Gaussian 09 GINC-KIMIK2029 CBGUSER 000298798 EM64L-G09RevD.01 18-Apr-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 280.1967999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,9,10,12,13,8,15,14,7,16,11,5,6,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s7;s8;s8;s3s4s7;s9;s10;s2s12s13;;s5s6s15;s15;s15;s17;s18;s19s20;s2;s7;s9;s10;s12;s13;s1;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23677.inp" -scrdir="/scratch/" chk=000298798.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 000298798 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 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 15 15 15 17 17 18 18 19 19 20 20 21 22 22 22 7 28 14 22 5 11 6 11 16 16 8 11 23 9 10 12 24 13 25 14 26 14 27 16 17 18 19 29 20 30 21 31 21 32 33 34 35 36 1.4199 0.9888 1.3745 1.4487 1.2921 1.3814 1.2918 1.3813 1.3922 1.3925 1.5124 1.5271 1.1236 1.4094 1.3974 1.3868 1.0931 1.3987 1.0924 1.4135 1.0881 1.3997 1.0845 1.4688 1.4082 1.4082 1.3958 1.0938 1.3957 1.0937 1.399 1.0897 1.399 1.0897 1.09 1.0937 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 14 5 6 3 4 1 1 1 8 8 11 7 7 9 8 8 12 8 8 13 3 3 4 9 9 14 10 10 14 2 2 12 16 16 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 34 34 35 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 28 22 11 11 16 16 8 11 23 11 23 23 9 10 10 12 24 24 13 25 25 4 7 7 14 26 26 14 27 27 12 13 13 17 18 18 6 15 15 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 111.6464 117.9826 119.5026 119.5335 119.8314 119.8133 113.2414 109.8641 102.2163 109.6416 111.3052 110.378 119.1653 120.9568 119.853 120.495 119.8762 119.6286 120.8063 119.8733 119.3167 121.217 118.9479 119.8336 118.6911 121.8525 119.4562 118.4234 119.8603 121.716 112.5734 125.7012 121.7252 120.1394 120.1538 119.7067 120.1017 119.9526 119.9456 119.9022 120.1532 119.9445 119.9024 120.1525 119.9451 120.2247 119.7594 120.0159 120.2247 119.7624 120.0129 120.0393 119.9803 119.9804 110.3366 110.3273 101.706 112.0447 110.9893 110.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 28 28 28 22 22 14 14 14 11 5 5 11 6 6 3 3 4 4 1 1 11 11 23 23 1 1 8 8 23 23 7 7 10 10 7 7 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 17 17 18 18 16 16 18 18 16 16 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 32 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 14 14 22 22 22 5 11 11 6 11 11 16 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 11 23 12 13 34 35 36 16 4 7 16 3 7 6 15 5 15 9 10 9 10 9 10 3 4 3 4 3 4 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 2 13 2 13 2 12 2 12 5 6 5 6 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -66.9267 56.038 173.2342 179.8263 -0.0304 62.1365 -62.208 179.9707 0.1061 0.0874 179.6383 0.1113 -0.2005 -179.7475 -0.1929 179.8253 0.0797 -179.9384 -174.2429 3.9416 62.6696 -119.1459 -59.7445 118.44 141.486 -38.9568 -93.4539 86.1033 29.5102 -150.9325 179.0543 -0.8267 0.8494 -179.0317 -179.0017 0.2892 -0.8296 178.4613 -0.3024 179.8487 179.579 -0.27 0.2625 -179.9515 -179.0323 0.7537 179.8635 -0.2734 -0.2839 179.5793 -179.8612 0.2944 0.357 -179.4874 -0.8963 179.1219 179.1198 -0.8621 -179.9956 -0.0052 -0.0116 179.9789 -179.9986 0.0194 0.0174 -179.9646 -0.0002 179.9894 -179.9907 -0.0011 -0.0115 -179.998 179.9706 -0.016 0.0062 179.9981 -179.9833 0.0086 -0.0003 -179.9922 179.9862 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10413 LenP2D= 33088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.11D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00331 0.00559 0.00986 0.01043 0.01428 0.01675 0.01745 0.01949 0.01970 0.01997 0.02041 0.02051 0.02063 0.02077 0.02095 0.02100 0.02101 0.02103 0.02112 0.02115 0.02122 0.02125 0.02128 0.02151 0.02177 0.02285 0.02714 0.04137 0.06768 0.07207 0.08448 0.09929 0.10590 0.14888 0.15599 0.15960 0.15986 0.15990 0.16000 0.16000 0.16001 0.16004 0.16025 0.16046 0.16184 0.16541 0.17166 0.19993 0.21230 0.21999 0.22005 0.22070 0.23120 0.23355 0.23925 0.24298 0.24892 0.25018 0.25085 0.25587 0.25786 0.28663 0.29977 0.31107 0.31446 0.32309 0.33898 0.34367 0.34383 0.34390 0.34431 0.34576 0.34718 0.34825 0.34849 0.34903 0.35114 0.35537 0.36135 0.39126 0.40261 0.41317 0.41614 0.41868 0.42662 0.43235 0.44707 0.44761 0.44924 0.45428 0.45906 0.46065 0.46405 0.46684 0.47237 0.48544 0.49868 0.51121 0.53734 0.56863 0.65211 RFO step: Lambda=-5.91085182D-08. 1 2 3 0.00165322 0.00000117 0.00000000 0.00000073 0.00000026 0.00000026 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 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.74781 1.89379 2.65222 2.76789 2.57433 2.60378 2.57451 2.59450 2.63474 2.62318 2.91115 2.87938 2.09431 2.68402 2.66459 2.65583 2.07064 2.67213 2.06725 2.68114 2.06750 2.67703 2.06766 2.78234 2.68822 2.68841 2.66267 2.06717 2.66193 2.06722 2.67535 2.06946 2.67583 2.06943 2.07046 2.09292 2.09293 2.07842 1.87184 2.05112 2.04604 2.07054 2.05984 2.03963 1.95043 1.90811 1.89557 1.92258 1.90444 1.88121 2.10223 2.09978 2.08112 2.10314 2.09397 2.08603 2.10924 2.07037 2.10322 2.16465 2.09788 2.01852 2.09267 2.11936 2.07114 2.08471 2.08341 2.11501 2.01070 2.17701 2.09547 2.09691 2.09544 2.09083 2.15288 2.06314 2.06524 2.09245 2.07685 2.11388 2.09327 2.07692 2.11299 2.09820 2.09023 2.09475 2.09756 2.09071 2.09492 2.09406 2.09441 2.09471 1.94330 1.94340 1.83477 1.91193 1.91460 1.91444 -2.03862 0.09441 2.14279 3.13360 -0.00269 1.07384 -1.06547 -3.13734 -0.00493 -0.19698 3.01777 -0.00813 0.20534 -3.00638 0.19941 -3.01009 -0.19162 3.01796 -2.92470 0.20650 1.23378 -1.91821 -0.82812 2.30308 2.91962 -0.15473 -1.21392 1.99492 0.86222 -2.21213 3.13764 -0.01385 0.00633 3.13803 -3.13737 -0.02428 -0.00604 3.10704 -0.00233 -3.13949 -3.13407 0.01196 0.00174 3.13199 -3.11080 0.01945 -3.13860 -0.00204 -0.00132 3.13524 3.13839 0.00234 0.00835 -3.12770 0.04285 3.12000 -3.10372 -0.02657 3.13433 -0.01005 -0.00230 3.13651 -3.13457 0.00987 0.00207 -3.13669 0.00162 -3.14087 -3.13713 0.00357 -0.00115 3.14157 3.13754 -0.00293 -0.00070 3.14145 -3.14139 0.00076 0.00046 3.14150 3.14093 -0.00122 0.00003 0.00001 0.00001 0.00000 0.00009 0.00000 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 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 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 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 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00005 -0.00002 -0.00007 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00008 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00107 0.00111 0.00109 -0.00006 -0.00006 0.00003 0.00004 0.00003 -0.00006 0.00077 0.00054 -0.00011 -0.00069 -0.00047 -0.00073 -0.00058 0.00082 0.00066 -0.00049 -0.00054 -0.00051 -0.00056 -0.00055 -0.00060 -0.00038 -0.00060 -0.00033 -0.00054 -0.00030 -0.00052 -0.00006 -0.00007 -0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00005 -0.00007 0.00009 0.00005 0.00006 0.00002 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00014 0.00001 0.00005 0.00001 0.00013 0.00007 0.00023 -0.00008 0.00005 0.00001 -0.00013 0.00003 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00011 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00011 0.00000 -0.00009 0.00003 0.00007 -0.00006 -0.00006 0.00000 0.00001 0.00016 -0.00003 -0.00009 0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00006 0.00003 0.00006 -0.00009 0.00009 -0.00016 0.00007 0.00002 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00001 -0.00007 0.00005 0.00002 -0.00006 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00002 -0.00001 0.00029 0.00045 0.00035 0.00073 0.00074 -0.00052 -0.00046 -0.00048 0.00031 0.00006 -0.00002 0.00029 -0.00038 -0.00030 -0.00040 0.00026 0.00010 -0.00057 0.00028 0.00041 0.00021 0.00035 0.00024 0.00037 -0.00036 -0.00044 -0.00033 -0.00041 -0.00033 -0.00041 0.00018 0.00020 0.00004 0.00007 -0.00017 -0.00028 -0.00003 -0.00015 0.00001 0.00009 -0.00001 0.00006 -0.00003 0.00008 0.00008 0.00020 -0.00007 -0.00007 -0.00015 -0.00015 0.00008 0.00009 -0.00004 -0.00003 -0.00154 -0.00091 -0.00156 -0.00093 -0.00001 -0.00005 0.00000 -0.00004 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 0.00001 0.00002 0.00002 0.00013 0.00001 0.00005 0.00001 0.00008 0.00008 0.00021 -0.00009 0.00007 0.00002 -0.00007 0.00002 -0.00001 0.00005 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00010 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00014 -0.00003 -0.00006 0.00005 0.00008 -0.00004 -0.00001 -0.00003 -0.00006 0.00018 -0.00003 -0.00006 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00003 0.00008 -0.00012 0.00018 -0.00018 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00012 -0.00007 0.00000 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00007 0.00002 -0.00001 0.00136 0.00156 0.00144 0.00067 0.00068 -0.00049 -0.00042 -0.00044 0.00025 0.00083 0.00052 0.00018 -0.00106 -0.00077 -0.00114 -0.00032 0.00091 0.00009 -0.00021 -0.00013 -0.00030 -0.00021 -0.00031 -0.00022 -0.00075 -0.00104 -0.00066 -0.00095 -0.00063 -0.00092 0.00012 0.00014 0.00003 0.00005 -0.00012 -0.00025 -0.00003 -0.00017 0.00003 0.00008 0.00001 0.00006 -0.00003 0.00010 0.00011 0.00023 -0.00008 -0.00008 -0.00013 -0.00014 0.00007 0.00008 -0.00005 -0.00004 -0.00165 -0.00086 -0.00162 -0.00084 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00002 0.00003 2.74794 1.89380 2.65228 2.76790 2.57440 2.60386 2.57472 2.59441 2.63481 2.62320 2.91107 2.87940 2.09430 2.68407 2.66456 2.65584 2.07065 2.67215 2.06726 2.68114 2.06752 2.67704 2.06766 2.78244 2.68826 2.68844 2.66267 2.06716 2.66193 2.06722 2.67535 2.06946 2.67583 2.06943 2.07046 2.09294 2.09295 2.07842 1.87170 2.05109 2.04599 2.07059 2.05992 2.03959 1.95042 1.90808 1.89551 1.92276 1.90441 1.88115 2.10227 2.09980 2.08107 2.10316 2.09400 2.08598 2.10927 2.07046 2.10310 2.16483 2.09770 2.01855 2.09270 2.11932 2.07116 2.08473 2.08336 2.11504 2.01073 2.17702 2.09542 2.09695 2.09544 2.09079 2.15300 2.06307 2.06524 2.09247 2.07677 2.11395 2.09329 2.07684 2.11305 2.09821 2.09024 2.09474 2.09756 2.09072 2.09490 2.09406 2.09441 2.09471 1.94330 1.94343 1.83480 1.91186 1.91462 1.91444 -2.03726 0.09597 2.14423 3.13427 -0.00201 1.07335 -1.06588 -3.13778 -0.00467 -0.19614 3.01829 -0.00795 0.20427 -3.00716 0.19827 -3.01041 -0.19071 3.01805 -2.92491 0.20637 1.23348 -1.91842 -0.82843 2.30285 2.91887 -0.15577 -1.21458 1.99396 0.86159 -2.21305 3.13776 -0.01371 0.00637 3.13808 -3.13748 -0.02453 -0.00607 3.10687 -0.00230 -3.13940 -3.13406 0.01202 0.00172 3.13209 -3.11070 0.01967 -3.13867 -0.00212 -0.00145 3.13510 3.13846 0.00242 0.00830 -3.12774 0.04120 3.11914 -3.10534 -0.02740 3.13436 -0.01004 -0.00229 3.13649 -3.13459 0.00986 0.00207 -3.13667 0.00160 -3.14092 -3.13712 0.00355 -0.00116 3.14154 3.13752 -0.00297 -0.00069 3.14145 -3.14135 0.00079 0.00047 3.14151 3.14095 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000012 0.006529 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255353e-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 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 15 15 15 17 17 18 18 19 19 20 20 21 22 22 22 7 28 14 22 5 11 6 11 16 16 8 11 23 9 10 12 24 13 25 14 26 14 27 16 17 18 19 29 20 30 21 31 21 32 33 34 35 36 1.4541 1.0021 1.4035 1.4647 1.3623 1.3779 1.3624 1.373 1.3942 1.3881 1.5405 1.5237 1.1083 1.4203 1.41 1.4054 1.0957 1.414 1.0939 1.4188 1.0941 1.4166 1.0942 1.4724 1.4225 1.4226 1.409 1.0939 1.4086 1.0939 1.4157 1.0951 1.416 1.0951 1.0956 1.1075 1.1075 1.0999 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 14 5 6 3 4 1 1 1 8 8 11 7 7 9 8 8 12 8 8 13 3 3 4 9 9 14 10 10 14 2 2 12 16 16 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 34 34 35 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 28 22 11 11 16 16 8 11 23 11 23 23 9 10 10 12 24 24 13 25 25 4 7 7 14 26 26 14 27 27 12 13 13 17 18 18 6 15 15 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 34 35 36 35 36 36 107.2483 117.5203 117.2297 118.6331 118.0203 116.8621 111.7512 109.3267 108.608 110.1559 109.1164 107.7857 120.4491 120.3088 119.2395 120.501 119.9757 119.5208 120.8504 118.6237 120.5055 124.0254 120.1999 115.6529 119.9014 121.4305 118.6676 119.445 119.3705 121.1812 115.2044 124.7334 120.0615 120.1439 120.06 119.7955 123.3508 118.2091 118.3296 119.8884 118.9948 121.1166 119.9356 118.9986 121.0656 120.2182 119.7613 120.0204 120.1811 119.7886 120.0302 119.981 120.0008 120.0181 111.3429 111.3485 105.1248 109.5454 109.6986 109.6895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 28 28 28 22 22 14 14 14 11 5 5 11 6 6 3 3 4 4 1 1 11 11 23 23 1 1 8 8 23 23 7 7 10 10 7 7 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 17 17 18 18 16 16 18 18 16 16 17 17 15 15 29 29 15 15 30 30 17 17 31 31 18 18 32 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 14 14 22 22 22 5 11 11 6 11 11 16 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 11 23 12 13 34 35 36 16 4 7 16 3 7 6 15 5 15 9 10 9 10 9 10 3 4 3 4 3 4 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 2 13 2 13 2 12 2 12 5 6 5 6 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -116.8044 5.4092 122.7729 179.5421 -0.1541 61.5264 -61.0467 -179.7562 -0.2822 -11.2859 172.9054 -0.466 11.765 -172.2531 11.4252 -172.4656 -10.979 172.9161 -167.573 11.8314 70.6901 -109.9054 -47.4478 131.9566 167.2818 -8.8653 -69.5527 114.3002 49.4015 -126.7456 179.7737 -0.7935 0.3629 179.7957 -179.7578 -1.3913 -0.3462 178.0203 -0.1335 -179.8793 -179.5689 0.6853 0.0999 179.4499 -178.2358 1.1142 -179.8282 -0.1167 -0.0755 179.6361 179.8163 0.1339 0.4784 -179.204 2.4549 178.763 -177.8302 -1.5222 179.5837 -0.5757 -0.1319 179.7086 -179.5974 0.5653 0.1184 -179.7188 0.0929 -179.9584 -179.7442 0.2045 -0.0659 179.9985 179.768 -0.1677 -0.04 179.9919 -179.9886 0.0433 0.0264 179.9945 179.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,21,19,20,17,18,9,10,12,13,8,15,14,7,16,11,5,6,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s7;s8;s8;s3s4s7;s9;s10;s2s12s13;;s5s6s15;s15;s15;s17;s18;s19s20;s2;s7;s9;s10;s12;s13;s1;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398003 0.000000 3.597693 6.835045 0.000000 2.828965 6.801272 2.407143 0.000000 4.647771 7.669329 1.292106 2.734234 0.000000 4.079812 7.640592 2.734651 1.291762 2.412855 0.000000 1.419871 5.659741 2.506493 2.517741 3.695432 3.702980 0.000000 2.449094 4.149004 3.318092 3.262772 4.436107 4.395373 1.512379 0.000000 3.745243 3.602005 3.351711 3.981612 4.368735 4.870880 2.520174 1.409411 0.000000 2.794822 3.705045 4.605142 3.961840 5.651757 5.140485 2.532628 1.397391 2.428967 0.000000 2.412813 6.327608 1.381409 1.381336 2.309946 2.309950 1.527118 2.484360 3.052179 3.565915 0.000000 4.874292 2.319215 4.635769 5.089764 5.525886 5.914060 3.801468 2.427602 1.386765 2.808841 4.341272 0.000000 4.191912 2.468509 5.629156 5.084646 6.607605 6.150186 3.821334 2.431240 2.815410 1.398674 4.731540 2.457188 0.000000 5.034337 1.374473 5.620963 5.543553 6.534601 6.469221 4.292867 2.780721 2.408995 2.403952 5.023350 1.413508 1.399664 0.000000 6.294182 9.216209 3.659589 3.659244 2.477430 2.477538 5.660844 6.328193 6.372081 7.292821 4.133767 7.346213 8.175125 8.181269 0.000000 4.868002 8.065496 2.323273 2.322966 1.392236 1.392463 4.192052 4.908245 5.056088 5.906378 2.664973 6.128720 6.864081 6.941807 1.468795 0.000000 7.264489 9.897372 4.163158 4.815738 2.871092 3.757658 6.481204 7.140335 6.972224 8.238402 4.991723 7.923554 9.078039 8.919662 1.408248 2.493524 0.000000 6.916279 9.854823 4.816234 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182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85951 0.94310 0.90088 1.33675 1.12307 1.00536 0.51717 0.39345 0.21118 1.13228 0.85938 0.94391 0.89075 1.11087 1.16661 1.17376 0.27406 0.36247 0.34224 1.15995 0.82994 0.91111 0.79810 0.91076 0.81606 1.14199 0.01634 0.19367 0.26282 1.15991 0.83000 0.90805 0.77797 0.91334 0.84512 1.11880 0.03170 0.22810 0.23476 1.15993 0.82995 0.90919 0.79025 0.91360 0.84187 1.11429 0.03697 0.22993 0.24418 1.15992 0.82995 0.90880 0.79371 0.90877 0.81847 1.14278 0.03390 0.20212 0.27612 1.17435 0.81395 0.73837 0.64117 0.87726 0.82225 0.88913 0.04820 0.09050 0.18899 1.17432 0.81395 0.75309 0.38230 0.85446 0.88005 0.88474 0.01647 -0.08370 -0.10123 1.17435 0.81403 0.75121 0.54484 0.86839 0.88139 0.88309 0.17928 0.06445 0.20272 1.17435 0.81399 0.74855 0.56016 0.84969 0.90215 0.87546 0.12872 0.18333 0.16626 1.17447 0.81388 0.79025 0.36707 0.90879 0.78147 0.83203 -0.02353 0.20658 0.16102 1.17432 0.81407 0.75031 0.54003 0.85750 0.91083 0.87183 0.11192 0.17223 0.15726 1.17427 0.81411 0.74584 0.51227 0.88790 0.88293 0.88970 0.19385 0.08179 0.18894 1.17444 0.81401 0.77972 0.29746 0.81472 0.81933 0.91387 0.03218 0.03098 -0.00560 1.17430 0.81384 0.75592 0.43655 0.87489 0.81634 0.94086 -0.05778 0.16777 -0.23083 1.17445 0.81385 0.78689 0.39515 0.91742 0.78525 0.83408 -0.00504 0.18650 0.18189 1.17437 0.81399 0.75549 0.55751 0.90650 0.76448 0.94848 0.07048 0.18348 0.16845 1.17437 0.81399 0.75546 0.55755 0.90722 0.77027 0.94206 0.07406 0.19588 0.15326 1.17438 0.81411 0.75584 0.51449 0.90293 0.78428 0.93671 0.04234 0.21342 0.08442 1.17438 0.81411 0.75582 0.51417 0.90238 0.78157 0.94002 0.03899 0.19287 0.10849 1.17442 0.81412 0.76093 0.51449 0.91933 0.77045 0.92016 0.16562 0.21521 -0.03170 1.17432 0.81428 0.75157 0.68129 0.84095 0.98182 0.82976 0.13164 0.21817 0.11689 0.50216 0.23254 0.51530 0.22216 0.51541 0.24957 0.51375 0.22685 0.51906 0.23273 0.48076 0.15784 0.51087 0.20418 0.51104 0.20483 0.51765 0.24352 0.51770 0.24368 0.51784 0.24319 0.51688 0.25914 0.51683 0.25877 0.51393 0.24041 -0.5106 2.4047 -2.0733 3.2159 -89.2048 -133.7678 -123.2879 -0.4789 -11.0966 0.1341 26.2153 -18.3476 -7.8677 -0.4789 -11.0966 0.1341 -20.4553 11.7698 -10.7780 -2.7421 87.5414 -77.5447 10.6664 3.8132 -3.2432 -14.8567 -9286.9108 -1635.6694 -857.9820 -131.3207 -149.0451 56.8433 19.9038 256.9802 44.7859 -2081.9634 -1788.1838 -349.6221 -73.9630 33.8473 -40.9074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,21,19,20,17,18,9,10,12,13,8,15,14,7,16,11,5,6,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s7;s8;s8;s3s4s7;s9;s10;s2s12s13;;s5s6s15;s15;s15;s17;s18;s19s20;s2;s7;s9;s10;s12;s13;s1;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477514 0.000000 3.710537 6.606672 0.000000 2.610572 7.313846 2.429112 0.000000 4.762202 7.445318 1.362276 2.780011 0.000000 3.967770 8.084515 2.807551 1.362372 2.449248 0.000000 1.454079 5.773858 2.516407 2.453154 3.745291 3.712517 0.000000 2.479462 4.233759 3.139374 3.480355 4.318279 4.580032 1.540512 0.000000 3.793181 3.684245 3.201250 4.384699 4.330723 5.277901 2.570631 1.420320 0.000000 2.806602 3.763434 4.354965 4.115001 5.393432 5.203781 2.560042 1.410039 2.441723 0.000000 2.429512 6.455220 1.377863 1.372950 2.339232 2.352383 1.523703 2.512466 3.185116 3.525054 0.000000 4.922896 2.383016 4.431792 5.565385 5.400004 6.373243 3.865184 2.453314 1.405404 2.822466 4.468100 0.000000 4.214667 2.498450 5.337423 5.362795 6.296063 6.319493 3.867117 2.456127 2.829046 1.414029 4.726347 2.456310 0.000000 5.093547 1.403497 5.365337 5.980536 6.295288 6.832737 4.374088 2.833586 2.444625 2.444535 5.107304 1.418799 1.416626 0.000000 6.240737 9.026323 3.698285 3.685912 2.460168 2.456514 5.623303 6.199105 6.425860 6.943663 4.113980 7.329057 7.796022 7.967810 0.000000 4.824106 8.036787 2.363106 2.343494 1.394242 1.388127 4.164088 4.842481 5.170952 5.668268 2.647736 6.205893 6.635473 6.869218 1.472351 0.000000 7.286337 9.359090 4.200192 4.850458 2.846249 3.756107 6.459482 6.894963 6.840145 7.746918 4.976340 7.635956 8.468036 8.414001 1.422543 2.508991 0.000000 6.792192 9.889446 4.868950 4.199268 3.759994 2.843890 6.442087 7.068189 7.484934 7.623207 4.983916 8.364512 8.495602 8.835643 1.422644 2.508020 2.461461 0.000000 8.609407 10.475154 5.608697 6.108431 4.255192 4.907321 7.838223 8.240281 8.170297 9.022491 6.348546 8.881344 9.680692 9.611809 2.450841 3.798298 1.409027 2.831630 0.000000 8.196853 10.949812 6.123576 5.607221 4.911190 4.252495 7.823781 8.385096 8.715136 8.916807 6.354332 9.512628 9.704667 9.981562 2.451171 3.797684 2.832492 1.408633 2.452108 0.000000 9.013054 11.222073 6.435608 6.427613 5.112471 5.109204 8.440075 8.907340 9.021215 9.550641 6.939255 9.747564 10.247655 10.337255 2.830449 4.302784 2.449003 2.448424 1.415734 1.415986 0.000000 7.100574 1.464705 7.721462 8.074762 8.533235 8.856035 6.650728 5.139100 4.895541 4.303595 7.389680 3.725131 2.890563 2.452529 9.914556 8.958027 10.349898 10.631896 11.416805 11.672097 12.040090 0.000000 2.090698 6.210050 2.725037 3.200466 4.045576 4.392072 1.108261 2.172477 2.782617 3.334858 2.140453 4.133452 4.534222 4.849918 6.157462 4.694448 6.871639 7.081480 8.275211 8.449405 8.978827 7.193906 0.000000 4.173311 4.548886 2.734911 4.454267 3.866249 5.241247 2.774511 2.184744 1.095737 3.436219 3.119290 2.166424 3.924765 3.435630 6.164949 4.931658 6.433027 7.350396 7.780911 8.552021 8.744042 5.855881 2.666621 0.000000 2.390638 4.671615 4.790115 3.971480 5.775882 5.115845 2.736758 2.159352 3.426732 1.093941 3.707390 3.915987 2.183260 3.441029 7.106881 5.831692 8.069478 7.615759 9.321697 8.933223 9.711105 4.974229 3.594884 4.331709 0.000000 5.913949 2.560162 4.939137 6.394550 5.806633 7.097676 4.754250 3.453526 2.185358 3.916323 5.229459 1.094076 3.437822 2.167793 7.772526 6.746876 7.888947 8.895535 9.083964 9.967364 10.055554 4.021791 4.882227 2.515943 5.009858 0.000000 4.818467 2.791264 6.308786 6.053648 7.211186 6.988021 4.730680 3.439746 3.923045 2.171243 5.592404 3.455378 1.094159 2.192952 8.521527 7.415277 9.257068 9.094490 10.417409 10.273720 10.886650 2.589366 5.449302 5.018779 2.506063 4.349027 0.000000 1.002150 7.058783 3.676628 1.949332 4.493968 3.236448 1.995698 3.096859 4.392531 3.368095 2.308827 5.530441 4.761941 5.683392 5.628641 4.284527 6.788927 6.027266 8.054064 7.425689 8.333974 7.640650 2.745533 4.723885 2.846468 6.516616 5.303828 0.000000 7.186766 8.900603 3.757642 4.956502 2.471492 4.088488 6.184581 6.543007 6.294747 7.518407 4.778605 7.070496 8.190335 7.984248 2.174591 2.710722 1.093901 3.446177 2.185188 3.926249 3.447354 9.997823 6.474723 5.765368 7.965952 7.214093 9.058636 6.827310 0.000000 6.275918 9.859680 4.981036 3.765576 4.092514 2.470548 6.152521 6.861050 7.476927 7.292054 4.792518 8.398735 8.240426 8.750261 2.174745 2.709173 3.446213 1.093928 3.925418 2.184316 3.446644 10.506364 6.861727 7.451657 7.135220 9.045573 8.763469 5.422724 4.338728 0.000000 9.448622 10.894371 6.227396 7.017324 4.894987 5.880502 8.572064 8.898148 8.674212 9.733916 7.114074 9.309528 10.314334 10.112688 3.442885 4.678365 2.171755 3.926738 1.095111 3.444527 2.180577 11.890434 8.938917 8.209775 10.119393 9.390049 11.083522 8.957164 2.517977 5.020525 0.000000 8.773663 11.693165 7.035252 6.231084 5.884416 4.892882 8.548599 9.135008 9.568784 9.559695 7.123189 10.356952 10.354350 10.729405 3.443261 4.677428 3.927585 2.171681 3.444538 1.095095 2.180895 12.322456 9.223377 9.473164 9.477577 10.864082 10.843162 7.935751 5.021338 2.517203 4.349546 0.000000 10.094864 12.142397 7.513689 7.506639 6.181662 6.178591 9.532551 9.973758 10.059744 10.590445 8.033842 10.737656 11.244276 11.311176 3.926087 5.398420 3.440459 3.440081 2.180802 2.181216 1.095639 12.935194 10.072304 9.779600 10.749789 11.007454 11.856765 9.401021 4.353658 4.353141 2.511461 2.512154 0.000000 7.007151 2.133721 7.650778 7.771040 8.348239 8.458460 6.649611 5.195683 5.131551 4.232347 7.248047 4.098820 2.879364 2.778636 9.485789 8.614146 9.979049 10.086135 10.982422 11.079484 11.500462 1.107524 7.338627 6.131251 4.777676 4.524312 2.388412 7.418834 9.732736 9.925291 11.500318 11.664515 12.366040 0.000000 6.923528 2.133796 8.036939 8.231972 8.963140 9.139334 6.639518 5.188226 5.122901 4.225312 7.566430 4.092187 2.874823 2.775330 10.428343 9.372605 10.962634 11.119711 12.088400 12.230458 12.684751 1.107532 7.134062 6.123873 4.759748 4.516620 2.378783 7.536101 10.623468 10.907341 12.616369 12.857112 13.615542 1.809413 0.000000 8.164474 2.048341 8.575002 9.073753 9.342561 9.804748 7.647837 6.117975 5.716524 5.369705 8.347637 4.431034 3.962924 3.328741 10.712274 9.818415 11.048603 11.457565 12.065413 12.439610 12.726735 1.099850 8.142527 6.597154 6.070311 4.486547 3.683284 8.712046 10.656079 11.391816 12.468070 13.104339 13.584450 1.804844 1.804750 0.000000 0.5217923 0.1185730 0.1076955 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10487 LenP2D= 33268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.01D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.870341134140 -985.475835946201 0.394505187939 -985.969560953314 -0.493725007113 -986.137630469835 -0.168069516521 -986.140458540028 -0.002828070193 -986.150528829650 -0.010070289622 -986.151891808493 -0.001362978843 -986.152146674260 -0.000254865767 -986.152224006131 -0.000077331871 -986.152231575460 -0.000007569329 -986.152267297378 -0.000035721917 -986.152264799942 0.000002497436 -986.152268639291 -0.000003839349 -986.152268691358 -0.000000052067 -986.152268849154 -0.000000157796 -986.152268858620 -0.000000009466 -986.152268859084 -0.000000000463 -986.152268859178 -0.000000000094 -986.152268859234 -0.000000000056 -986.152268859 19 9.824832468687e+02 -5.500363429447e+03 1.930869841234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00877471e-01 9.46080142e-01 -8.15693832e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 7 6 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 0.003224858 -0.023807479 -0.015542741 0.005755891 0.010604310 0.002658249 0.061724636 -0.024758053 0.009342997 0.064261753 -0.028569544 0.000951071 -0.064939240 0.028325832 0.002413026 -0.062186464 0.025466721 -0.012879883 -0.010096654 -0.003714623 0.012391973 -0.000140778 -0.000900185 0.004886029 -0.007276368 0.000085342 0.006814170 -0.003140064 -0.007726703 -0.005885109 -0.007272114 0.003356841 0.007188813 0.000400956 -0.000980041 -0.000919031 0.003061486 0.001259286 -0.002957953 -0.004112703 0.006511278 0.010063611 0.014292620 -0.006052181 0.000749715 0.011286993 -0.004841980 0.001687981 0.003738008 0.000182714 0.012941511 0.003847862 -0.003342303 -0.012363764 -0.003252633 0.002591552 0.009211765 -0.003139078 0.000091461 -0.009638125 -0.011325594 0.004691745 -0.000799549 0.001113771 0.011093458 0.008102512 -0.005689380 0.011986112 -0.006509069 -0.001910135 -0.000442742 0.001678330 0.000775450 -0.001697070 -0.000050614 0.001487804 0.003206388 0.001275956 0.004264781 -0.000121544 -0.004671069 -0.003991202 0.003175633 -0.001330528 0.002263404 -0.001078468 -0.001175971 0.002216966 -0.000782605 0.001433175 -0.001637050 0.001081333 0.003101399 -0.001588749 0.000228063 -0.003332965 -0.003644495 0.001500514 -0.000235271 -0.000303090 -0.000645000 -0.009190336 0.006512972 -0.005703272 -0.003140141 0.005415581 -0.000274790 -0.006270165 0.064939240 0.014542117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.171261173072 -986.171709385577 -0.000448212505 -986.171683338057 0.000026047520 -986.171716849427 -0.000033511370 -986.171720721706 -0.000003872280 -986.171463494363 0.000257227343 -986.171464124310 -0.000000629947 -986.171463892835 0.000000231475 -986.171464256780 -0.000000363945 -986.171464264782 -0.000000008002 -986.171464266248 -0.000000001466 -986.171464266470 -0.000000000222 -986.171464266499 -0.000000000029 -986.171464266508 -0.000000000009 -986.171464267 14 9.815343568621e+02 -5.484489839140e+03 1.923510598804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792813 -18.761147 -14.087789 -14.085896 -14.084371 -14.082508 -10.013058 -10.009509 -9.979690 -9.964712 -9.951444 -9.944764 -9.930956 -9.927840 -9.927752 -9.927063 -9.926911 -9.914364 -9.906949 -9.906914 -9.905339 -9.903295 -1.023534 -0.968204 -0.945095 -0.936403 -0.842918 -0.795439 -0.778448 -0.724108 -0.712864 -0.699214 -0.692073 -0.680138 -0.663677 -0.638989 -0.602224 -0.573859 -0.564330 -0.553793 -0.539318 -0.525218 -0.497580 -0.485450 -0.480885 -0.458137 -0.446218 -0.434049 -0.429879 -0.417854 -0.412999 -0.406824 -0.404819 -0.398431 -0.393359 -0.377558 -0.368397 -0.357683 -0.354201 -0.342890 -0.337064 -0.335368 -0.325348 -0.320780 -0.318672 -0.314912 -0.308778 -0.294932 -0.280180 -0.278533 -0.271841 -0.247855 -0.243930 -0.228968 -0.226655 -0.204780 -0.192052 -0.155353 -0.124360 -0.056420 -0.052216 -0.037887 -0.026107 0.010193 0.043796 0.044358 0.084005 0.087874 0.091313 0.093632 0.098714 0.101427 0.110753 0.115421 0.121035 0.131455 0.135192 0.144025 0.149917 0.155592 0.160078 0.162333 0.167719 0.173336 0.180773 0.183435 0.191079 0.196329 0.202667 0.206386 0.215364 0.227786 0.229812 0.233562 0.240362 0.248181 0.253693 0.259935 0.262963 0.274176 0.286546 0.292209 0.293971 0.297963 0.298869 0.310410 0.314835 0.321692 0.325296 0.335426 0.339707 0.345417 0.347458 0.353846 0.362549 0.365122 0.366117 0.369462 0.373946 0.375057 0.380334 0.387465 0.393336 0.398918 0.403422 0.405811 0.408160 0.419377 0.427903 0.436679 0.439814 0.442603 0.452701 0.458295 0.463634 0.466883 0.483863 0.493093 0.502667 0.510445 0.519166 0.523027 0.542290 0.550909 0.562483 0.572558 0.587115 0.598257 0.606102 0.607954 0.616466 0.626365 0.627433 0.637400 0.647287 0.654823 0.662441 0.672686 0.706095 0.722090 0.735959 0.752589 0.777499 0.786593 0.795068 0.819343 0.843761 0.850638 0.863603 0.878174 0.883787 0.905268 0.920621 0.932492 0.954074 0.960417 0.975792 0.984748 0.989722 1.009064 1.019632 1.038722 1.045296 1.052141 1.054975 1.072652 1.102212 1.108772 1.114685 1.130667 1.167399 1.177784 1.203942 1.219598 1.268231 1.290200 1.298480 1.321014 1.359854 1.380933 1.469754 1.472093 1.527901 1.552589 1.726537 1.793633 22.254095 22.291039 22.452847 22.476515 22.511379 22.536187 22.550419 22.577446 22.579839 22.610045 22.652493 22.662867 22.671516 22.717533 22.756406 22.786011 31.351123 31.434409 31.534405 31.539317 41.532900 41.559149 29.116503 29.117725 22.045819 22.045807 22.045597 22.045633 15.952994 15.952507 15.957981 15.957214 15.958349 15.953476 15.956132 15.953928 15.954777 15.955722 15.955717 15.954685 15.953934 15.955647 15.954568 15.954526 1.887546 2.539944 2.315734 2.350711 1.968385 1.579868 1.552077 1.702268 1.991819 1.711923 1.790370 1.611694 1.774270 1.714025 1.776371 1.540884 1.630450 1.474669 1.744717 1.607800 1.139022 1.569117 1.310623 1.309767 1.429383 1.337805 1.561340 1.439894 1.161210 1.297200 1.379055 1.285972 1.187120 1.250129 1.283214 1.276342 1.603646 1.520028 1.373257 1.292545 1.761114 1.469163 1.722656 1.553436 1.538051 2.118837 2.074856 1.935013 1.835132 1.140378 1.362281 1.793936 1.556980 2.217771 1.716139 2.135984 1.685653 1.404182 1.738034 1.394654 1.664284 2.139665 1.962535 2.250198 1.533464 1.536706 1.590698 1.386565 1.868225 1.583253 1.827813 1.480205 1.813345 1.507731 1.728910 1.314851 1.382047 1.594786 1.537423 1.525373 1.188210 1.763347 1.897506 2.012587 1.634182 1.155482 1.084802 1.689059 1.174924 1.946009 1.194849 1.362497 1.442649 1.354867 1.880113 1.435228 1.403958 1.732377 1.545900 1.562070 1.654077 2.421783 1.903834 1.712476 1.355058 1.434701 1.813527 1.769466 1.862793 1.491027 1.680766 2.124399 2.061848 1.761173 1.558587 1.501306 1.861718 2.133484 1.843013 1.919079 1.918049 2.050823 1.822955 1.907253 1.987898 1.783598 1.787247 2.284767 2.022550 2.219389 1.890438 1.894253 2.203199 1.661372 2.011571 1.672373 2.538487 2.281891 2.089810 2.047944 2.040909 2.110752 2.256404 1.998711 2.302280 2.319012 2.912148 2.198615 2.437502 2.462869 2.693989 1.938071 2.411411 2.376214 2.289746 1.809015 2.300346 2.470304 2.558936 2.387623 2.437876 2.743921 2.495956 2.379226 2.439027 2.695431 2.841941 2.713543 2.695574 2.769447 2.710402 2.816307 2.783857 2.689356 2.843590 2.717205 2.643785 2.849686 2.957455 3.025332 2.550158 3.029268 2.850821 2.693894 2.991224 2.987600 2.664215 2.896499 2.851097 2.567652 2.599717 3.480678 2.746478 3.093982 2.948597 3.213905 2.795266 3.634671 2.986121 3.153505 3.953585 4.058798 5.026118 5.307298 57.412483 57.410827 57.408353 57.410598 57.391008 57.405796 57.405494 57.407828 57.400877 57.396146 57.390942 57.397010 57.394902 57.397639 57.380659 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85947 0.94347 0.91649 1.16144 1.19705 1.08722 0.39846 0.43998 0.31908 1.13233 0.85936 0.94551 0.90149 1.15178 1.14878 1.12814 0.33289 0.35246 0.31380 1.16011 0.82981 0.92054 0.82548 0.90783 0.81406 1.08801 0.06923 0.17455 0.25791 1.15999 0.82999 0.90526 0.80516 0.87872 0.95785 1.00636 0.06546 0.30080 0.23647 1.16011 0.82980 0.91924 0.82618 0.86468 0.87887 1.06296 0.04924 0.25520 0.23987 1.16010 0.82980 0.91747 0.83853 0.91528 0.87206 1.02124 0.11331 0.16634 0.26079 1.17436 0.81396 0.73541 0.66530 0.87093 0.84836 0.85809 0.04631 0.10574 0.14716 1.17437 0.81398 0.75114 0.41206 0.83262 0.85389 0.90766 0.08371 -0.04377 -0.16828 1.17438 0.81406 0.75162 0.55435 0.83497 0.86082 0.91925 0.16784 0.09074 0.17474 1.17439 0.81400 0.75064 0.57330 0.81887 0.87478 0.91592 0.14521 0.14960 0.16533 1.17446 0.81395 0.79123 0.33651 0.92028 0.79237 0.81995 -0.03381 0.19007 0.14083 1.17435 0.81410 0.74946 0.54456 0.83907 0.88584 0.90200 0.14762 0.16717 0.13006 1.17432 0.81413 0.74574 0.52924 0.86022 0.87027 0.90658 0.20480 0.10249 0.13944 1.17449 0.81404 0.77737 0.32159 0.79483 0.78522 0.94458 0.08137 0.05543 -0.07110 1.17433 0.81386 0.75387 0.46134 0.86195 0.84623 0.90884 -0.02730 0.05844 -0.13255 1.17446 0.81385 0.78930 0.38265 0.90154 0.81444 0.82246 0.00086 0.15894 0.15501 1.17440 0.81400 0.75577 0.56784 0.88926 0.80901 0.90660 0.10496 0.13156 0.17917 1.17440 0.81401 0.75560 0.56700 0.87644 0.83430 0.89494 0.07427 0.18876 0.15307 1.17441 0.81414 0.75580 0.52661 0.87613 0.83466 0.89542 0.04573 0.19666 0.10097 1.17441 0.81414 0.75568 0.52682 0.88377 0.82098 0.90153 0.09157 0.11271 0.13935 1.17445 0.81414 0.76078 0.52855 0.89329 0.81940 0.87786 0.16694 0.16191 0.02135 1.17435 0.81432 0.74827 0.68693 0.88808 0.96224 0.78468 0.16157 0.21335 0.10428 0.50956 0.23354 0.51313 0.22893 0.51042 0.21780 0.51152 0.23691 0.51552 0.24393 0.46479 0.15066 0.51062 0.20637 0.51100 0.20728 0.51485 0.24879 0.51490 0.24892 0.51495 0.24864 0.51171 0.26732 0.51158 0.26623 0.51306 0.24185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N C 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 -0.454988 -0.266542 -0.047532 -0.146056 -0.086149 -0.094928 -0.265624 0.382622 -0.342788 -0.382041 0.054181 -0.354224 -0.347237 0.322183 0.281001 -0.013511 -0.332577 -0.332779 -0.220520 -0.220961 -0.218668 -0.538060 0.256900 0.257940 0.271781 0.251566 0.240548 0.384552 0.283009 0.281719 0.236359 0.236173 0.236417 0.220963 0.222187 0.245084 0.00000 -8.33503595e-01 1.13398242e+00 -6.82479033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1186 2.8823 -1.7347 3.9756 -100.2579 -131.7621 -122.7057 1.3645 -7.1996 -4.2889 17.9840 -13.5202 -4.4638 1.3645 -7.1996 -4.2889 -61.8015 38.2898 -13.6508 -18.1729 115.5015 -85.0387 12.5508 12.5311 8.1479 -35.8543 -9167.2271 -1968.3355 -848.9925 -131.9988 -118.0443 15.6763 -57.0048 133.0611 14.4913 -1945.1569 -1718.1614 -419.9617 -115.1241 -42.1494 -18.6134 0 -986.1714643 5.263E-9 2.065E-5 13.3706319,-10.0519295,-3.3187024,1.0144671,-5.3527029,-3.1886943 C01 [X(C16H14N4O2)] -0.8335036 1.1339824 -0.682479 @ 0.000031248 -0.000030075 -0.000021633 0.000022002 -0.000004400 0.000003090 0.000092178 -0.000029444 0.000019559 0.000026270 0.000030011 0.000006084 -0.000062126 0.000053748 -0.000045465 -0.000008086 -0.000023153 -0.000028683 0.000004364 0.000063007 0.000013379 -0.000004424 -0.000050865 -0.000007846 0.000005709 0.000009685 0.000009863 -0.000020193 0.000001963 0.000016057 -0.000019766 -0.000043852 -0.000012527 -0.000008760 0.000008316 -0.000009216 0.000015504 -0.000004151 0.000005707 -0.000007928 0.000005924 -0.000005805 0.000006563 0.000020292 -0.000005742 -0.000036498 -0.000038103 0.000071757 -0.000017143 0.000010786 0.000008709 -0.000006404 0.000013391 -0.000017786 0.000000068 0.000000503 -0.000000711 -0.000000243 -0.000003529 0.000001476 -0.000002426 -0.000000306 -0.000001324 -0.000012179 0.000012926 0.000005576 0.000000269 0.000004614 0.000010804 0.000002938 0.000005929 0.000002343 0.000012612 -0.000003495 -0.000003146 0.000001216 -0.000001199 0.000004473 -0.000004998 0.000001382 -0.000004218 -0.000010119 0.000006530 0.000004203 0.000001668 -0.000005770 -0.000005283 0.000003403 -0.000002499 0.000006920 -0.000002843 0.000000442 -0.000000847 -0.000002149 -0.000000376 -0.000000923 -0.000001130 -0.000000506 -0.000001554 -0.000002192 -0.000006968 -0.000007154 0.000003096 -0.000001609 -0.000006064 0.000000500 0.000000849 -0.000004074 280.1967999999998 AuxInfo=1/0/N:22,21,19,20,17,18,9,10,12,13,8,15,14,7,16,11,5,6,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s7;s8;s8;s3s4s7;s9;s10;s2s12s13;;s5s6s15;s15;s15;s17;s18;s19s20;s2;s7;s9;s10;s12;s13;s1;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298798 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,9,10,12,13,8,15,14,7,16,11,5,6,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s7;s8;s8;s3s4s7;s9;s10;s2s12s13;;s5s6s15;s15;s15;s17;s18;s19s20;s2;s7;s9;s10;s12;s13;s1;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24967.inp" -scrdir="/scratch/" chk=000298798-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 000298798 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 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000034 0.075486 0.028886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.383372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.2734154438 248 584 248 77 77 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,21,19,20,17,18,9,10,12,13,8,15,14,7,16,11,5,6,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s7;s8;s8;s3s4s7;s9;s10;s2s12s13;;s5s6s15;s15;s15;s17;s18;s19s20;s2;s7;s9;s10;s12;s13;s1;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477515 0.000000 3.710537 6.606672 0.000000 2.610571 7.313846 2.429112 0.000000 4.762203 7.445318 1.362276 2.780011 0.000000 3.967770 8.084515 2.807551 1.362373 2.449248 0.000000 1.454079 5.773858 2.516407 2.453153 3.745291 3.712518 0.000000 2.479461 4.233760 3.139374 3.480355 4.318279 4.580032 1.540512 0.000000 3.793181 3.684246 3.201250 4.384698 4.330723 5.277901 2.570631 1.420320 0.000000 2.806602 3.763435 4.354965 4.115000 5.393432 5.203780 2.560042 1.410039 2.441723 0.000000 2.429512 6.455221 1.377863 1.372950 2.339232 2.352383 1.523703 2.512466 3.185116 3.525054 0.000000 4.922896 2.383016 4.431792 5.565385 5.400004 6.373243 3.865184 2.453315 1.405405 2.822466 4.468101 0.000000 4.214667 2.498450 5.337423 5.362795 6.296063 6.319493 3.867117 2.456127 2.829046 1.414029 4.726347 2.456310 0.000000 5.093547 1.403497 5.365337 5.980536 6.295288 6.832737 4.374088 2.833587 2.444626 2.444536 5.107304 1.418799 1.416625 0.000000 6.240737 9.026324 3.698285 3.685912 2.460167 2.456514 5.623303 6.199105 6.425859 6.943663 4.113980 7.329057 7.796022 7.967810 0.000000 4.824106 8.036788 2.363106 2.343494 1.394242 1.388126 4.164088 4.842480 5.170951 5.668267 2.647735 6.205893 6.635473 6.869218 1.472351 0.000000 7.286337 9.359091 4.200192 4.850459 2.846249 3.756106 6.459483 6.894963 6.840145 7.746918 4.976339 7.635956 8.468037 8.414001 1.422543 2.508991 0.000000 6.792191 9.889446 4.868949 4.199268 3.759993 2.843889 6.442087 7.068188 7.484934 7.623207 4.983915 8.364512 8.495602 8.835643 1.422644 2.508019 2.461461 0.000000 8.609407 10.475154 5.608697 6.108431 4.255192 4.907321 7.838224 8.240282 8.170297 9.022491 6.348546 8.881344 9.680692 9.611809 2.450841 3.798298 1.409027 2.831630 0.000000 8.196852 10.949812 6.123575 5.607221 4.911189 4.252494 7.823780 8.385096 8.715135 8.916806 6.354331 9.512628 9.704666 9.981562 2.451171 3.797684 2.832491 1.408633 2.452108 0.000000 9.013055 11.222074 6.435609 6.427614 5.112471 5.109204 8.440075 8.907340 9.021215 9.550642 6.939255 9.747564 10.247655 10.337256 2.830449 4.302784 2.449002 2.448424 1.415735 1.415987 0.000000 7.100574 1.464705 7.721461 8.074762 8.533235 8.856035 6.650728 5.139100 4.895541 4.303594 7.389680 3.725131 2.890563 2.452529 9.914555 8.958026 10.349899 10.631895 11.416805 11.672097 12.040090 0.000000 2.090698 6.210049 2.725037 3.200466 4.045577 4.392073 1.108261 2.172476 2.782616 3.334858 2.140454 4.133451 4.534221 4.849917 6.157462 4.694449 6.871639 7.081479 8.275211 8.449405 8.978828 7.193905 0.000000 4.173311 4.548887 2.734910 4.454267 3.866249 5.241247 2.774511 2.184745 1.095738 3.436220 3.119290 2.166425 3.924765 3.435630 6.164949 4.931658 6.433027 7.350396 7.780911 8.552021 8.744043 5.855881 2.666621 0.000000 2.390639 4.671615 4.790115 3.971480 5.775883 5.115845 2.736758 2.159352 3.426732 1.093941 3.707391 3.915988 2.183260 3.441029 7.106881 5.831692 8.069478 7.615759 9.321697 8.933222 9.711106 4.974229 3.594884 4.331710 0.000000 5.913950 2.560163 4.939136 6.394550 5.806632 7.097676 4.754250 3.453527 2.185358 3.916324 5.229459 1.094076 3.437822 2.167793 7.772526 6.746876 7.888947 8.895535 9.083964 9.967364 10.055554 4.021791 4.882227 2.515943 5.009858 0.000000 4.818467 2.791264 6.308786 6.053647 7.211186 6.988021 4.730679 3.439746 3.923045 2.171243 5.592404 3.455378 1.094159 2.192952 8.521526 7.415277 9.257068 9.094489 10.417409 10.273720 10.886651 2.589365 5.449301 5.018780 2.506062 4.349027 0.000000 1.002149 7.058784 3.676629 1.949333 4.493969 3.236449 1.995698 3.096858 4.392531 3.368095 2.308828 5.530441 4.761942 5.683393 5.628641 4.284528 6.788928 6.027266 8.054064 7.425689 8.333975 7.640650 2.745533 4.723886 2.846468 6.516616 5.303828 0.000000 7.186766 8.900603 3.757642 4.956503 2.471492 4.088488 6.184581 6.543007 6.294747 7.518407 4.778605 7.070496 8.190335 7.984248 2.174591 2.710722 1.093902 3.446177 2.185188 3.926249 3.447354 9.997822 6.474723 5.765367 7.965952 7.214092 9.058636 6.827311 0.000000 6.275918 9.859680 4.981036 3.765576 4.092514 2.470548 6.152521 6.861050 7.476926 7.292054 4.792517 8.398735 8.240426 8.750262 2.174745 2.709173 3.446212 1.093927 3.925418 2.184315 3.446644 10.506364 6.861727 7.451657 7.135220 9.045573 8.763469 5.422724 4.338728 0.000000 9.448622 10.894372 6.227396 7.017324 4.894987 5.880502 8.572064 8.898149 8.674212 9.733916 7.114074 9.309528 10.314333 10.112688 3.442885 4.678365 2.171755 3.926738 1.095111 3.444527 2.180576 11.890434 8.938917 8.209775 10.119393 9.390048 11.083521 8.957165 2.517977 5.020525 0.000000 8.773662 11.693165 7.035251 6.231084 5.884415 4.892882 8.548599 9.135008 9.568783 9.559694 7.123189 10.356952 10.354349 10.729404 3.443261 4.677428 3.927584 2.171682 3.444539 1.095095 2.180896 12.322455 9.223377 9.473164 9.477577 10.864082 10.843161 7.935751 5.021339 2.517203 4.349546 0.000000 10.094864 12.142397 7.513689 7.506640 6.181662 6.178591 9.532551 9.973758 10.059744 10.590445 8.033842 10.737656 11.244276 11.311176 3.926088 5.398420 3.440458 3.440081 2.180803 2.181216 1.095639 12.935194 10.072304 9.779600 10.749789 11.007454 11.856765 9.401022 4.353658 4.353141 2.511460 2.512155 0.000000 7.007151 2.133721 7.650777 7.771040 8.348239 8.458460 6.649610 5.195683 5.131551 4.232347 7.248047 4.098820 2.879363 2.778636 9.485789 8.614146 9.979049 10.086135 10.982423 11.079483 11.500462 1.107524 7.338626 6.131251 4.777675 4.524313 2.388412 7.418833 9.732736 9.925291 11.500318 11.664515 12.366040 0.000000 6.923528 2.133796 8.036939 8.231972 8.963140 9.139334 6.639518 5.188226 5.122901 4.225313 7.566430 4.092187 2.874823 2.775330 10.428343 9.372605 10.962634 11.119711 12.088400 12.230457 12.684751 1.107532 7.134061 6.123873 4.759748 4.516620 2.378783 7.536101 10.623468 10.907341 12.616369 12.857112 13.615542 1.809413 0.000000 8.164474 2.048340 8.575002 9.073752 9.342561 9.804748 7.647836 6.117975 5.716524 5.369705 8.347638 4.431033 3.962924 3.328741 10.712275 9.818415 11.048604 11.457565 12.065413 12.439610 12.726735 1.099851 8.142526 6.597154 6.070311 4.486547 3.683284 8.712046 10.656079 11.391816 12.468070 13.104339 13.584450 1.804845 1.804750 0.000000 C16H14N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,21,19,20,17,18,9,10,12,13,8,15,14,7,16,11,5,6,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s7;s8;s8;s3s4s7;s9;s10;s2s12s13;;s5s6s15;s15;s15;s17;s18;s19s20;s2;s7;s9;s10;s12;s13;s1;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5217923 0.1185730 0.1076955 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= 12880 NPrTT= 66934 LenC2= 10487 LenP2D= 33268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.01D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.896623792453 -985.165306719239 0.731317073215 -985.900235471062 -0.734928751823 -986.145598307902 -0.245362836841 -986.155647222901 -0.010048914999 -986.166754828108 -0.011107605208 -986.171320597302 -0.004565769193 -986.171700157677 -0.000379560375 -986.171735897448 -0.000035739771 -986.171759252539 -0.000023355091 -986.171766582068 -0.000007329530 -986.171770481534 -0.000003899466 -986.171492809630 0.000277671904 -986.171493189841 -0.000000380211 -986.171493406851 -0.000000217010 -986.171493747147 -0.000000340296 -986.171493797089 -0.000000049943 -986.171493802988 -0.000000005899 -986.171493803475 -0.000000000487 -986.171493803521 -0.000000000045 -986.171493803500 0.000000000020 -986.171493804 21 9.815342567963e+02 -5.484489800076e+03 1.923510634032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409002. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.96D+02 1.61D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.74D+02 2.40D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.57D-01 8.06D-02. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.56D-04 2.28D-03. 91 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.31D-08 3.30D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 8.97D-12 3.62D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.73D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.879 -22.835 183.570 -5.883 -19.563 173.355 528.480 -54.220 378.291 -26.392 -87.988 412.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2847.100S 2018-04-18T19:37:51.000+02:00 -18.79281 -18.76115 -14.08779 -14.08590 -14.08437 -14.08251 -10.01306 -10.00951 -9.97969 -9.96471 -9.95144 -9.94477 -9.93096 -9.92784 -9.92776 -9.92707 -9.92691 -9.91435 -9.90695 -9.90691 -9.90534 -9.90329 -1.02354 -0.96820 -0.94510 -0.93640 -0.84292 -0.79545 -0.77845 -0.72411 -0.71286 -0.69921 -0.69207 -0.68014 -0.66368 -0.63899 -0.60222 -0.57386 -0.56433 -0.55379 -0.53932 -0.52522 -0.49759 -0.48545 -0.48089 -0.45814 -0.44622 -0.43405 -0.42988 -0.41786 -0.41300 -0.40682 -0.40482 -0.39843 -0.39336 -0.37755 -0.36840 -0.35768 -0.35420 -0.34289 -0.33706 -0.33537 -0.32535 -0.32078 -0.31867 -0.31491 -0.30878 -0.29493 -0.28018 -0.27853 -0.27184 -0.24786 -0.24393 -0.22897 -0.22665 -0.20478 -0.19205 -0.15535 -0.12436 -0.05642 -0.05222 -0.03788 -0.02611 0.01019 0.04380 0.04436 0.08399 0.08788 0.09131 0.09363 0.09871 0.10142 0.11075 0.11542 0.12103 0.13146 0.13519 0.14403 0.14992 0.15559 0.16008 0.16233 0.16772 0.17335 0.18078 0.18343 0.19108 0.19633 0.20267 0.20639 0.21537 0.22777 0.22982 0.23357 0.24037 0.24820 0.25369 0.25993 0.26297 0.27419 0.28655 0.29220 0.29397 0.29798 0.29887 0.31042 0.31483 0.32172 0.32530 0.33542 0.33971 0.34540 0.34745 0.35384 0.36254 0.36512 0.36612 0.36946 0.37395 0.37507 0.38032 0.38747 0.39333 0.39892 0.40342 0.40581 0.40815 0.41937 0.42790 0.43668 0.43980 0.44262 0.45269 0.45830 0.46363 0.46689 0.48387 0.49308 0.50267 0.51044 0.51918 0.52303 0.54230 0.55092 0.56248 0.57257 0.58711 0.59826 0.60611 0.60795 0.61647 0.62636 0.62745 0.63741 0.64730 0.65483 0.66245 0.67268 0.70611 0.72210 0.73598 0.75259 0.77751 0.78661 0.79508 0.81935 0.84378 0.85064 0.86361 0.87818 0.88379 0.90528 0.92064 0.93250 0.95408 0.96043 0.97577 0.98475 0.98973 1.00907 1.01964 1.03873 1.04530 1.05217 1.05498 1.07266 1.10223 1.10878 1.11468 1.13068 1.16741 1.17778 1.20394 1.21958 1.26823 1.29021 1.29849 1.32105 1.35985 1.38095 1.46976 1.47209 1.52791 1.55258 1.72654 1.79364 22.25409 22.29104 22.45285 22.47651 22.51139 22.53618 22.55042 22.57745 22.57983 22.61005 22.65250 22.66286 22.67151 22.71753 22.75640 22.78601 31.35112 31.43441 31.53441 31.53932 41.53290 41.55915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N C 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 -0.455015 -0.266558 -0.047559 -0.146101 -0.086163 -0.094930 -0.265463 0.382755 -0.342876 -0.382165 0.054228 -0.354236 -0.347386 0.322317 0.280969 -0.013477 -0.332582 -0.332834 -0.220542 -0.220930 -0.218677 -0.538028 0.256848 0.257957 0.271824 0.251575 0.240568 0.384552 0.283020 0.281741 0.236368 0.236168 0.236428 0.220950 0.222173 0.245084 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 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.070464 -0.266558 -0.047559 -0.146101 -0.086163 -0.094930 -0.008616 0.382755 -0.084919 -0.110341 0.054228 -0.102662 -0.106818 0.322317 0.280969 -0.013477 -0.049563 -0.051094 0.015826 0.015238 0.017751 0.150178 0.00000 7.81140205e-01 -1.12445846e+00 -7.56127996e-01 3.32879062e+02 -2.28350553e+01 1.83569627e+02 -5.88293328e+00 -1.95625966e+01 1.73354868e+02 -13.6163 -3.2836 -0.0008 -0.0006 -0.0004 4.0516 12.4928 19.4379 32.6774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6998 18.6754 32.6604 49.0243 66.3153 89.0964 109.4499 137.1314 150.9694 164.2479 214.3450 230.5138 267.7130 281.5007 297.3070 308.1203 318.8383 376.4025 401.6531 412.0041 414.4397 432.3053 458.8485 489.3059 499.2917 540.4672 548.1174 590.3085 610.0523 628.2012 635.9340 644.0942 699.0686 704.7031 737.3648 744.3695 771.2828 800.8683 814.1729 823.2684 833.9636 851.7123 867.3405 944.7567 955.3789 959.3619 970.1865 976.3027 986.1770 988.6428 999.4810 1002.1976 1005.9520 1013.6354 1018.4214 1044.5479 1081.7250 1111.7361 1112.3071 1150.8249 1156.9570 1166.4720 1176.0818 1182.7089 1186.8742 1222.4524 1227.3067 1232.0410 1269.9068 1302.8518 1317.3796 1343.2733 1346.4009 1372.5601 1379.2008 1391.0175 1396.9565 1414.6556 1436.0720 1444.5447 1466.7532 1472.9602 1491.2270 1497.3863 1584.3024 1584.6667 1611.5358 1620.8100 2959.3043 2985.3971 3047.0494 3125.0257 3133.7674 3139.1800 3146.6650 3151.8722 3159.2828 3168.4683 3170.5411 3173.3303 3177.1355 3369.3942 5.0460 4.5580 4.5633 5.7599 6.3145 4.2423 5.8204 4.9144 5.4565 4.7974 5.1927 1.2206 4.2910 5.3677 9.0602 8.8981 5.0708 4.1953 2.8622 3.8833 4.1227 5.0829 3.4565 1.7972 3.5916 2.9688 5.3678 3.6171 6.8967 6.7912 11.1983 6.2733 1.8108 3.9830 5.3073 4.8273 2.5724 3.5743 2.6497 1.3332 5.1603 2.5679 1.2455 10.9732 1.3698 1.4341 1.3663 9.6859 7.8954 6.2946 4.0658 1.3820 3.7733 1.3388 3.9895 2.4702 1.6554 1.3106 1.2930 3.9491 1.3596 1.4633 1.0581 1.8663 1.1546 1.5926 3.6331 5.4570 1.3207 1.3143 1.6270 3.4091 3.7531 2.6294 4.7736 10.1594 2.0237 3.8913 1.1727 2.3759 1.0501 1.0806 2.7064 2.3681 7.1267 6.2074 5.9918 6.3835 1.0329 1.0832 1.1039 1.0994 1.0858 1.0891 1.0894 1.0872 1.0938 1.0955 1.0957 1.0957 1.1002 1.0653 0.0004 0.0009 0.0029 0.0082 0.0164 0.0198 0.0411 0.0544 0.0733 0.0763 0.1406 0.0382 0.1812 0.2506 0.4718 0.4977 0.3037 0.3502 0.2720 0.3884 0.4172 0.5597 0.4288 0.2535 0.5275 0.5109 0.9501 0.7426 1.5123 1.5790 2.6683 1.5334 0.5214 1.1654 1.7002 1.5759 0.9016 1.3507 1.0349 0.5324 2.1146 1.0975 0.5520 5.7706 0.7367 0.7776 0.7577 5.4395 4.5241 3.6249 2.3930 0.8178 2.2497 0.8105 2.4379 1.5880 1.1413 0.9544 0.9426 3.0815 1.0722 1.1731 0.8623 1.5381 0.9583 1.4023 3.2243 4.8804 1.2548 1.3144 1.6636 3.6242 4.0086 2.9186 5.3499 11.5821 2.3268 4.5882 1.4249 2.9210 1.3311 1.3814 3.5459 3.1284 10.5394 9.1841 9.1682 9.8803 5.3298 5.6881 6.0386 6.3255 6.2826 6.3233 6.3554 6.3637 6.4325 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