.191308 4.243974 3.194191 3.341000 4.401010 2.972795 4.335686 1.107047 5.489035 4.003565 5.092807 4.954444 4.637361 3.718321 5.424419 2.514495 4.896399 1.780974 1.780025 0.000000 6.746550 2.868772 5.723438 7.004581 4.147414 2.178857 2.997896 4.376852 3.375571 3.655706 3.387828 5.375474 1.107076 4.505954 4.284665 4.777178 5.646929 5.417747 3.808126 3.962204 3.529841 6.247017 5.665711 5.541764 0.000000 7.472518 2.983293 6.877079 8.248702 4.236770 2.189238 3.184957 4.395394 3.338747 4.335417 2.971133 5.479345 1.106979 5.120216 4.023553 4.989369 6.498414 5.418213 3.718144 4.897611 2.547396 6.292418 5.524246 5.946097 1.780082 0.000000 8.424979 3.448232 7.362976 8.646028 4.438445 2.135094 4.129948 4.131707 2.765417 5.077451 4.422436 5.885069 1.102617 6.090246 5.549310 6.292800 7.309891 5.032433 2.710735 5.291746 4.143046 6.545742 6.241124 6.304675 1.784993 1.781657 0.000000 4.943998 4.644892 5.842243 7.097553 5.696632 5.305795 3.438810 6.756984 6.558444 3.918530 2.174147 5.896564 5.073184 3.441876 1.095039 2.174584 4.674028 7.734950 7.409314 5.013494 2.516899 6.903938 5.249527 6.067831 4.961654 4.414269 6.087388 0.000000 2.542429 5.361391 3.990424 4.998482 6.270089 6.301614 3.924309 7.532323 7.548746 3.431045 3.450160 6.137120 6.205677 2.163154 2.191760 1.094542 2.657666 8.475457 8.503203 4.347864 4.364412 7.192916 5.633431 5.845426 5.710731 5.924731 7.267402 2.530371 0.000000 3.238818 4.692894 1.020185 2.070905 5.187819 5.519394 3.985684 6.187398 6.358929 2.655556 4.971920 5.162426 5.795254 2.654282 4.968026 3.990742 2.118657 6.946236 7.221335 2.160037 5.987080 6.051138 5.499406 4.330627 5.026907 6.325370 6.611362 5.986063 4.480512 0.000000 2.936120 6.967358 2.022455 1.030292 7.179090 8.020558 6.133267 8.312096 8.773731 4.723713 6.939229 6.630546 8.428871 4.182929 6.582002 5.298986 2.813586 8.910162 9.704309 4.324437 8.014839 7.355523 6.795995 5.608904 7.709328 8.856927 9.303001 7.468287 5.326222 2.744829 0.000000 2.682882 7.234677 2.020848 1.031132 7.749414 8.125524 6.253411 8.856791 9.060012 4.882600 6.882116 7.464357 8.228981 4.100475 6.350564 5.015893 2.682483 9.595225 9.936971 4.698142 7.968811 8.326992 7.585204 6.546048 7.364337 8.589746 9.076332 7.145205 4.882269 2.745878 1.687684 0.000000 0.7894810 0.2636841 0.2361227 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= 198 198 198 199 199 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 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= 7959 LenP2D= 26256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.84D-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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -742.502242991797 -742.611741797319 -0.109498805522 -742.711212250898 -0.099470453579 -742.048946635288 0.662265615610 -742.805336720696 -0.756390085408 -742.855352440725 -0.050015720029 -742.859292505556 -0.003940064831 -742.859516656322 -0.000224150765 -742.859570084044 -0.000053427723 -742.859572273810 -0.000002189765 -742.859679283515 -0.000107009706 -742.859679281861 0.000000001654 -742.859679615553 -0.000000333692 -742.859679718872 -0.000000103318 -742.859679749418 -0.000000030546 -742.859679751055 -0.000000001638 -742.859679751071 -0.000000000015 -742.859679751078 -0.000000000007 -742.859679751 18 7.398656306530e+02 -4.022180430847e+03 1.393216305590e+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= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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. 8.12950137e-02 4.36507447e-02 -7.02428380e-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 7 7 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 -0.045370693 0.034425018 0.039660957 0.008474900 -0.003078183 0.001496525 0.007079692 -0.005581145 -0.005494270 -0.008218412 0.002033517 0.008058492 -0.000067680 0.002060683 -0.008978001 -0.003962754 -0.000577583 0.008096103 0.013749948 -0.005352837 0.001510644 -0.002080978 0.001984754 -0.006148555 -0.004375843 0.000710899 0.005210774 0.004243283 -0.003216087 -0.000295768 0.007833088 0.000252125 -0.001424976 -0.005142119 0.002189102 0.012718858 -0.000785659 0.000931363 -0.013066372 -0.010732664 -0.006214731 0.003743826 -0.004042149 0.009535352 -0.006014082 -0.006923817 0.007754546 -0.001492047 0.034605824 -0.035751076 -0.034436662 0.006967507 -0.003379740 0.011346166 0.009998555 -0.003731787 -0.008714938 0.000718806 -0.001970773 0.000399805 0.002255195 0.000434614 0.000353694 0.001952420 -0.000854047 0.000239831 -0.002512085 0.002025481 -0.000501749 -0.004280138 -0.002899070 0.003227001 -0.003772280 0.000330328 -0.000720348 -0.000158023 0.004635887 -0.003960474 0.001890662 -0.000833477 0.000334535 -0.000141320 0.002467187 -0.001484613 -0.002190998 0.000071321 0.000381311 0.003330212 0.004987930 -0.001047473 0.003685167 -0.003765320 0.003083185 -0.002027647 0.000375748 -0.006081379 0.045370693 0.010603623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.870688169240 -742.870800224465 -0.000112055225 -742.870799705534 0.000000518931 -742.870809032374 -0.000009326840 -742.870808285989 0.000000746385 -742.870809483611 -0.000001197622 -742.870809482574 0.000000001037 -742.870809534057 -0.000000051484 -742.870809534551 -0.000000000494 -742.870809534950 -0.000000000399 -742.870809534967 -0.000000000017 -742.870809535 11 7.392070621277e+02 -4.006262922042e+03 1.385652678690e+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= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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. (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 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 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0.52710 0.90398 0.83666 0.89283 0.18291 0.26066 0.07445 1.17435 0.81391 0.74859 0.58414 0.91404 0.91076 0.79799 0.08326 0.24981 0.25001 1.17440 0.81402 0.75630 0.54924 0.94343 0.88732 0.77929 0.14884 0.11761 0.22006 1.17417 0.81434 0.72223 0.71732 0.92606 0.92727 0.88430 0.20983 0.23017 0.18169 1.17418 0.81434 0.72225 0.71627 0.93523 0.92804 0.87403 0.24157 0.21815 0.16569 1.17436 0.81392 0.75421 0.45298 0.89963 0.90445 0.80272 -0.16720 -0.13950 0.16382 1.17441 0.81412 0.75580 0.53171 0.91186 0.91819 0.77852 -0.06862 0.15768 0.22978 1.17440 0.81401 0.75399 0.59064 0.95676 0.88775 0.76274 0.15212 0.10177 0.19588 1.17453 0.81395 0.78895 0.25368 0.89084 0.85013 0.74857 0.11070 0.06989 0.18273 0.51464 0.23906 0.51466 0.23930 0.51443 0.23117 0.51324 0.22148 0.50897 0.25073 0.50755 0.25458 0.51033 0.26263 0.50788 0.25828 0.51000 0.26105 0.50907 0.25042 0.51468 0.24897 0.50935 0.21153 0.49370 0.17364 0.49746 0.19806 0.49577 0.19564 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 N N 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 -0.272376 -0.354839 -0.400078 -0.499664 0.324642 0.327708 0.447425 -0.411266 -0.411924 -0.526870 -0.390521 -0.787394 -0.789734 0.340614 -0.203447 -0.390048 0.116027 0.246296 0.246034 0.254407 0.265280 0.240306 0.237871 0.227037 0.233847 0.228956 0.240512 0.236351 0.279112 0.332660 0.304482 0.308596 0.00000 2.81247498e-01 -4.11182716e-04 -3.26072918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7149 -0.0010 -0.8288 1.0945 -110.8441 -98.5738 -93.7881 5.1760 0.0892 -4.8753 -9.7754 2.4949 7.2806 5.1760 0.0892 -4.8753 -0.5049 66.0429 19.5088 -5.3932 -30.2535 -5.4938 4.2442 -0.5295 -7.7588 9.7842 -4448.0822 -1093.3304 -937.2279 86.4123 121.4315 -110.4982 120.3076 109.8844 139.6400 -932.9009 -805.1842 -314.6155 -4.8756 43.7090 3.4179 0 -742.8708095 9.317E-9 1.029E-4 -7.267802,1.854865,5.412937,3.8481941,0.0662896,-3.6246512 C01 [X(C13H15N3O1)] 0.2812475 -0.0004112 -0.3260729 @ 0.000322737 -0.000247439 -0.000091966 0.000013246 0.000076808 0.000021100 0.000025078 -0.000306655 0.000106529 0.000153500 0.000068340 -0.000056063 0.000007418 -0.000056671 0.000092693 0.000034444 -0.000062161 -0.000095399 -0.000039737 -0.000000384 -0.000000757 -0.000065323 0.000055790 0.000084966 -0.000047651 0.000033169 -0.000093894 -0.000019435 0.000004406 0.000029419 0.000030197 0.000012060 -0.000030036 0.000044369 -0.000047038 -0.000152883 0.000010038 -0.000006045 0.000140499 0.000122796 -0.000176948 0.000023460 0.000005457 0.000004278 -0.000013998 -0.000021695 0.000101814 -0.000012523 -0.000440068 0.000561084 0.000069408 0.000023931 -0.000015566 -0.000015167 0.000024736 -0.000002418 0.000025450 0.000000786 0.000017010 -0.000007287 -0.000011146 -0.000006895 0.000015638 -0.000004566 -0.000010467 0.000035878 -0.000018868 0.000011674 0.000021586 -0.000010994 0.000015748 0.000048981 -0.000000094 0.000000428 -0.000028278 -0.000003756 -0.000009947 -0.000040566 0.000020027 0.000007588 -0.000030233 -0.000006172 0.000003970 -0.000000019 -0.000011997 -0.000018955 -0.000000689 -0.000025708 -0.000007150 -0.000050456 -0.000044254 0.000004964 0.000011477 -0.000067297 -0.000004391 -0.000006870 214.15859999999992 AuxInfo=1/0/N:12,13,15,16,11,8,9,10,5,6,14,7,17,4,3,2,1/E:(1,2)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:32O1NNNC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6s8;s7;s7;s5;s6;s10;s11;s14s15;s1s3s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000213324 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:12,13,15,16,11,8,9,10,5,6,14,7,17,4,3,2,1/E:(1,2)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:32O1NNNC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6s8;s7;s7;s5;s6;s10;s11;s14s15;s1s3s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26560.inp" -scrdir="/scratch/" chk=000213324-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213324 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 14 14 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 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 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 2 2 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| 0.000560 0.000107 0.038500 0.011694 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.945175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.5323724483 200 468 200 61 61 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 0 214.15859999999992 AuxInfo=1/0/N:12,13,15,16,11,8,9,10,5,6,14,7,17,4,3,2,1/E:(1,2)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:32O1NNNC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6s8;s7;s7;s5;s6;s10;s11;s14s15;s1s3s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.141563 0.000000 2.320278 5.247287 0.000000 2.808664 6.611171 1.421905 0.000000 6.727270 1.417493 5.729442 6.990706 0.000000 7.239068 1.417286 6.204281 7.545637 2.316558 0.000000 4.875230 1.437387 4.339284 5.754835 2.535588 2.533365 0.000000 8.032733 2.262621 6.853465 8.075443 1.398194 2.300632 3.654408 0.000000 8.303048 2.262728 7.102242 8.376144 2.301065 1.398061 3.653569 1.441447 0.000000 3.701210 2.469096 2.938057 4.347957 3.215925 3.587545 1.414485 4.430250 4.602584 0.000000 5.108312 2.473749 5.145994 6.551581 3.590800 3.223350 1.416182 4.608203 4.438010 2.449665 0.000000 6.291120 2.567146 5.501480 6.654614 1.504119 3.753865 3.067611 2.631081 3.779533 3.339133 4.053931 0.000000 7.403251 2.565920 6.473406 7.806034 3.753494 1.503959 3.061698 3.779443 2.631577 4.055289 3.341338 5.107246 0.000000 2.438942 3.768656 2.464373 3.803577 4.551640 4.831079 2.456159 5.812410 5.949711 1.417467 2.834540 4.459213 5.037902 0.000000 4.282570 3.763917 4.888719 6.202380 4.817065 4.559681 2.447992 5.942573 5.816432 2.823514 1.412643 5.011133 4.476043 2.449743 0.000000 2.882291 4.267461 3.710762 4.933351 5.206375 5.222877 2.830204 6.448405 6.456795 2.449678 2.448895 5.178062 5.212618 1.417573 1.410011 0.000000 1.270869 5.039312 1.392906 2.463944 5.646389 6.100167 3.858569 6.900948 7.134805 2.570369 4.340350 5.353370 6.312747 1.507018 3.806161 2.499962 0.000000 8.840891 3.314487 7.608598 8.754453 2.209945 3.353921 4.661473 1.089303 2.268934 5.343714 5.613849 3.000077 4.800176 6.719829 6.930388 7.405172 7.725796 0.000000 9.298541 3.314604 8.019635 9.263473 3.354363 2.209970 4.660164 2.269008 1.089290 5.609006 5.351732 4.800089 3.001336 6.940651 6.727787 7.419075 8.112956 2.748536 0.000000 4.050171 2.664482 2.681603 3.984522 3.067814 3.730467 2.160055 4.187843 4.506822 1.095569 3.430332 3.127994 4.386439 2.198075 3.918574 3.453463 2.829591 4.993071 5.487249 0.000000 6.179144 2.689540 6.217521 7.629417 3.745811 3.108817 2.172400 4.532073 4.225483 3.436703 1.094784 4.382037 3.167648 3.929063 2.186656 3.445116 5.434826 5.508582 5.033338 4.322928 0.000000 7.246295 3.448343 6.404147 7.463477 2.134716 4.437019 4.135202 2.763516 4.129828 4.420162 5.075822 1.102615 5.883238 5.531335 6.062770 6.256022 6.340466 2.707915 5.030061 4.103335 5.286011 0.000000 6.040014 2.867170 5.672515 6.861928 2.177959 4.143517 3.003871 3.373272 4.373284 3.388730 3.650426 1.106871 5.368656 4.268581 4.473542 4.734520 5.254261 3.805664 5.413285 3.495608 3.941648 1.784974 0.000000 5.583576 2.989577 4.633166 5.687858 2.191307 4.243974 3.194191 3.341000 4.401010 2.972795 4.335685 1.107047 5.489035 4.003565 5.092807 4.954443 4.637360 3.718321 5.424419 2.514495 4.896398 1.780974 1.780024 0.000000 6.746550 2.868772 5.723438 7.004581 4.147414 2.178856 2.997896 4.376851 3.375570 3.655706 3.387828 5.375474 1.107075 4.505954 4.284665 4.777178 5.646929 5.417746 3.808126 3.962204 3.529841 6.247016 5.665710 5.541764 0.000000 7.472518 2.983293 6.877079 8.248703 4.236771 2.189238 3.184958 4.395395 3.338747 4.335417 2.971133 5.479345 1.106979 5.120216 4.023553 4.989369 6.498414 5.418213 3.718144 4.897611 2.547397 6.292418 5.524247 5.946097 1.780082 0.000000 8.424979 3.448232 7.362976 8.646028 4.438445 2.135094 4.129948 4.131707 2.765417 5.077450 4.422435 5.885068 1.102617 6.090245 5.549311 6.292800 7.309890 5.032433 2.710734 5.291746 4.143046 6.545742 6.241123 6.304675 1.784992 1.781657 0.000000 4.943998 4.644892 5.842242 7.097553 5.696632 5.305795 3.438809 6.756985 6.558444 3.918530 2.174148 5.896564 5.073184 3.441876 1.095039 2.174584 4.674028 7.734950 7.409314 5.013494 2.516899 6.903938 5.249527 6.067831 4.961654 4.414270 6.087388 0.000000 2.542428 5.361391 3.990423 4.998481 6.270089 6.301614 3.924309 7.532323 7.548746 3.431045 3.450160 6.137120 6.205678 2.163154 2.191760 1.094543 2.657666 8.475457 8.503204 4.347863 4.364413 7.192916 5.633430 5.845426 5.710731 5.924732 7.267402 2.530371 0.000000 3.238819 4.692894 1.020185 2.070905 5.187819 5.519394 3.985684 6.187398 6.358929 2.655555 4.971920 5.162426 5.795254 2.654281 4.968026 3.990742 2.118657 6.946236 7.221335 2.160036 5.987080 6.051137 5.499405 4.330626 5.026907 6.325370 6.611362 5.986063 4.480512 0.000000 2.936121 6.967359 2.022456 1.030292 7.179090 8.020558 6.133267 8.312096 8.773731 4.723713 6.939229 6.630547 8.428871 4.182929 6.582002 5.298986 2.813586 8.910162 9.704310 4.324438 8.014839 7.355523 6.795995 5.608905 7.709328 8.856928 9.303001 7.468287 5.326222 2.744829 0.000000 2.682882 7.234677 2.020847 1.031132 7.749414 8.125523 6.253411 8.856791 9.060012 4.882599 6.882116 7.464357 8.228981 4.100475 6.350564 5.015892 2.682483 9.595224 9.936970 4.698141 7.968810 8.326991 7.585203 6.546048 7.364337 8.589746 9.076332 7.145204 4.882268 2.745878 1.687683 0.000000 C13H15N3O 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 0 214.15859999999992 AuxInfo=1/0/N:12,13,15,16,11,8,9,10,5,6,14,7,17,4,3,2,1/E:(1,2)(6,7)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:32O1NNNC3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s5;s6s8;s7;s7;s5;s6;s10;s11;s14s15;s1s3s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7894810 0.2636841 0.2361227 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= 7959 LenP2D= 26256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.84D-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= 198 198 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -742.523006252150 -742.619992932208 -0.096986680058 -742.705520052573 -0.085527120365 -742.149090025183 0.556430027390 -742.833969692866 -0.684879667682 -742.865936006300 -0.031966313434 -742.870543928188 -0.004607921889 -742.870797995828 -0.000254067640 -742.870833856850 -0.000035861022 -742.870835847109 -0.000001990258 -742.870846489677 -0.000010642568 -742.870846404205 0.000000085472 -742.870846745528 -0.000000341322 -742.870846834781 -0.000000089254 -742.870846876647 -0.000000041866 -742.870846877940 -0.000000001293 -742.870846877964 -0.000000000024 -742.870846877986 -0.000000000022 -742.870846878 18 7.392067993148e+02 -4.006262295689e+03 1.385652277048e+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= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084719. 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= 8.56D-15 1.01D-09 XBig12= 3.91D+02 8.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.17D+02 2.13D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 5.12D-01 7.32D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 2.67D-04 1.44D-03. 67 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 4.57D-08 1.63D-05. 8 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 5.04D-12 3.62D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 1.31D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.977 8.231 162.172 -10.992 -1.951 115.569 381.877 28.287 313.503 -33.984 -19.857 197.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1940.500S 2017-11-17T06:55:14.000+01:00 -18.74371 -14.05886 -14.04314 -14.02644 -10.01181 -9.96593 -9.93889 -9.93250 -9.92855 -9.92707 -9.92398 -9.92393 -9.92344 -9.89705 -9.89640 -9.87897 -9.87872 -0.96377 -0.90023 -0.89777 -0.80265 -0.75128 -0.73000 -0.70464 -0.69699 -0.66662 -0.65309 -0.59583 -0.57721 -0.57291 -0.55297 -0.52043 -0.51078 -0.47453 -0.46801 -0.46197 -0.45041 -0.43691 -0.42601 -0.40325 -0.38637 -0.38380 -0.37918 -0.36926 -0.36756 -0.36393 -0.35988 -0.34266 -0.34038 -0.33449 -0.33049 -0.32245 -0.31085 -0.30982 -0.25070 -0.24792 -0.23619 -0.22069 -0.21637 -0.20110 -0.16963 -0.08529 -0.06202 -0.00699 0.00730 0.04225 0.04715 0.05724 0.07835 0.08579 0.09367 0.10448 0.11670 0.11835 0.12374 0.13149 0.13889 0.14088 0.14445 0.14689 0.15277 0.16590 0.16995 0.17575 0.18282 0.18695 0.18974 0.19105 0.20408 0.21259 0.21332 0.22471 0.23949 0.25051 0.25481 0.25848 0.26192 0.27581 0.27777 0.29495 0.29641 0.30898 0.32727 0.33488 0.34369 0.34803 0.35267 0.36493 0.36700 0.37198 0.38149 0.38416 0.39170 0.39904 0.40478 0.40992 0.41832 0.42246 0.43248 0.44276 0.44438 0.44625 0.45099 0.46625 0.47819 0.48399 0.49213 0.50073 0.50211 0.51886 0.53435 0.54806 0.57633 0.57982 0.59794 0.60403 0.62451 0.63104 0.65002 0.66062 0.66185 0.67862 0.69175 0.70678 0.71805 0.77076 0.80447 0.81100 0.84035 0.85066 0.86145 0.88075 0.88147 0.91096 0.92912 0.93088 0.93822 0.95857 0.95918 0.98185 0.99919 1.01458 1.04840 1.05731 1.07360 1.08397 1.08867 1.10122 1.10522 1.12233 1.13133 1.15939 1.21228 1.24735 1.26524 1.28151 1.31246 1.34429 1.38623 1.40860 1.46155 1.50976 1.68131 22.27418 22.41435 22.46497 22.50053 22.54085 22.58929 22.59920 22.63718 22.64504 22.66510 22.68469 22.76063 22.76623 31.39319 31.46110 31.54370 41.54968 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 N N 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 -0.272337 -0.355056 -0.400044 -0.499637 0.324846 0.327770 0.447376 -0.411292 -0.412011 -0.527085 -0.390540 -0.787386 -0.789828 0.340732 -0.203474 -0.389968 0.115906 0.246290 0.246068 0.254451 0.265391 0.240308 0.237866 0.227043 0.233891 0.229002 0.240533 0.236368 0.279080 0.332667 0.304477 0.308592 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 N N C C C C C C C C C C C C C -0.272337 -0.355056 -0.067377 0.113432 0.324846 0.327770 0.447376 -0.165002 -0.165942 -0.272634 -0.125149 -0.082169 -0.086402 0.340732 0.032894 -0.110888 0.115906 0.00000 -3.07692107e-01 1.82794009e-01 2.39433178e-01 2.16977200e+02 8.23097803e+00 1.62171852e+02 -1.09918092e+01 -1.95070702e+00 1.15569190e+02 -7.9513 -0.0004 0.0005 0.0005 4.2692 9.1692 28.8994 41.0886 57.9350 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 28.7555 41.0571 57.9184 81.7172 104.8983 110.0010 121.1578 129.3908 145.4199 177.4262 220.1744 242.7341 260.7754 281.5747 283.0608 327.5446 362.1240 379.4149 426.1894 430.1714 502.5455 552.6247 572.5992 585.2805 615.1690 626.1711 661.9521 692.4578 723.3956 734.9704 746.6390 772.4450 781.8114 825.6906 838.3343 880.2762 911.2641 940.2137 962.9568 970.4099 989.7954 1000.4895 1016.6321 1030.7391 1040.0700 1046.8794 1047.4555 1059.2493 1095.5363 1175.3958 1184.4068 1215.5095 1245.8121 1283.1989 1288.0910 1296.0628 1321.3657 1329.3866 1379.8878 1388.2350 1404.8607 1409.4291 1428.9275 1439.6993 1463.8707 1464.9625 1473.8404 1476.9053 1486.8526 1541.3705 1577.0580 1580.8500 1602.0663 1614.4571 1680.6136 2967.4383 2968.9320 3035.9855 3037.6058 3091.2389 3091.8579 3140.5199 3143.0499 3158.5031 3171.9789 3201.2682 3221.9364 3387.3360 3502.3023 3559.6712 4.0103 5.6379 4.0612 3.6572 2.0873 2.3139 1.2330 1.5016 1.3177 2.6922 3.3147 3.6473 3.6181 3.0419 4.4154 5.4651 4.7352 4.4479 3.8927 3.0938 4.0065 1.4723 2.7480 4.2917 3.1288 5.2228 6.3225 3.3688 2.4468 4.6799 6.0699 1.2087 1.6984 1.5817 1.3425 6.9225 1.5162 1.4032 2.2869 1.5988 5.8008 1.3672 1.9749 1.9968 1.4172 2.0436 1.4759 2.0505 1.6242 1.1312 2.5517 1.4042 4.3561 2.0414 1.3212 1.3905 4.1441 4.1647 9.5322 2.9836 1.2239 1.2971 3.1058 1.8876 1.0597 1.0522 1.1070 1.2151 2.6145 5.2510 5.9390 6.4853 7.2634 6.4314 1.0611 1.0387 1.0386 1.0978 1.0977 1.0963 1.0961 1.0872 1.0916 1.0928 1.0988 1.0926 1.1039 1.0428 1.0984 1.0792 0.0020 0.0056 0.0080 0.0144 0.0135 0.0165 0.0107 0.0148 0.0164 0.0499 0.0947 0.1266 0.1450 0.1421 0.2084 0.3455 0.3659 0.3773 0.4166 0.3373 0.5962 0.2649 0.5309 0.8662 0.6976 1.2065 1.6323 0.9517 0.7544 1.4894 1.9937 0.4249 0.6116 0.6354 0.5559 3.1605 0.7418 0.7309 1.2494 0.8871 3.3483 0.8063 1.2026 1.2499 0.9033 1.3196 0.9540 1.3555 1.1486 0.9208 2.1090 1.2224 3.9834 1.9804 1.2916 1.3762 4.2631 4.3364 10.6938 3.3877 1.4232 1.5181 3.7363 2.3052 1.3379 1.3304 1.4168 1.5615 3.4054 7.3503 8.7028 9.5491 10.9838 9.8767 1.7658 5.3891 5.3938 5.9615 5.9676 6.1721 6.1734 6.3179 6.3537 6.4232 6.5140 6.5971 6.7515 7.0497 7.9383 8.0568 0.4909 2.8191 0.6491 0.6912 1.8713 9.9169 11.5693 4.2552 0.7697 6.0722 3.5202 2.7669 0.2655 1.3563 33.4690 0.5593 3.5389 2.5707 7.2383 1.3339 7.1264 132.2568 20.0814 2.6065 4.8217 7.0312 0.0871 7.6341 25.1149 4.1526 5.2774 57.2586 155.2389 27.4399 0.2726 18.7237 11.1427 1.6456 1.6036 2.5038 0.3654 0.9955 6.2296 5.0898 0.3743 12.3270 5.2586 2.6292 12.6477 3.2881 6.3273 4.8757 17.8635 59.5079 13.8115 1.8676 24.5589 13.0323 1.0228 99.4181 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