Gaussian 09 GINC-KIMIK2074 CBGUSER 000298321 EM64L-G09RevD.01 19-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 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,3,4,5,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:32O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22901.inp" -scrdir="/scratch/" chk=000298321.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 000298321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 6 3 4 22 5 18 19 6 20 21 8 9 7 10 11 12 23 13 24 15 25 16 26 14 27 14 28 29 17 30 17 31 32 1.2139 1.4999 1.4825 1.0308 1.5098 1.1146 1.1143 1.5265 1.1142 1.1175 1.402 1.4032 1.4942 1.4025 1.4051 1.3981 1.0887 1.3968 1.0901 1.3971 1.0896 1.3968 1.0945 1.3982 1.0885 1.3991 1.0884 1.0877 1.3996 1.089 1.3983 1.0892 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 8 1 1 4 6 6 10 5 5 12 5 5 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 22 22 5 18 19 18 19 19 6 20 21 20 21 21 8 9 9 4 7 7 10 11 11 12 23 23 13 24 24 15 25 25 16 26 26 14 27 27 14 28 28 13 29 29 17 30 30 17 31 31 16 32 32 112.3814 108.793 109.2492 109.0244 112.5805 108.196 110.7797 109.5107 106.6628 115.4306 109.3697 106.7114 109.845 109.2847 105.7187 120.1544 120.0803 119.7626 120.9455 121.4059 117.6453 122.7447 117.7033 119.5503 119.966 120.2323 119.801 120.0348 119.5318 120.4291 120.0447 120.7571 119.1973 120.3071 119.1346 120.5577 120.2152 119.7924 119.9921 120.1575 119.8748 119.9677 119.8617 120.0816 120.0565 120.1646 119.9064 119.929 119.8868 119.9647 120.1482 120.0443 119.9385 120.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 22 22 22 3 3 3 22 22 22 2 2 18 18 19 19 2 2 20 20 21 21 3 3 9 9 3 3 8 8 1 1 4 4 6 6 11 11 6 6 10 10 5 5 23 23 5 5 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 30 30 11 11 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 18 19 5 18 19 6 20 21 6 20 21 8 9 8 9 8 9 1 7 1 7 1 7 12 23 12 23 13 24 13 24 10 11 10 11 15 25 15 25 16 26 16 26 14 27 14 27 14 28 14 28 17 30 17 30 17 31 17 31 13 29 13 29 12 29 12 29 16 32 16 32 15 32 15 32 175.0522 51.6975 -65.9214 53.9382 -69.4165 172.9647 -70.6771 53.768 167.683 50.1749 174.62 -71.4649 -121.4388 59.1697 2.9817 -176.4097 120.3576 -59.0339 -2.9089 176.4342 -127.106 52.2371 117.3362 -63.3206 -178.8695 1.418 0.5239 -179.1886 179.0387 -1.7111 -0.3552 178.895 -166.54 12.9851 14.1201 -166.3548 179.8954 0.2603 0.3787 -179.2564 179.9025 -0.3757 -0.5567 179.1652 -0.2817 179.887 179.432 -0.3993 -0.0569 179.8911 -179.3004 0.6477 0.0191 -179.9145 179.6599 -0.2737 0.3346 -179.8552 -179.3833 0.4269 -0.1311 -179.9784 179.6998 -0.1475 0.3007 -179.852 -179.6473 0.2 -0.244 179.8845 179.6896 -0.1819 0.067 179.9383 -179.7429 0.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 7524 LenP2D= 24574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.36D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00416 0.00417 0.00452 0.00708 0.01485 0.01679 0.01969 0.02036 0.02066 0.02083 0.02087 0.02092 0.02098 0.02103 0.02104 0.02106 0.02109 0.02111 0.02113 0.02114 0.02119 0.02127 0.02138 0.03101 0.04820 0.04881 0.06387 0.06454 0.09954 0.10511 0.11888 0.13186 0.13915 0.15777 0.15929 0.15985 0.16000 0.16000 0.16000 0.16001 0.16006 0.16012 0.16022 0.21724 0.21984 0.21998 0.22000 0.22041 0.22198 0.23008 0.23621 0.23821 0.24086 0.24676 0.25148 0.25906 0.29429 0.31616 0.31819 0.31869 0.32145 0.32250 0.32837 0.33439 0.34309 0.34803 0.34822 0.34863 0.34909 0.34931 0.34969 0.34995 0.35018 0.35092 0.36556 0.41524 0.41656 0.41694 0.41763 0.42652 0.45112 0.45180 0.45492 0.45711 0.45738 0.45872 0.46095 0.49355 0.77869 RFO step: Lambda=-1.62295511D-07. 1 2 3 0.00123432 0.00000129 0.00000000 0.00000047 0.00000018 0.00000018 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 D73 D74 D75 D76 2.39283 2.80314 2.76447 1.94472 2.88293 2.10361 2.09886 2.93342 2.09376 2.09804 2.67787 2.68029 2.83869 2.68761 2.68781 2.67242 2.07377 2.66915 2.06983 2.66716 2.06933 2.66135 2.06978 2.67186 2.07136 2.67461 2.07182 2.07128 2.67304 2.07004 2.67677 2.07007 2.07075 2.01519 1.93315 1.94790 1.95043 1.97123 1.86342 1.90698 1.90561 1.86274 2.01300 1.89851 1.91092 1.90747 1.87384 1.85356 2.10027 2.10780 2.07486 2.08867 2.11342 2.08083 2.13601 2.06796 2.07921 2.10666 2.08534 2.09118 2.10368 2.06603 2.11340 2.09965 2.10445 2.07908 2.10344 2.05977 2.11997 2.09572 2.09227 2.09517 2.09899 2.09180 2.09240 2.08640 2.09793 2.09884 2.09615 2.09362 2.09342 2.09402 2.09524 2.09393 2.09389 2.09386 2.09544 -2.96972 1.15481 -0.88718 1.07814 -1.08051 -3.12250 -1.26313 0.88646 2.90498 0.96484 3.11443 -1.15024 -2.49447 0.67162 -0.30000 2.86608 1.73129 -1.38581 -0.11953 3.04618 -2.26437 0.90134 2.01550 -1.10197 -3.10517 0.04121 0.01239 -3.12442 3.10898 -0.04591 -0.00848 3.11982 -3.10995 0.02750 0.00717 -3.13856 3.13787 -0.00072 0.00044 -3.13814 -3.14028 0.00118 -0.00269 3.13876 -0.00733 -3.14084 3.12947 -0.00405 -0.00050 3.14126 -3.12843 0.01332 0.00182 -3.13997 3.14045 -0.00134 0.00267 -3.13976 -3.13878 0.00197 -0.00182 -3.13737 3.13168 -0.00388 0.00570 3.14125 -3.13606 -0.00051 -0.00187 3.14023 3.13993 -0.00115 -0.00037 3.14071 -3.14113 -0.00005 0.00019 0.00007 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00012 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00002 0.00010 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00004 0.00002 0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00009 -0.00034 -0.00003 -0.00004 -0.00008 0.00000 -0.00002 0.00002 -0.00004 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00017 -0.00018 -0.00009 -0.00014 -0.00002 0.00005 -0.00010 0.00014 0.00008 -0.00011 0.00008 0.00017 -0.00021 0.00000 0.00008 0.00002 0.00001 -0.00003 -0.00013 -0.00009 0.00022 -0.00021 0.00015 0.00007 0.00002 -0.00004 0.00002 0.00002 0.00007 -0.00009 -0.00005 0.00001 0.00004 -0.00004 -0.00008 0.00012 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00062 -0.00037 -0.00049 -0.00018 0.00007 -0.00005 -0.00075 -0.00104 -0.00080 -0.00124 -0.00153 -0.00129 0.00025 0.00012 0.00006 -0.00008 0.00018 0.00005 -0.00090 -0.00106 -0.00076 -0.00093 -0.00075 -0.00091 -0.00020 -0.00026 -0.00006 -0.00012 0.00013 0.00010 -0.00001 -0.00004 0.00059 0.00080 0.00076 0.00096 0.00010 0.00005 -0.00011 -0.00016 -0.00017 -0.00026 0.00003 -0.00007 0.00005 0.00007 0.00011 0.00013 0.00008 -0.00005 0.00011 -0.00002 0.00010 0.00014 0.00015 0.00020 0.00005 0.00010 0.00015 0.00020 0.00002 0.00011 0.00000 0.00008 -0.00009 -0.00017 0.00004 -0.00004 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 0.00011 0.00022 0.00006 0.00008 -0.00002 0.00004 0.00003 0.00010 -0.00002 -0.00002 0.00001 0.00000 -0.00017 0.00007 0.00002 -0.00002 -0.00002 0.00004 -0.00006 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00024 -0.00011 -0.00025 0.00004 0.00006 0.00002 0.00002 -0.00014 -0.00002 -0.00005 0.00002 -0.00025 0.00038 -0.00002 -0.00008 -0.00001 -0.00003 0.00003 -0.00035 -0.00001 0.00037 -0.00002 0.00009 -0.00007 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00006 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00005 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00061 0.00051 0.00048 0.00126 0.00116 0.00113 -0.00029 0.00019 -0.00003 -0.00087 -0.00040 -0.00062 -0.00099 -0.00049 -0.00087 -0.00037 -0.00096 -0.00046 0.00037 0.00022 0.00008 -0.00006 -0.00001 -0.00015 0.00053 0.00052 0.00003 0.00003 -0.00045 -0.00042 0.00005 0.00008 0.00065 0.00029 0.00079 0.00043 -0.00028 -0.00005 0.00008 0.00032 0.00017 0.00024 -0.00018 -0.00011 -0.00007 -0.00003 -0.00006 -0.00003 -0.00010 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0.00109 0.00123 0.00108 -0.00104 -0.00085 -0.00083 -0.00211 -0.00193 -0.00190 -0.00074 -0.00038 -0.00081 -0.00045 -0.00077 -0.00041 -0.00053 -0.00084 -0.00068 -0.00098 -0.00076 -0.00106 0.00033 0.00027 -0.00003 -0.00009 -0.00031 -0.00032 0.00004 0.00004 0.00125 0.00109 0.00155 0.00139 -0.00018 0.00000 -0.00002 0.00016 0.00001 -0.00002 -0.00015 -0.00018 -0.00002 0.00004 0.00004 0.00010 -0.00002 0.00013 -0.00002 0.00013 0.00017 0.00016 -0.00001 -0.00002 0.00017 0.00017 0.00020 0.00020 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00017 -0.00017 -0.00015 -0.00011 -0.00014 -0.00010 -0.00002 -0.00006 -0.00002 -0.00006 2.39323 2.80340 2.76455 1.94482 2.88288 2.10367 2.09887 2.93350 2.09375 2.09804 2.67788 2.68021 2.83818 2.68764 2.68780 2.67232 2.07375 2.66917 2.06979 2.66712 2.06929 2.66128 2.06977 2.67186 2.07134 2.67453 2.07179 2.07126 2.67300 2.07002 2.67672 2.07005 2.07074 2.01479 1.93286 1.94756 1.95033 1.97127 1.86350 1.90691 1.90562 1.86281 2.01284 1.89861 1.91084 1.90763 1.87381 1.85357 2.10027 2.10779 2.07486 2.08819 2.11332 2.08142 2.13577 2.06819 2.07921 2.10666 2.08530 2.09121 2.10368 2.06611 2.11332 2.09967 2.10440 2.07912 2.10341 2.05966 2.12011 2.09573 2.09229 2.09514 2.09899 2.09174 2.09245 2.08639 2.09789 2.09889 2.09612 2.09368 2.09339 2.09405 2.09525 2.09389 2.09391 2.09385 2.09542 -2.96973 1.15495 -0.88719 1.07923 -1.07928 -3.12142 -1.26417 0.88561 2.90415 0.96272 3.11250 -1.15215 -2.49521 0.67124 -0.30082 2.86563 1.73051 -1.38623 -0.12007 3.04534 -2.26505 0.90036 2.01474 -1.10304 -3.10484 0.04148 0.01236 -3.12450 3.10866 -0.04623 -0.00843 3.11986 -3.10870 0.02859 0.00872 -3.13717 3.13769 -0.00072 0.00042 -3.13798 -3.14028 0.00115 -0.00284 3.13858 -0.00734 -3.14080 3.12951 -0.00395 -0.00052 3.14139 -3.12845 0.01346 0.00199 -3.13981 3.14045 -0.00136 0.00284 -3.13959 -3.13858 0.00217 -0.00177 -3.13733 3.13167 -0.00389 0.00567 3.14123 -3.13623 -0.00068 -0.00202 3.14012 3.13979 -0.00126 -0.00040 3.14065 -3.14115 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000024 0.007543 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.347380e-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 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 6 3 4 22 5 18 19 6 20 21 8 9 7 10 11 12 23 13 24 15 25 16 26 14 27 14 28 29 17 30 17 31 32 1.2662 1.4834 1.4629 1.0291 1.5256 1.1132 1.1107 1.5523 1.108 1.1102 1.4171 1.4184 1.5022 1.4222 1.4223 1.4142 1.0974 1.4125 1.0953 1.4114 1.095 1.4083 1.0953 1.4139 1.0961 1.4153 1.0964 1.0961 1.4145 1.0954 1.4165 1.0954 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 8 1 1 4 6 6 10 5 5 12 5 5 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 22 22 5 18 19 18 19 19 6 20 21 20 21 21 8 9 9 4 7 7 10 11 11 12 23 23 13 24 24 15 25 25 16 26 26 14 27 27 14 28 28 13 29 29 17 30 30 17 31 31 16 32 32 115.462 110.7616 111.6067 111.7513 112.9433 106.7663 109.2619 109.1837 106.7274 115.3363 108.7766 109.4875 109.2897 107.3632 106.2014 120.3364 120.7683 118.8807 119.6722 121.0901 119.223 122.3842 118.4852 119.1302 120.7026 119.4809 119.8159 120.5322 118.3746 121.0887 120.3013 120.5762 119.1223 120.5185 118.0161 121.4654 120.076 119.8781 120.0442 120.263 119.8514 119.8856 119.5418 120.2025 120.2548 120.1005 119.9556 119.9439 119.9784 120.0481 119.9735 119.9709 119.9693 120.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 22 22 22 3 3 3 22 22 22 2 2 18 18 19 19 2 2 20 20 21 21 3 3 9 9 3 3 8 8 1 1 4 4 6 6 11 11 6 6 10 10 5 5 23 23 5 5 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 30 30 11 11 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 5 18 19 5 18 19 6 20 21 6 20 21 8 9 8 9 8 9 1 7 1 7 1 7 12 23 12 23 13 24 13 24 10 11 10 11 15 25 15 25 16 26 16 26 14 27 14 27 14 28 14 28 17 30 17 30 17 31 17 31 13 29 13 29 12 29 12 29 16 32 16 32 15 32 15 -170.1526 66.1657 -50.8318 61.7731 -61.9086 -178.9061 -72.372 50.7904 166.443 55.281 178.4435 -65.904 -142.9223 38.4809 -17.1889 164.2143 99.1954 -79.4013 -6.8488 174.5333 -129.739 51.6431 115.4796 -63.1383 -177.9131 2.3611 0.7099 -179.0159 178.1312 -2.6305 -0.4857 178.7526 -178.1868 1.5759 0.4109 -179.8264 179.7866 -0.0411 0.0254 -179.8023 -179.9249 0.0673 -0.1544 179.8379 -0.4197 -179.9567 179.3052 -0.2318 -0.0285 179.9809 -179.246 0.7634 0.1045 -179.9073 179.9347 -0.0771 0.1528 -179.8952 -179.8391 0.1129 -0.104 -179.7582 179.4322 -0.222 0.3264 179.9804 -179.683 -0.029 -0.107 179.9221 179.9048 -0.0661 -0.0214 179.9494 -179.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,3,4,5,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:32O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803817 0.000000 3.119723 1.499922 0.000000 2.389420 1.482532 2.478122 0.000000 4.179121 2.450634 1.509792 3.788310 0.000000 1.213880 2.543944 3.146150 1.526484 4.453815 0.000000 2.365713 3.904024 4.483457 2.584487 5.876107 1.494235 0.000000 4.491892 3.546826 2.524256 4.782348 1.402044 5.085461 6.506013 0.000000 5.298944 3.003555 2.524342 4.424760 1.403243 5.402217 6.803645 2.426538 0.000000 3.628666 4.458302 5.220463 2.982331 6.654127 2.542953 1.402452 7.481586 7.386379 0.000000 2.799566 5.011029 5.360504 3.847166 6.692377 2.481758 1.405088 7.085398 7.775322 2.425874 0.000000 5.785147 4.704459 3.808634 6.045994 2.424572 6.416830 7.861484 1.398089 2.796981 8.822930 8.437857 0.000000 6.428759 4.309092 3.808232 5.766400 2.425319 6.668406 8.107310 2.798374 1.396780 8.740888 9.022070 2.420807 0.000000 6.638386 5.015391 4.311707 6.463556 2.802025 7.106961 8.575435 2.424240 2.423226 9.386238 9.318059 1.398155 1.399103 0.000000 4.783707 5.850744 6.546161 4.373794 8.003188 3.814626 2.425067 8.788489 8.759970 1.397143 2.794980 10.147796 10.121549 10.753086 0.000000 4.192540 6.282698 6.658487 5.004446 8.035136 3.776356 2.430242 8.454221 9.090136 2.801687 1.396785 9.815236 10.365185 10.693732 2.423531 0.000000 5.009949 6.635548 7.168788 5.215856 8.613624 4.295801 2.802585 9.219153 9.527368 2.424034 2.419194 10.593986 10.861051 11.347274 1.399574 1.398255 0.000000 2.528052 2.185424 1.114627 2.720602 2.171621 2.813394 4.083593 2.615724 3.448313 5.045261 4.710888 4.011001 4.595759 4.821202 6.290872 6.026488 6.708771 0.000000 3.860866 2.129642 1.114337 2.763224 2.155229 3.621299 4.741458 3.247881 2.819378 5.276840 5.675130 4.435649 4.133201 4.791982 6.537874 6.862796 7.236128 1.787859 0.000000 3.145539 2.129591 2.679005 1.114235 4.100452 2.174046 2.810923 5.182348 4.671365 2.923796 4.068511 6.466242 6.064371 6.841490 4.212565 5.074350 5.132174 2.949267 2.496192 0.000000 3.090969 2.097480 3.407364 1.117477 4.545477 2.169248 2.883240 5.603342 4.947057 2.891014 4.240844 6.774197 6.241605 7.050500 4.242327 5.256857 5.257076 3.781635 3.675382 1.779024 0.000000 2.619997 1.030777 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1.417069 5.503474 6.895092 0.000000 5.402536 2.932486 2.559882 4.308081 1.418350 5.414235 6.800634 2.441580 0.000000 3.706075 4.478423 5.200604 3.025672 6.681911 2.562760 1.422220 7.698655 7.274212 0.000000 2.839414 5.060002 5.529974 3.926752 6.978609 2.513474 1.422329 7.654864 7.889550 2.452585 0.000000 6.392452 4.886690 3.857243 6.240969 2.460571 6.850197 8.269122 1.414184 2.824332 9.046842 9.040796 0.000000 6.656872 4.309291 3.858941 5.709175 2.458098 6.775452 8.187619 2.820459 1.412454 8.685712 9.237644 2.444508 0.000000 7.088732 5.126302 4.371476 6.547881 2.846300 7.403522 8.844093 2.450117 2.452184 9.488185 9.757507 1.413885 1.415344 0.000000 4.870641 5.889134 6.561469 4.436973 8.058627 3.850050 2.457711 9.035234 8.670499 1.411402 2.826824 10.400585 10.082774 10.876288 0.000000 4.247424 6.340570 6.822866 5.092567 8.303531 3.816250 2.457806 8.995058 9.190151 2.829981 1.408324 10.392358 10.559151 11.109078 2.451354 0.000000 5.088959 6.691439 7.268184 5.299957 8.781762 4.339959 2.838387 9.617139 9.538239 2.448551 2.446092 11.013127 10.941816 11.620069 1.414511 1.416484 0.000000 2.676412 2.174141 1.113181 2.860824 2.164956 3.000963 4.308395 2.636078 3.451134 5.196719 5.048731 4.044080 4.614899 4.856047 6.489441 6.368977 6.993900 0.000000 3.787371 2.093908 1.110671 2.649342 2.162073 3.488889 4.593874 3.130322 2.993242 5.011792 5.659846 4.370484 4.271861 4.834471 6.310135 6.833375 7.114828 1.784507 0.000000 3.202010 2.100259 2.675042 1.107973 4.044381 2.184846 2.853454 5.214323 4.519726 2.872130 4.204432 6.473877 5.925982 6.777837 4.214228 5.212177 5.217809 3.125503 2.351041 0.000000 3.104619 2.110997 3.423478 1.110233 4.575591 2.161220 2.904278 5.828231 4.787533 2.997347 4.228280 6.989726 6.144588 7.128524 4.340449 5.265156 5.312287 3.896054 3.599656 1.773882 0.000000 2.683800 1.029100 2.083659 2.075530 2.732940 2.763214 4.213353 3.803268 3.124711 4.946577 5.196378 4.872814 4.358751 5.105054 6.337700 6.532757 7.021153 2.501157 2.967457 2.975864 2.467206 0.000000 4.766216 4.042202 2.751894 5.115951 2.177836 5.338644 6.652656 1.097393 3.436372 7.569710 7.244394 2.178866 3.917800 3.442904 8.841735 8.561996 9.285076 2.381077 3.293895 5.332587 6.065493 4.119442 0.000000 5.356929 2.616249 2.741870 3.844920 2.165179 5.152055 6.456272 3.426537 1.095308 6.762704 7.657517 3.919437 2.189162 3.451168 8.147376 8.901603 9.118983 3.786626 3.040314 4.031663 4.121882 2.913749 4.330398 0.000000 4.060312 4.085151 4.894134 2.654337 6.304019 2.802799 2.192317 7.445151 6.723390 1.095040 3.451482 8.734895 8.125590 9.037744 2.166915 3.924931 3.434575 5.120746 4.604486 2.301123 2.469399 4.676392 7.459367 6.102071 0.000000 2.477659 5.106277 5.452509 4.221944 6.804977 2.676668 2.164754 7.318800 7.814107 3.434118 1.095279 8.678187 9.097097 9.487346 3.921794 2.189370 3.448938 4.804247 5.745102 4.659101 4.642839 5.087749 6.817344 7.711575 4.344022 0.000000 7.043358 5.836774 4.730540 7.149136 3.450582 7.614697 9.009941 2.178484 3.920425 9.863851 9.669075 1.096119 3.439693 2.180001 11.188745 11.014403 11.715028 4.725971 5.226609 7.382987 7.947670 5.780717 2.505866 5.015468 9.623134 9.220888 0.000000 7.469805 4.965606 4.735176 6.312605 3.449009 7.498229 8.879915 3.916807 2.176838 9.271728 9.997923 3.438624 1.096359 2.179806 10.661924 11.296385 11.598821 5.581182 5.080939 6.516103 6.593311 5.001565 5.014133 2.523811 8.624702 9.916490 4.346919 0.000000 8.142516 6.191002 5.467513 7.620923 3.942375 8.485316 9.932896 3.444377 3.445890 10.574484 10.836909 2.181663 2.183538 1.096075 11.964895 12.194459 12.713978 5.931179 5.907157 7.851825 8.163337 6.126961 4.349124 4.360165 10.106973 10.543193 2.514069 2.513883 0.000000 5.839632 6.520988 7.226016 5.065294 8.693196 4.735868 3.449648 9.741834 9.194007 2.176234 3.922238 11.079885 10.598942 11.471287 1.095418 3.443720 2.178907 7.271905 6.867732 4.702281 4.850341 7.041923 9.616162 8.585914 2.491316 5.017197 11.908856 11.106005 12.549195 0.000000 4.901417 7.233187 7.643368 6.061447 9.092860 4.687278 3.449898 9.675627 10.049639 3.925415 2.174473 11.066175 11.392219 11.860448 3.443625 1.095436 2.181016 7.080410 7.704705 6.228780 6.267811 7.351623 9.156030 9.824970 5.020350 2.528597 11.616947 12.167968 12.935297 4.348177 0.000000 6.161186 7.773457 8.339579 6.368845 9.857432 5.435699 3.934182 10.684153 10.609107 3.440632 3.438835 12.084072 12.015407 12.699018 2.179491 2.182241 1.095795 8.058703 8.143885 6.236968 6.337778 8.110813 10.330553 10.172157 4.336129 4.358126 12.774802 12.662303 13.793763 2.508680 2.512651 0.000000 1.8317799 0.1507759 0.1435827 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= 189 190 190 190 190 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 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= 7452 LenP2D= 24293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.00D-03 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.325731844225 -709.419861484965 -0.094129640740 -709.516921509761 -0.097060024796 -708.922342015976 0.594579493785 -709.537965920270 -0.615623904294 -709.597753489547 -0.059787569277 -709.598760923816 -0.001007434269 -709.598938996376 -0.000178072560 -709.598943056772 -0.000004060395 -709.598958494289 -0.000015437518 -709.598958383417 0.000000110872 -709.598958836632 -0.000000453215 -709.598958910166 -0.000000073534 -709.598958919801 -0.000000009635 -709.598958920434 -0.000000000633 -709.598958920501 -0.000000000067 -709.598958920490 0.000000000011 -709.598958920 17 7.066350037665e+02 -3.746315834033e+03 1.282471407409e+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. 1.16371879e+00 -5.80220125e-01 1.25976177e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032407120 0.064513843 0.023874317 0.008752099 -0.003150283 0.010227785 0.003637078 -0.003570509 -0.001685055 -0.010837817 -0.012257610 -0.015662370 0.011225875 -0.002087659 0.006222135 0.029357085 -0.055467303 -0.019893049 -0.007519730 0.004168838 0.000485506 0.002708551 0.002651147 0.003104591 0.001902685 -0.005992505 -0.004802498 -0.002648874 -0.008095751 -0.005777016 -0.000811599 0.009525352 0.006822539 -0.004859148 0.008545310 0.005419486 -0.005148600 -0.005400789 -0.006752258 -0.009624965 0.003213201 -0.000277622 0.004601371 -0.007653370 -0.005254733 0.001950002 0.007695552 0.006800972 0.011495030 -0.003073825 0.000636055 -0.002434976 0.000492396 -0.001582516 0.001710282 0.001952154 -0.003319094 -0.001177426 0.003787615 -0.001509016 0.001678547 0.000703397 0.004986065 -0.001735574 0.001047556 -0.001103126 0.004005247 0.001767606 0.002954390 0.002295408 -0.002491959 -0.001482619 -0.001783474 -0.002192799 -0.002069203 -0.001627405 -0.000161481 -0.000489073 -0.002193217 0.004020533 0.002641813 -0.003362216 -0.002645666 -0.003158281 -0.005520641 0.001568727 -0.000432399 0.002223813 -0.003080992 -0.002180458 0.002254254 0.002350160 0.002731825 0.003895454 -0.000680885 0.000522909 0.064513843 0.011360240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.607998110757 -709.608053932453 -0.000055821696 -709.608051548362 0.000002384091 -709.608133050041 -0.000081501679 -709.608132870506 0.000000179536 -709.608133230972 -0.000000360466 -709.608133257620 -0.000000026649 -709.608133283913 -0.000000026293 -709.608133285065 -0.000000001152 -709.608133285141 -0.000000000076 -709.608133285123 0.000000000018 -709.608133285 11 7.059148273058e+02 -3.715454124597e+03 1.267498786813e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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0.02668 0.21078 0.12102 1.17442 0.81414 0.75524 0.51896 0.91730 0.80506 0.88012 0.01264 0.18981 0.15569 1.17442 0.81418 0.75533 0.52802 0.93218 0.80427 0.86520 0.14901 0.16467 0.05711 1.17441 0.81412 0.75480 0.52880 0.90796 0.91260 0.78598 0.01226 0.14933 0.20132 1.17442 0.81415 0.75586 0.52862 0.91854 0.90040 0.78659 0.04686 0.07473 0.22467 1.17445 0.81414 0.75998 0.52966 0.93369 0.88908 0.76876 0.15029 0.01128 0.18941 0.51262 0.25572 0.51298 0.27347 0.50983 0.26167 0.50899 0.23594 0.50104 0.22403 0.51614 0.25046 0.51234 0.22000 0.51805 0.23682 0.50959 0.21274 0.51643 0.26042 0.51649 0.26143 0.51623 0.25853 0.51532 0.25231 0.51506 0.25010 0.51516 0.24992 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.224766 -0.296701 -0.498563 -0.519721 0.432705 0.097451 0.295468 -0.440521 -0.381012 -0.343515 -0.344257 -0.221821 -0.223390 -0.244394 -0.241573 -0.224839 -0.220732 0.231667 0.213551 0.228493 0.255066 0.274934 0.233396 0.267659 0.245132 0.277673 0.223150 0.222075 0.225242 0.232371 0.234842 0.234928 0.00000 1.18836321e+00 -7.56499340e-01 -2.38790516e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0205 -1.9228 -0.0607 3.5811 -80.9887 -99.7065 -98.3841 -5.9222 1.0714 4.5535 12.0377 -6.6801 -5.3576 -5.9222 1.0714 4.5535 85.9811 11.9638 -12.3944 28.0408 7.9656 12.0851 -8.7453 14.5778 -4.2700 -1.7177 -7743.1457 -544.0224 -436.8207 12.9062 125.4327 136.4463 -95.9494 -73.8199 -97.5240 -1544.1615 -1577.0980 -155.0399 110.8428 -31.6046 59.4173 0 -709.6081333 5.939E-9 4.988E-5 8.949726,-4.9664579,-3.9832682,-4.4029981,0.7965709,3.3854032 C01 [X(C15H15N1O1)] 1.1883632 -0.7564993 -0.0238791 @ -0.000089755 0.000164394 0.000048874 -0.000029734 -0.000019067 -0.000099252 -0.000023288 -0.000024858 0.000056171 -0.000034770 0.000010400 0.000062874 0.000001966 0.000013960 -0.000019556 0.000263528 -0.000253439 -0.000096348 -0.000115648 0.000106509 0.000039492 -0.000021374 0.000007660 0.000003398 0.000035134 -0.000002749 0.000005875 0.000009868 -0.000022495 0.000003462 0.000044291 -0.000009055 0.000010019 0.000023412 -0.000007622 0.000003006 -0.000017048 0.000017129 0.000006431 0.000006523 -0.000009651 -0.000018016 -0.000004765 0.000001613 -0.000002629 -0.000017286 -0.000014304 -0.000006954 -0.000014210 0.000003242 0.000002293 -0.000004855 0.000013123 0.000008372 -0.000006439 -0.000008266 0.000014393 -0.000008655 -0.000010964 -0.000011729 -0.000004284 -0.000001231 -0.000003685 0.000016469 0.000035763 -0.000000917 -0.000004605 -0.000002165 -0.000012423 -0.000013357 0.000008307 0.000000421 0.000003392 0.000010821 0.000005660 -0.000008244 -0.000005667 -0.000004128 0.000002894 -0.000001384 -0.000012483 0.000008860 -0.000002828 0.000005189 0.000009155 0.000004635 -0.000001067 0.000001638 0.000006081 0.000007283 -0.000002439 -0.000007804 0.000000311 -0.000006374 -0.000000089 0.000005663 210.1665999999999 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,3,4,5,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:32O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000298321 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,3,4,5,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:32O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23583.inp" -scrdir="/scratch/" chk=000298321-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 000298321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000059 0.051239 0.016787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.396086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.4323850670 200 468 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,3,4,5,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:32O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.817600 0.000000 3.208324 1.483356 0.000000 2.441109 1.462891 2.491226 0.000000 4.448294 2.490979 1.525584 3.822285 0.000000 1.266229 2.548178 3.204459 1.552297 4.625373 0.000000 2.413355 3.923738 4.546670 2.634954 6.028697 1.502172 0.000000 5.068843 3.724571 2.553291 4.987292 1.417068 5.503474 6.895092 0.000000 5.402535 2.932486 2.559882 4.308080 1.418350 5.414235 6.800634 2.441580 0.000000 3.706074 4.478422 5.200603 3.025672 6.681911 2.562759 1.422220 7.698654 7.274212 0.000000 2.839414 5.060002 5.529974 3.926753 6.978610 2.513474 1.422329 7.654864 7.889550 2.452585 0.000000 6.392452 4.886690 3.857243 6.240968 2.460571 6.850197 8.269121 1.414184 2.824332 9.046841 9.040796 0.000000 6.656872 4.309292 3.858941 5.709175 2.458098 6.775453 8.187619 2.820459 1.412455 8.685712 9.237645 2.444508 0.000000 7.088732 5.126302 4.371477 6.547880 2.846299 7.403523 8.844093 2.450117 2.452184 9.488185 9.757508 1.413886 1.415343 0.000000 4.870641 5.889134 6.561470 4.436974 8.058627 3.850051 2.457712 9.035234 8.670499 1.411402 2.826824 10.400586 10.082774 10.876288 0.000000 4.247424 6.340570 6.822865 5.092567 8.303531 3.816250 2.457806 8.995057 9.190151 2.829980 1.408324 10.392358 10.559151 11.109078 2.451354 0.000000 5.088959 6.691438 7.268183 5.299957 8.781762 4.339958 2.838387 9.617139 9.538238 2.448551 2.446092 11.013126 10.941816 11.620068 1.414511 1.416484 0.000000 2.676412 2.174142 1.113181 2.860823 2.164957 3.000963 4.308395 2.636078 3.451134 5.196719 5.048731 4.044080 4.614899 4.856047 6.489441 6.368977 6.993900 0.000000 3.787371 2.093908 1.110671 2.649342 2.162073 3.488890 4.593874 3.130322 2.993241 5.011793 5.659847 4.370483 4.271861 4.834471 6.310136 6.833375 7.114827 1.784507 0.000000 3.202009 2.100259 2.675041 1.107973 4.044381 2.184846 2.853454 5.214322 4.519726 2.872130 4.204432 6.473877 5.925982 6.777837 4.214229 5.212178 5.217809 3.125502 2.351041 0.000000 3.104619 2.110997 3.423478 1.110233 4.575592 2.161220 2.904278 5.828231 4.787533 2.997347 4.228280 6.989726 6.144588 7.128524 4.340449 5.265156 5.312286 3.896054 3.599655 1.773881 0.000000 2.683800 1.029100 2.083659 2.075530 2.732940 2.763214 4.213353 3.803268 3.124711 4.946577 5.196378 4.872814 4.358751 5.105054 6.337700 6.532757 7.021152 2.501157 2.967456 2.975864 2.467206 0.000000 4.766217 4.042203 2.751894 5.115951 2.177837 5.338645 6.652657 1.097393 3.436373 7.569710 7.244395 2.178865 3.917800 3.442904 8.841736 8.561996 9.285076 2.381077 3.293895 5.332588 6.065494 4.119443 0.000000 5.356930 2.616249 2.741870 3.844920 2.165179 5.152056 6.456272 3.426537 1.095307 6.762705 7.657517 3.919437 2.189162 3.451168 8.147377 8.901604 9.118983 3.786627 3.040314 4.031663 4.121882 2.913749 4.330399 0.000000 4.060312 4.085150 4.894134 2.654337 6.304019 2.802799 2.192318 7.445151 6.723389 1.095041 3.451482 8.734895 8.125590 9.037744 2.166916 3.924931 3.434575 5.120746 4.604486 2.301124 2.469399 4.676392 7.459367 6.102072 0.000000 2.477659 5.106277 5.452509 4.221944 6.804978 2.676668 2.164754 7.318801 7.814107 3.434118 1.095279 8.678187 9.097097 9.487347 3.921794 2.189370 3.448937 4.804247 5.745102 4.659101 4.642839 5.087749 6.817345 7.711575 4.344022 0.000000 7.043357 5.836775 4.730540 7.149135 3.450581 7.614697 9.009940 2.178484 3.920426 9.863851 9.669075 1.096119 3.439693 2.180001 11.188745 11.014403 11.715027 4.725971 5.226609 7.382986 7.947670 5.780717 2.505865 5.015468 9.623133 9.220888 0.000000 7.469805 4.965606 4.735176 6.312605 3.449009 7.498229 8.879915 3.916807 2.176838 9.271728 9.997924 3.438624 1.096359 2.179806 10.661924 11.296385 11.598821 5.581182 5.080939 6.516102 6.593312 5.001565 5.014133 2.523811 8.624702 9.916490 4.346920 0.000000 8.142516 6.191003 5.467513 7.620923 3.942375 8.485317 9.932896 3.444378 3.445891 10.574484 10.836910 2.181664 2.183538 1.096076 11.964896 12.194460 12.713978 5.931179 5.907157 7.851825 8.163338 6.126962 4.349124 4.360166 10.106973 10.543194 2.514069 2.513883 0.000000 5.839632 6.520988 7.226016 5.065294 8.693197 4.735868 3.449648 9.741834 9.194007 2.176234 3.922238 11.079885 10.598942 11.471287 1.095417 3.443720 2.178906 7.271905 6.867732 4.702282 4.850341 7.041923 9.616163 8.585914 2.491316 5.017197 11.908855 11.106005 12.549195 0.000000 4.901418 7.233187 7.643368 6.061448 9.092860 4.687278 3.449898 9.675627 10.049639 3.925415 2.174472 11.066175 11.392220 11.860448 3.443625 1.095436 2.181016 7.080411 7.704706 6.228781 6.267811 7.351623 9.156030 9.824971 5.020351 2.528597 11.616947 12.167968 12.935297 4.348177 0.000000 6.161185 7.773456 8.339578 6.368845 9.857432 5.435698 3.934181 10.684152 10.609106 3.440631 3.438834 12.084071 12.015407 12.699017 2.179490 2.182241 1.095795 8.058703 8.143885 6.236968 6.337777 8.110812 10.330553 10.172157 4.336128 4.358126 12.774801 12.662303 13.793763 2.508679 2.512652 0.000000 C15H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:14,17,12,13,15,16,8,9,10,11,3,4,5,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1/rA:32O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s3;s4;s4;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8317799 0.1507759 0.1435827 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= 7452 LenP2D= 24293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.00D-03 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.342910003687 -709.429911025070 -0.087001021383 -709.500004709127 -0.070093684057 -709.023424046373 0.476580662755 -709.569071832715 -0.545647786342 -709.607697324292 -0.038625491577 -709.608020444351 -0.000323120059 -709.608093210794 -0.000072766443 -709.608108116235 -0.000014905441 -709.608120352528 -0.000012236293 -709.608119544366 0.000000808162 -709.608120631036 -0.000001086669 -709.608120618284 0.000000012751 -709.608120641990 -0.000000023706 -709.608120642981 -0.000000000991 -709.608120643057 -0.000000000075 -709.608120643060 -0.000000000003 -709.608120643 17 7.059149178492e+02 -3.715454433316e+03 1.267499009757e+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=206084803. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 4.55D+02 1.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.23D+02 1.69D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 3.71D-01 7.00D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 8.89D-05 1.07D-03. 68 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 2.62D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 2.31D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.16D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.400 5.191 160.682 17.831 -0.987 89.478 413.366 22.306 351.098 48.108 5.078 153.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614.500S 2018-04-19T05:52:46.000+02:00 -18.76076 -13.98307 -9.99105 -9.93581 -9.93029 -9.92863 -9.92761 -9.92498 -9.92300 -9.92100 -9.91891 -9.90495 -9.89856 -9.89774 -9.89740 -9.89630 -9.89165 -0.95542 -0.82610 -0.79421 -0.76553 -0.70980 -0.69288 -0.68779 -0.66408 -0.64417 -0.59500 -0.57162 -0.55718 -0.53567 -0.51747 -0.50647 -0.47221 -0.45853 -0.43782 -0.42546 -0.41807 -0.41348 -0.39939 -0.39549 -0.39151 -0.38916 -0.36789 -0.36433 -0.36210 -0.34904 -0.34202 -0.33827 -0.32763 -0.31563 -0.31333 -0.30685 -0.29019 -0.28820 -0.24576 -0.24232 -0.21693 -0.21608 -0.21141 -0.17084 -0.10229 -0.05456 -0.02987 -0.02891 -0.01429 0.07403 0.07821 0.09325 0.09930 0.10341 0.10874 0.11798 0.11980 0.12570 0.13346 0.13950 0.14308 0.14845 0.15240 0.15867 0.17181 0.17308 0.18025 0.19078 0.19327 0.20129 0.20625 0.21480 0.21914 0.22814 0.24802 0.25702 0.26130 0.26809 0.27326 0.27891 0.28523 0.29922 0.30182 0.30649 0.31050 0.32310 0.33273 0.33440 0.34050 0.34846 0.35415 0.35783 0.36346 0.36504 0.37410 0.37587 0.38225 0.38323 0.39149 0.39732 0.40217 0.40985 0.41179 0.41613 0.41944 0.43015 0.43624 0.44250 0.45415 0.46107 0.47116 0.47932 0.49562 0.49945 0.51274 0.52053 0.53538 0.57551 0.58836 0.60394 0.61314 0.61737 0.61942 0.63403 0.65512 0.66387 0.67140 0.67887 0.71002 0.72139 0.72390 0.77879 0.78923 0.81164 0.84968 0.86770 0.88663 0.90643 0.91289 0.91658 0.92213 0.94366 0.94760 0.96296 0.98093 1.00642 1.01334 1.03827 1.04477 1.05766 1.08628 1.10560 1.11785 1.14149 1.14444 1.17641 1.19605 1.23940 1.26225 1.29290 1.32123 1.33763 1.36764 1.46439 1.48503 1.54308 1.66706 22.27657 22.33588 22.49034 22.53718 22.53981 22.56428 22.58017 22.59704 22.63525 22.66338 22.67149 22.67393 22.68989 22.75906 22.78520 31.51537 41.54073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.224835 -0.296781 -0.498660 -0.519701 0.432741 0.097585 0.295459 -0.440505 -0.380960 -0.343470 -0.344293 -0.221875 -0.223360 -0.244409 -0.241635 -0.224831 -0.220721 0.231703 0.213585 0.228496 0.255054 0.274932 0.233369 0.267655 0.245156 0.277687 0.223165 0.222063 0.225241 0.232390 0.234832 0.234922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.224835 -0.021849 -0.053371 -0.036151 0.432741 0.097585 0.295459 -0.207135 -0.113305 -0.098315 -0.066606 0.001290 -0.001296 -0.019168 -0.009245 0.010001 0.014201 0.00000 -1.21547058e+00 -5.85207716e-01 -4.06345124e-01 2.51399585e+02 5.19103138e+00 1.60682313e+02 1.78311431e+01 -9.86906248e-01 8.94775549e+01 -5.4241 -1.3802 -0.0009 -0.0007 0.0002 6.0129 22.8222 24.3274 27.7313 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 22.7807 24.2810 27.6119 57.7111 77.6436 119.6581 147.4519 160.0041 215.5106 265.8186 295.9656 361.8729 393.2364 398.5359 406.4691 413.6141 461.2035 475.4429 558.6273 597.3022 613.0086 616.2767 655.3252 682.0026 697.1813 706.8653 745.6404 765.5964 780.1507 811.8725 858.0571 859.8721 913.5473 922.8396 949.6259 960.3404 973.1554 980.9576 989.6013 989.8908 991.9241 996.4068 1011.4551 1025.1626 1026.3062 1075.0257 1080.8333 1085.1885 1160.8416 1169.0651 1173.8297 1180.0226 1189.2124 1199.8703 1213.3796 1228.8292 1268.2343 1306.9551 1313.4942 1324.2184 1354.7672 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