Gaussian 09 GINC-KIMIK2035 CBGUSER 000289999 EM64L-G09RevD.01 12-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 224.17329999999987 0 1 AuxInfo=1/0/N:9,14,12,11,8,15,16,17,18,7,13,6,4,5,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s2;s1s5;s6;s8;s10;s11s12;s13;s13;s3s15;s3s16;s7;s8;s9;s9;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14626.inp" -scrdir="/scratch/" chk=000289999.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 000289999 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 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 10 4 5 9 17 18 6 8 7 10 7 11 19 12 20 21 22 23 13 14 24 14 25 15 16 26 17 27 18 28 29 30 1.2156 1.3912 1.4139 1.4657 1.3583 1.3576 1.4412 1.4209 1.4019 1.4697 1.4216 1.4181 1.0738 1.3746 1.085 1.1045 1.1137 1.1046 1.5066 1.375 1.0881 1.4308 1.0902 1.399 1.3981 1.0884 1.405 1.0886 1.4059 1.0889 1.0968 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 17 2 2 6 2 2 7 4 4 7 5 5 6 4 4 12 2 2 2 21 21 22 1 1 5 6 6 14 8 8 14 10 10 15 11 11 12 13 13 17 13 13 18 3 3 15 3 3 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 5 9 9 18 6 8 8 7 10 10 7 11 11 6 19 19 12 20 20 21 22 23 22 23 23 5 13 13 14 24 24 14 25 25 15 16 16 12 26 26 17 27 27 18 28 28 15 29 29 16 30 30 108.5091 124.956 126.5331 118.1222 107.8171 130.7545 121.4283 108.6745 123.9341 127.3861 107.2102 119.0959 133.6939 107.788 126.2713 125.9399 117.4029 120.4001 122.1971 110.7747 111.0791 110.8663 107.543 108.7313 107.7202 123.9174 120.5445 115.5374 118.8618 119.2984 121.8398 121.8108 120.203 117.9862 120.4433 119.7001 119.8403 121.4002 120.5333 118.0665 118.2265 121.063 120.7102 118.2256 121.0098 120.7623 122.7931 116.0236 121.1833 122.7899 116.0646 121.1452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 4 4 4 5 5 5 18 18 17 17 2 2 8 8 2 2 6 6 2 2 10 10 2 2 7 7 4 4 11 11 4 4 7 7 4 4 20 20 1 1 5 5 6 6 24 24 8 8 25 25 10 10 16 16 10 10 15 15 13 13 27 27 13 13 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 9 9 17 17 18 18 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 8 6 8 7 10 7 10 21 22 23 21 22 23 15 29 16 30 7 11 7 11 12 20 12 20 6 19 6 19 1 13 1 13 5 19 5 19 14 24 14 24 14 25 14 25 15 16 15 16 12 26 12 26 11 26 11 26 17 27 17 27 18 28 18 28 3 29 3 29 3 30 3 30 0.3147 -179.7412 179.8553 -0.2006 -0.3343 -179.5541 -179.8657 0.9144 56.5381 175.9921 -64.2708 -124.0041 -4.5501 115.187 -0.4247 179.6594 0.0235 -179.7879 -0.1802 179.8047 179.8695 -0.1456 -179.8301 0.1612 0.1075 -179.9012 0.2176 -179.4633 179.403 -0.2779 4.7563 -175.559 -174.3135 5.3711 -0.0243 179.658 179.994 -0.3237 0.0951 -179.8886 -179.9249 0.0914 -0.0227 179.9692 179.9861 -0.022 -114.3585 64.1686 65.9453 -115.5276 -0.0131 -179.9967 179.9702 -0.0134 -0.0247 179.9593 179.9833 -0.0327 178.5655 -1.2575 0.0404 -179.7825 -178.9449 0.5039 -0.4088 179.04 0.3941 -179.6942 -179.7822 0.1294 0.3888 -179.8091 -179.0614 0.7406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 45564 LenC2= 7864 LenP2D= 26183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00426 0.01113 0.01516 0.01592 0.01724 0.01779 0.01834 0.01905 0.01959 0.01978 0.01994 0.02049 0.02065 0.02069 0.02087 0.02103 0.02124 0.02147 0.02192 0.02245 0.02279 0.02486 0.03180 0.04711 0.07391 0.07584 0.14563 0.15738 0.15903 0.15981 0.15991 0.16000 0.16002 0.16003 0.16014 0.16035 0.16093 0.16235 0.21971 0.21997 0.22447 0.22761 0.23027 0.23779 0.24125 0.24272 0.24585 0.24713 0.25213 0.27280 0.31454 0.32510 0.33166 0.33222 0.34030 0.34046 0.34773 0.34811 0.34948 0.34957 0.35030 0.35105 0.35547 0.35827 0.36632 0.37892 0.38375 0.40071 0.40354 0.40927 0.41172 0.41480 0.43404 0.44246 0.44953 0.45686 0.46568 0.48317 0.49896 0.51390 0.52141 0.53719 0.79597 RFO step: Lambda=-1.33970193D-07. 1 2 3 0.00135957 0.00000166 0.00000000 0.00000176 0.00000095 0.00000095 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 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 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 2.41710 2.63680 2.67868 2.78237 2.58146 2.58817 2.72913 2.67550 2.67314 2.78068 2.70711 2.69029 2.05587 2.65861 2.06826 2.08736 2.07490 2.08988 2.85343 2.65327 2.06991 2.70461 2.07063 2.68122 2.68132 2.06974 2.67205 2.06709 2.66469 2.06746 2.07097 2.07022 1.89214 2.15262 2.23545 2.03907 1.89366 2.26159 2.12793 1.89397 2.16141 2.22339 1.86186 2.08407 2.33725 1.88285 2.18422 2.21456 2.04787 2.12583 2.10948 1.91419 1.90171 1.93015 1.89651 1.90069 1.92030 2.14170 2.07013 2.07123 2.07166 2.10388 2.10764 2.12228 2.08253 2.07838 2.15840 2.06529 2.05691 2.11244 2.09297 2.07778 2.07497 2.11275 2.09498 2.08017 2.08693 2.11605 2.15935 2.01931 2.10451 2.15559 2.01843 2.10916 0.02354 -3.11539 3.08826 -0.05067 -0.01977 -3.06715 -3.07976 0.15605 0.93010 3.00400 -1.16640 -2.30419 -0.23029 1.88249 -0.01529 3.12196 0.00272 -3.13481 -0.01832 3.12554 3.12085 -0.01847 -3.13025 0.00876 0.01431 -3.12986 0.00814 -3.07682 3.05122 -0.03374 0.28644 -2.87269 -2.74263 0.38142 0.00608 3.08977 -3.13825 -0.05456 0.01124 -3.13403 -3.12734 0.01058 -0.00356 3.13602 3.14058 -0.00301 -2.52929 0.53329 0.62912 -2.59149 -0.00088 3.13982 -3.13880 0.00191 -0.00310 3.13937 3.14050 -0.00022 3.07660 -0.03174 0.01367 -3.09468 -3.09241 0.03965 -0.02519 3.10687 0.00703 -3.13002 3.11572 -0.02133 0.01766 -3.12820 -3.11423 0.02310 0.00006 -0.00005 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00003 0.00002 -0.00003 -0.00005 0.00003 0.00001 -0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00006 0.00003 -0.00003 -0.00013 0.00013 0.00011 0.00002 -0.00014 -0.00019 0.00007 -0.00004 -0.00018 -0.00004 -0.00002 0.00008 -0.00001 -0.00008 -0.00017 -0.00002 0.00007 -0.00002 -0.00002 -0.00011 -0.00002 -0.00003 -0.00003 0.00007 -0.00004 0.00000 0.00001 0.00007 0.00007 -0.00009 0.00013 -0.00008 0.00020 -0.00012 -0.00005 0.00013 0.00002 0.00001 -0.00002 0.00001 0.00005 0.00010 -0.00017 0.00007 -0.00011 0.00004 -0.00001 -0.00004 0.00005 0.00003 0.00011 -0.00013 -0.00022 -0.00009 0.00032 0.00007 -0.00010 0.00002 0.00004 0.00000 -0.00004 0.00007 -0.00013 0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00008 -0.00005 0.00013 -0.00007 0.00001 0.00007 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0.00003 -0.00024 0.00054 0.00027 -0.00006 -0.00007 0.00004 0.00004 -0.00059 -0.00075 -0.00019 -0.00036 -0.00006 -0.00013 0.00021 0.00014 0.00008 0.00015 0.00008 0.00015 -0.00006 -0.00003 0.00012 0.00015 0.00013 0.00005 -0.00002 -0.00010 -0.00012 0.00006 -0.00015 0.00003 -0.00008 0.00016 -0.00001 0.00024 2.41727 2.63667 2.67863 2.78246 2.58147 2.58802 2.72926 2.67562 2.67322 2.78047 2.70692 2.69039 2.05587 2.65842 2.06826 2.08731 2.07495 2.08988 2.85334 2.65309 2.06992 2.70473 2.07063 2.68124 2.68125 2.06973 2.67202 2.06707 2.66477 2.06743 2.07096 2.07022 1.89220 2.15277 2.23536 2.03918 1.89362 2.26177 2.12780 1.89392 2.16159 2.22339 1.86186 2.08406 2.33726 1.88288 2.18429 2.21441 2.04795 2.12570 2.10954 1.91405 1.90160 1.93025 1.89686 1.90079 1.92001 2.14162 2.06990 2.07153 2.07172 2.10372 2.10774 2.12232 2.08256 2.07830 2.15858 2.06505 2.05695 2.11239 2.09306 2.07773 2.07495 2.11273 2.09502 2.08015 2.08692 2.11607 2.15929 2.01927 2.10461 2.15554 2.01849 2.10915 0.02395 -3.11547 3.09033 -0.04908 -0.01959 -3.06825 -3.08136 0.15316 0.92650 3.00068 -1.17010 -2.30578 -0.23160 1.88081 -0.01527 3.12181 0.00281 -3.13495 -0.01916 3.12508 3.12046 -0.01849 -3.12968 0.00923 0.01434 -3.12993 0.00743 -3.07676 3.05187 -0.03232 0.28726 -2.87229 -2.74335 0.38028 0.00702 3.08995 -3.13777 -0.05485 0.01127 -3.13427 -3.12680 0.01085 -0.00362 3.13596 3.14063 -0.00298 -2.52988 0.53254 0.62892 -2.59185 -0.00095 3.13969 -3.13859 0.00205 -0.00302 3.13952 3.14058 -0.00006 3.07654 -0.03177 0.01379 -3.09453 -3.09229 0.03969 -0.02521 3.10677 0.00691 -3.12997 3.11557 -0.02130 0.01758 -3.12804 -3.11424 0.02333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.009488 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.473944e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 10 4 5 9 17 18 6 8 7 10 7 11 19 12 20 21 22 23 13 14 24 14 25 15 16 26 17 27 18 28 29 30 1.2791 1.3953 1.4175 1.4724 1.366 1.3696 1.4442 1.4158 1.4146 1.4715 1.4325 1.4236 1.0879 1.4069 1.0945 1.1046 1.098 1.1059 1.51 1.404 1.0954 1.4312 1.0957 1.4188 1.4189 1.0953 1.414 1.0939 1.4101 1.0941 1.0959 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 4 4 5 17 2 2 6 2 2 7 4 4 7 5 5 6 4 4 12 2 2 2 21 21 22 1 1 5 6 6 14 8 8 14 10 10 15 11 11 12 13 13 17 13 13 18 3 3 15 3 3 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 5 9 9 18 6 8 8 7 10 10 7 11 11 6 19 19 12 20 20 21 22 23 22 23 23 5 13 13 14 24 24 14 25 25 15 16 16 12 26 26 17 27 27 18 28 28 15 29 29 16 30 30 108.4117 123.3361 128.0817 116.8304 108.4989 129.5795 121.9214 108.5167 123.8399 127.3911 106.6767 119.4084 133.9147 107.8792 125.1465 126.8848 117.3342 121.8012 120.8644 109.6748 108.9597 110.5895 108.6618 108.9014 110.0251 122.7103 118.6096 118.6727 118.6972 120.5437 120.7588 121.5976 119.3201 119.0822 123.6671 118.3322 117.8524 121.0341 119.9181 119.0478 118.887 121.0517 120.0338 119.1851 119.5721 121.2405 123.7217 115.6982 120.5797 123.5062 115.6473 120.846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 4 4 9 9 4 4 4 5 5 5 18 18 17 17 2 2 8 8 2 2 6 6 2 2 10 10 2 2 7 7 4 4 11 11 4 4 7 7 4 4 20 20 1 1 5 5 6 6 24 24 8 8 25 25 10 10 16 16 10 10 15 15 13 13 27 27 13 13 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 9 9 17 17 18 18 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 8 6 8 7 10 7 10 21 22 23 21 22 23 15 29 16 30 7 11 7 11 12 20 12 20 6 19 6 19 1 13 1 13 5 19 5 19 14 24 14 24 14 25 14 25 15 16 15 16 12 26 12 26 11 26 11 26 17 27 17 27 18 28 18 28 3 29 3 29 3 30 3 1.3485 -178.4989 176.9441 -2.9032 -1.1328 -175.7345 -176.4575 8.9408 53.2908 172.1166 -66.8298 -132.0206 -13.1947 107.8588 -0.8761 178.8754 0.156 -179.6112 -1.0496 179.0801 178.8118 -1.0585 -179.3504 0.5017 0.8202 -179.3278 0.4663 -176.2888 174.822 -1.933 16.412 -164.5932 -157.1412 21.8536 0.3484 177.031 -179.8084 -3.1258 0.644 -179.5664 -179.1835 0.6061 -0.2042 179.6808 179.9422 -0.1727 -144.9175 30.5553 36.0459 -148.4812 -0.0507 179.8986 -179.8399 0.1094 -0.1774 179.8728 179.9372 -0.0125 176.2763 -1.8187 0.7831 -177.3118 -177.1821 2.2715 -1.4431 178.0106 0.4028 -179.3371 178.5177 -1.2222 1.012 -179.2325 -178.4323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:9,14,12,11,8,15,16,17,18,7,13,6,4,5,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s2;s1s5;s6;s8;s10;s11s12;s13;s13;s3s15;s3s16;s7;s8;s9;s9;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943197 0.000000 5.026413 6.535728 0.000000 4.283721 1.391241 7.219038 0.000000 2.373032 1.413855 5.132822 2.276711 0.000000 4.639153 2.289002 6.438531 1.441176 2.281275 0.000000 3.672858 2.287745 5.048764 2.304434 1.401947 1.421628 0.000000 5.490969 2.556502 8.631451 1.420940 3.674573 2.496329 3.658062 0.000000 2.898153 1.465737 7.392855 2.533897 2.571895 3.709685 3.709605 3.161120 0.000000 1.215598 2.545340 4.310218 3.688505 1.469650 3.715169 2.574368 5.039248 3.107143 0.000000 6.051033 3.620466 7.313353 2.464877 3.684727 1.418101 2.611012 2.871807 4.963085 5.089098 0.000000 6.664253 3.734235 9.236323 2.388827 4.610940 2.805080 4.196921 1.374594 4.517799 6.057514 2.447042 0.000000 2.368292 3.855168 2.803857 4.767583 2.517654 4.370980 2.982716 6.180273 4.598006 1.506554 5.578866 7.019259 0.000000 6.904690 4.152661 8.653812 2.783164 4.618258 2.405010 3.790735 2.451588 5.266154 6.081398 1.375005 1.430836 6.766746 0.000000 3.408715 4.485938 2.426200 5.203819 3.166390 4.612215 3.269551 6.589857 5.348297 2.522460 5.657452 7.293411 1.399011 6.895415 0.000000 3.065731 4.849776 2.426338 5.751188 3.556177 5.303130 3.924577 7.150361 5.515322 2.512313 6.437657 7.961577 1.398132 7.655577 2.420445 0.000000 4.616319 5.834701 1.358337 6.467259 4.472235 5.702284 4.359319 7.853364 6.732092 3.798090 6.581436 8.447857 2.406372 7.890825 1.405016 2.759328 0.000000 4.381194 6.107438 1.357648 6.896746 4.744509 6.250180 4.848359 8.309536 6.860993 3.792320 7.234083 9.006488 2.406364 8.534522 2.759298 1.405896 2.329543 0.000000 4.146747 3.325963 4.295529 3.344595 2.213502 2.228431 1.073763 4.647615 4.705334 2.945075 3.035507 5.019684 2.785705 4.365087 2.844710 3.574636 3.667598 4.233592 0.000000 5.647881 2.880622 9.306101 2.180938 4.207542 3.477903 4.483890 1.084962 2.949463 5.422625 3.956740 2.157769 6.712336 3.446952 7.206180 7.678559 8.531513 8.917670 5.524217 0.000000 3.630003 2.125255 8.162340 2.848681 3.309775 4.126107 4.319189 3.136502 1.104491 3.895615 5.251144 4.473724 5.376842 5.373681 6.255114 6.126939 7.608308 7.507298 5.332001 2.717183 0.000000 2.070173 2.136072 6.940426 3.440577 2.711030 4.404763 4.056646 4.240622 1.113666 2.668956 5.755509 5.578359 4.155447 6.220679 5.024209 4.971846 6.371885 6.333745 4.922176 4.059380 1.789321 0.000000 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0.19368 0.51889 0.23109 0.51057 0.25700 0.49407 0.19928 0.51063 0.25617 0.51860 0.23278 0.51806 0.25165 0.51887 0.25033 0.51486 0.22516 0.51427 0.23147 0.51570 0.23934 0.51558 0.24013 3.7765 0.2612 -0.0072 3.7855 -108.8407 -102.3880 -101.9373 0.2514 3.5390 -1.6241 -4.4521 2.0007 2.4513 0.2514 3.5390 -1.6241 131.0109 -7.3631 -13.1003 48.3617 36.9654 -22.4725 -27.1887 -0.4911 -5.3850 25.4519 -5611.2874 -1287.5350 -347.4814 -353.3873 117.2832 -100.9545 -84.1767 60.3555 -94.9894 -1181.7539 -955.8090 -264.2555 -41.7937 -8.7901 -14.9514 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 0 224.17329999999987 AuxInfo=1/0/N:9,14,12,11,8,15,16,17,18,7,13,6,4,5,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s2;s1s5;s6;s8;s10;s11s12;s13;s13;s3s15;s3s16;s7;s8;s9;s9;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971197 0.000000 5.061624 6.652469 0.000000 4.304803 1.395333 7.418288 0.000000 2.415659 1.417498 5.282044 2.281590 0.000000 4.674774 2.304648 6.748638 1.444194 2.301616 0.000000 3.712275 2.298670 5.344562 2.307658 1.414564 1.432542 0.000000 5.489406 2.543401 8.820650 1.415812 3.670092 2.500504 3.661295 0.000000 2.980015 1.472367 7.435562 2.524451 2.598407 3.720682 3.734350 3.110211 0.000000 1.279072 2.549036 4.367334 3.693695 1.471470 3.735158 2.587315 5.032116 3.151156 0.000000 6.086232 3.641151 7.699275 2.476204 3.711086 1.423642 2.628301 2.892209 4.971587 5.115324 0.000000 6.696513 3.756867 9.526265 2.411030 4.641607 2.825602 4.226590 1.406873 4.503131 6.086922 2.468141 0.000000 2.401178 3.880850 2.859766 4.824694 2.564639 4.481540 3.096313 6.222265 4.612659 1.509971 5.712225 7.118470 0.000000 6.950178 4.183838 9.035515 2.807143 4.661473 2.432639 3.831495 2.477431 5.268313 6.124549 1.404048 1.431217 6.907058 0.000000 3.645246 4.420409 2.451555 5.102180 3.100194 4.506094 3.164823 6.474398 5.327461 2.582343 5.547761 7.195682 1.418843 6.805473 0.000000 2.867401 5.038105 2.448757 6.055474 3.784717 5.728991 4.333659 7.444475 5.603148 2.515321 6.934572 8.367731 1.418892 8.151141 2.430529 0.000000 4.783302 5.830105 1.366048 6.469663 4.488809 5.750341 4.414819 7.837632 6.718859 3.854214 6.651135 8.478623 2.439434 7.964603 1.413990 2.764921 0.000000 4.246180 6.289429 1.369603 7.210523 4.963487 6.707308 5.275880 8.619661 6.929729 3.810573 7.792677 9.448334 2.439857 9.089017 2.769653 1.410095 2.330408 0.000000 4.172398 3.345075 4.673441 3.365320 2.226298 2.259777 1.087922 4.673133 4.740361 2.947886 3.077297 5.073531 2.920541 4.433205 2.742214 4.034777 3.768030 4.746816 0.000000 5.658454 2.885280 9.452662 2.198993 4.219121 3.499238 4.504468 1.094475 2.900778 5.429990 3.986633 2.181058 6.746879 3.471022 7.114803 7.920121 8.511214 9.164400 5.563694 0.000000 3.678686 2.117332 8.326703 2.794437 3.357216 4.110587 4.350299 3.004484 1.104584 3.969832 5.218495 4.376841 5.471024 5.309725 6.271595 6.366757 7.663009 7.735914 5.378071 2.561664 0.000000 2.153241 2.103321 6.944382 3.402094 2.715791 4.393400 4.063577 4.164811 1.097991 2.708534 5.742789 5.540129 4.155285 6.202158 5.063002 4.954007 6.387088 6.305055 4.938770 3.986274 1.789372 0.000000 3.713356 2.129829 7.876903 2.896186 3.241691 4.135768 4.274843 3.220112 1.105914 3.820640 5.284971 4.577316 5.164451 5.447692 5.680272 6.242171 7.055092 7.497085 5.288107 2.854094 1.798496 1.805617 0.000000 6.641143 4.498071 7.532144 3.475548 4.278136 2.193511 2.975222 3.987543 5.901041 5.560841 1.095351 3.464088 5.896751 2.178122 5.567651 7.055356 6.494535 7.750011 3.032454 5.081944 6.207284 6.582144 6.243722 0.000000 7.633535 4.685497 10.612522 3.409436 5.678045 3.921063 5.320726 2.165567 5.223093 7.102834 3.448477 1.095731 8.181661 2.184840 8.266304 9.427368 9.553161 10.528233 6.165845 2.504966 4.955243 6.297140 5.192486 4.353946 0.000000 8.018938 5.278534 9.835582 3.902027 5.706088 3.430616 4.770309 3.455172 6.349431 7.158779 2.169087 2.184079 7.859129 1.095261 7.668279 9.090260 8.747691 9.961200 5.234512 4.357258 6.348864 7.294231 6.494160 2.510526 2.495605 0.000000 3.994971 4.035529 3.425863 4.525430 2.868904 3.897699 2.742719 5.824447 5.031246 2.838407 4.860093 6.465073 2.193337 6.061809 1.093856 3.435373 2.178112 3.862287 2.464450 6.502702 6.004386 4.970845 5.237606 4.913656 7.512839 6.901583 0.000000 2.595699 5.145999 3.433257 6.262069 4.058106 6.109577 4.796706 7.597394 5.516089 2.702310 7.369059 8.604860 2.177709 8.508901 3.426131 1.094051 3.858514 2.187583 4.646554 7.972356 6.153718 4.744738 6.256886 7.581659 9.631097 9.481049 4.350311 0.000000 5.751679 6.483176 2.089364 6.974504 5.195809 6.153687 4.935085 8.285768 7.430756 4.759653 6.892422 8.806724 3.440474 8.194497 2.185649 3.860232 1.095908 3.306210 4.231613 9.008569 8.403351 7.195464 7.661761 6.628938 9.860464 8.892518 2.519088 4.953432 0.000000 4.942348 7.211886 2.091605 8.172159 5.918611 7.692944 6.266420 9.575737 7.772460 4.697599 8.773403 10.423928 3.441580 10.071312 3.864618 2.184635 3.304868 1.095512 5.725898 10.091727 8.524107 7.068254 8.383474 8.711420 11.500600 10.938832 4.956675 2.539307 4.173541 0.000000 0.9866521 0.2282736 0.1926508 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 45564 LenC2= 7819 LenP2D= 25999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.248583808061 -762.334575231832 -0.085991423771 -762.434309941316 -0.099734709484 -761.879192441263 0.555117500053 -762.449410785004 -0.570218343741 -762.501771962234 -0.052361177230 -762.505318345669 -0.003546383434 -762.505551679637 -0.000233333968 -762.505569261545 -0.000017581908 -762.505574186567 -0.000004925022 -762.505868963563 -0.000294776996 -762.505869936945 -0.000000973382 -762.505869482446 0.000000454499 -762.505870063941 -0.000000581495 -762.505870078123 -0.000000014182 -762.505870079681 -0.000000001557 -762.505870079972 -0.000000000292 -762.505870079978 -0.000000000006 -762.505870079971 0.000000000007 -762.505870080 19 7.594280932640e+02 -4.136387783154e+03 1.433313194179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48578042e+00 1.02770385e-01 -2.84421185e-03 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 8 7 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 -0.019489131 0.080974635 0.013227015 -0.003226117 0.004460408 0.000316590 -0.009151311 -0.008432076 -0.000445184 0.000604032 -0.001524730 -0.000613777 -0.000430672 0.002409053 0.002743519 0.004577223 0.002754340 0.000419184 0.002854867 -0.001338194 0.000148830 -0.021556115 0.017290184 0.004946754 -0.002908052 0.012204546 0.003124734 0.017998312 -0.071177264 -0.013018608 -0.019287041 -0.004365264 -0.001120355 0.014522177 -0.017495808 -0.004906444 0.011447135 0.005990206 -0.000145492 0.020407514 0.002267842 0.000496178 -0.000623710 -0.007142805 0.005391755 -0.007676136 0.002364613 -0.006135094 -0.001796293 -0.003929158 0.003765809 -0.003420331 0.001400895 -0.004322667 -0.008032102 -0.006321564 -0.002019942 0.003927790 0.005660417 0.001565550 0.001939669 -0.001227700 -0.000702966 0.007855396 -0.008362453 -0.001716015 0.001992957 -0.000982470 0.000471268 -0.000290798 -0.005226457 -0.001448778 0.003679805 0.001531337 0.000375200 0.002617667 -0.003959675 -0.001107478 0.002455031 -0.000793070 0.003058856 0.000487579 0.002741189 -0.002428875 -0.000036168 0.000485750 -0.000334950 0.000556821 -0.000256727 0.000415384 0.080974635 0.013350441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.517364811121 -762.517415665351 -0.000050854230 -762.517488861607 -0.000073196256 -762.517484743467 0.000004118140 -762.517489533143 -0.000004789676 -762.517489513038 0.000000020105 -762.517489619703 -0.000000106665 -762.517489628114 -0.000000008411 -762.517489628755 -0.000000000641 -762.517489628810 -0.000000000055 -762.517489628798 0.000000000011 -762.517489629 11 7.587641839150e+02 -4.112510406482e+03 1.421781282240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85915 0.97325 0.88384 1.33637 1.05060 0.97426 0.44899 0.22452 0.36475 1.15917 0.83102 0.82123 0.73221 0.96392 0.98847 1.13031 0.11773 0.09863 0.38577 1.15983 0.83029 0.89720 0.74506 1.08232 0.97037 0.85007 0.19672 0.12915 0.13537 1.17434 0.81388 0.76168 0.33721 0.89493 0.87496 0.82227 -0.06013 -0.00982 0.18849 1.17434 0.81401 0.75586 0.35842 0.85287 0.88337 0.84885 -0.10525 -0.08240 0.21461 1.17431 0.81393 0.75343 0.40601 0.91502 0.90224 0.81172 -0.14920 -0.13360 0.19840 1.17431 0.81395 0.74297 0.60953 0.91987 0.90828 0.80242 0.09203 0.18451 0.25003 1.17432 0.81411 0.74736 0.53548 0.90155 0.93228 0.80034 0.03571 0.15076 0.25213 1.17421 0.81438 0.73284 0.72788 0.99841 0.76742 0.93699 0.23191 0.09459 0.18718 1.17455 0.81372 0.78274 0.38869 0.92741 0.86059 0.70296 0.07907 0.06100 0.19542 1.17438 0.81405 0.75112 0.56536 0.91700 0.92468 0.76941 0.08127 0.17799 0.23861 1.17443 0.81413 0.75562 0.54267 0.93758 0.89668 0.76104 0.12805 -0.01785 0.22800 1.17440 0.81387 0.75959 0.43810 0.89950 0.87309 0.81872 -0.10043 -0.07059 0.06367 1.17440 0.81417 0.75324 0.52739 0.92165 0.90829 0.77767 0.05582 0.07475 0.23657 1.17438 0.81396 0.75386 0.56247 0.92828 0.85969 0.82667 0.14619 0.07001 0.19188 1.17439 0.81399 0.75515 0.55841 0.89317 0.89962 0.81909 -0.01347 0.17497 0.21558 1.17443 0.81416 0.76772 0.50427 0.86485 0.89992 0.81519 0.12827 0.19130 0.18510 1.17443 0.81416 0.76750 0.51087 0.94224 0.83334 0.80420 0.18211 0.14213 0.17679 0.51240 0.19629 0.51467 0.23941 0.51054 0.25649 0.50135 0.19413 0.51014 0.25807 0.51514 0.23966 0.51544 0.25736 0.51547 0.25661 0.51243 0.21912 0.50917 0.22459 0.51582 0.24005 0.51579 0.23879 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 O N 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 -0.248272 -0.228455 0.003613 0.202201 0.285315 0.307752 -0.497886 -0.344040 -0.665803 0.013868 -0.413867 -0.220359 0.330079 -0.243945 -0.327402 -0.290889 -0.345214 -0.347769 0.291310 0.245922 0.232967 0.304518 0.231786 0.245194 0.227203 0.227927 0.268454 0.266234 0.244137 0.245421 0.00000 1.49364140e+00 -5.19272845e-02 2.12633105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7965 -0.1320 0.5405 3.8370 -107.1229 -101.1791 -104.9453 -0.8950 4.5442 1.5043 -2.7071 3.2367 -0.5296 -0.8950 4.5442 1.5043 126.4806 -14.9358 -4.7099 45.0440 46.9115 -22.4452 -18.3713 1.9385 3.7922 18.2629 -5897.7908 -1283.2973 -266.8937 -387.6421 176.7685 -48.6433 -6.1946 12.2821 -28.2385 -1218.4019 -1049.7395 -251.0483 -5.3458 -20.5201 -8.9512 0 -762.5174896 6.268E-9 4.333E-5 -2.0126641,2.4063931,-0.393729,-0.6653995,3.378491,1.1184279 C01 [X(C15H12N2O1)] 1.4936414 -0.0519273 0.2126331 @ -0.000035050 0.000055061 -0.000037160 0.000040395 -0.000087550 0.000101908 0.000010050 0.000054190 -0.000032960 -0.000071735 0.000067385 0.000020060 -0.000019782 0.000085607 -0.000118862 -0.000066157 0.000000690 -0.000068845 0.000034153 -0.000026211 0.000071990 0.000088270 -0.000086048 0.000007574 0.000024165 0.000051760 -0.000074017 0.000033471 -0.000092413 0.000094993 0.000106751 0.000007880 -0.000010253 -0.000038170 0.000106128 0.000021386 0.000024473 -0.000025462 -0.000007567 -0.000076971 -0.000073498 -0.000023023 -0.000016593 -0.000006517 -0.000000884 0.000012138 0.000037323 -0.000000511 0.000016804 -0.000011152 -0.000001808 -0.000036527 -0.000053431 0.000040969 0.000003450 -0.000007810 -0.000010507 -0.000010839 0.000012117 0.000001170 0.000008009 -0.000018889 0.000006935 -0.000006418 -0.000003317 0.000021205 -0.000018822 0.000001935 0.000002183 -0.000021097 -0.000002226 0.000000366 0.000003124 -0.000009631 -0.000005458 0.000007096 0.000007882 0.000004986 0.000001152 0.000005651 0.000001727 0.000005288 0.000002935 0.000002993 -0.000004617 0.000004078 -0.000001656 0.000003989 0.000003532 -0.000006933 224.17329999999987 AuxInfo=1/0/N:9,14,12,11,8,15,16,17,18,7,13,6,4,5,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s2;s1s5;s6;s8;s10;s11s12;s13;s13;s3s15;s3s16;s7;s8;s9;s9;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000289999 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:9,14,12,11,8,15,16,17,18,7,13,6,4,5,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s2;s1s5;s6;s8;s10;s11s12;s13;s13;s3s15;s3s16;s7;s8;s9;s9;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15339.inp" -scrdir="/scratch/" chk=000289999-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 000289999 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 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000117 0.000046 0.008494 0.002058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.784848e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.4474497594 204 480 204 62 62 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 30 30 30 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 0 224.17329999999987 AuxInfo=1/0/N:9,14,12,11,8,15,16,17,18,7,13,6,4,5,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s2;s1s5;s6;s8;s10;s11s12;s13;s13;s3s15;s3s16;s7;s8;s9;s9;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971197 0.000000 5.061624 6.652468 0.000000 4.304804 1.395333 7.418288 0.000000 2.415659 1.417498 5.282043 2.281590 0.000000 4.674774 2.304647 6.748638 1.444194 2.301616 0.000000 3.712275 2.298670 5.344562 2.307658 1.414565 1.432542 0.000000 5.489406 2.543401 8.820649 1.415812 3.670093 2.500504 3.661295 0.000000 2.980015 1.472367 7.435562 2.524451 2.598407 3.720682 3.734350 3.110210 0.000000 1.279073 2.549036 4.367334 3.693695 1.471470 3.735158 2.587314 5.032115 3.151156 0.000000 6.086232 3.641150 7.699275 2.476204 3.711086 1.423641 2.628301 2.892209 4.971587 5.115323 0.000000 6.696513 3.756867 9.526265 2.411030 4.641607 2.825602 4.226589 1.406874 4.503131 6.086922 2.468140 0.000000 2.401179 3.880850 2.859765 4.824694 2.564639 4.481540 3.096313 6.222265 4.612659 1.509971 5.712225 7.118470 0.000000 6.950177 4.183838 9.035515 2.807142 4.661473 2.432639 3.831494 2.477431 5.268313 6.124548 1.404048 1.431216 6.907058 0.000000 3.645246 4.420410 2.451554 5.102180 3.100194 4.506094 3.164824 6.474399 5.327460 2.582343 5.547761 7.195683 1.418843 6.805473 0.000000 2.867401 5.038105 2.448757 6.055474 3.784717 5.728991 4.333659 7.444475 5.603148 2.515322 6.934572 8.367732 1.418892 8.151141 2.430530 0.000000 4.783302 5.830105 1.366047 6.469663 4.488808 5.750341 4.414819 7.837632 6.718859 3.854214 6.651135 8.478622 2.439434 7.964603 1.413990 2.764921 0.000000 4.246180 6.289429 1.369603 7.210523 4.963486 6.707308 5.275880 8.619661 6.929728 3.810573 7.792677 9.448334 2.439857 9.089017 2.769652 1.410095 2.330408 0.000000 4.172398 3.345075 4.673440 3.365320 2.226297 2.259777 1.087921 4.673133 4.740360 2.947885 3.077298 5.073531 2.920540 4.433205 2.742214 4.034777 3.768029 4.746816 0.000000 5.658454 2.885280 9.452662 2.198993 4.219121 3.499239 4.504469 1.094475 2.900778 5.429990 3.986633 2.181059 6.746879 3.471022 7.114804 7.920121 8.511214 9.164400 5.563694 0.000000 3.678686 2.117332 8.326702 2.794437 3.357217 4.110587 4.350299 3.004484 1.104584 3.969833 5.218495 4.376841 5.471025 5.309724 6.271595 6.366758 7.663009 7.735914 5.378071 2.561663 0.000000 2.153241 2.103321 6.944381 3.402094 2.715791 4.393399 4.063577 4.164811 1.097992 2.708534 5.742788 5.540130 4.155285 6.202158 5.063002 4.954007 6.387087 6.305055 4.938769 3.986274 1.789372 0.000000 3.713356 2.129829 7.876903 2.896186 3.241692 4.135768 4.274844 3.220112 1.105914 3.820640 5.284971 4.577317 5.164451 5.447692 5.680273 6.242172 7.055092 7.497084 5.288107 2.854095 1.798496 1.805617 0.000000 6.641144 4.498070 7.532144 3.475548 4.278136 2.193512 2.975222 3.987543 5.901041 5.560841 1.095351 3.464087 5.896751 2.178122 5.567651 7.055356 6.494535 7.750011 3.032455 5.081944 6.207284 6.582144 6.243722 0.000000 7.633535 4.685497 10.612522 3.409436 5.678046 3.921063 5.320726 2.165567 5.223094 7.102834 3.448477 1.095731 8.181661 2.184840 8.266304 9.427369 9.553161 10.528233 6.165845 2.504967 4.955244 6.297140 5.192487 4.353946 0.000000 8.018938 5.278534 9.835582 3.902027 5.706088 3.430616 4.770308 3.455172 6.349431 7.158779 2.169087 2.184079 7.859129 1.095261 7.668279 9.090260 8.747691 9.961200 5.234512 4.357259 6.348864 7.294231 6.494160 2.510526 2.495605 0.000000 3.994971 4.035529 3.425863 4.525431 2.868904 3.897699 2.742719 5.824447 5.031246 2.838406 4.860093 6.465072 2.193337 6.061809 1.093857 3.435374 2.178112 3.862287 2.464450 6.502702 6.004386 4.970845 5.237606 4.913657 7.512839 6.901582 0.000000 2.595699 5.145999 3.433257 6.262070 4.058106 6.109578 4.796707 7.597394 5.516089 2.702311 7.369060 8.604861 2.177710 8.508901 3.426131 1.094051 3.858514 2.187583 4.646554 7.972357 6.153718 4.744738 6.256886 7.581660 9.631098 9.481049 4.350312 0.000000 5.751679 6.483176 2.089364 6.974505 5.195809 6.153687 4.935085 8.285769 7.430756 4.759653 6.892422 8.806724 3.440474 8.194497 2.185649 3.860233 1.095908 3.306210 4.231613 9.008570 8.403351 7.195464 7.661761 6.628938 9.860464 8.892518 2.519088 4.953433 0.000000 4.942349 7.211886 2.091605 8.172159 5.918611 7.692944 6.266420 9.575737 7.772460 4.697599 8.773403 10.423928 3.441580 10.071312 3.864617 2.184635 3.304867 1.095512 5.725898 10.091727 8.524108 7.068254 8.383474 8.711420 11.500600 10.938832 4.956675 2.539308 4.173541 0.000000 C15H12N2O 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 0 224.17329999999987 AuxInfo=1/0/N:9,14,12,11,8,15,16,17,18,7,13,6,4,5,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s2;s1s5;s6;s8;s10;s11s12;s13;s13;s3s15;s3s16;s7;s8;s9;s9;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9866522 0.2282736 0.1926508 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= 45564 LenC2= 7819 LenP2D= 25999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.73D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.272083286200 -762.348499421041 -0.076416134841 -762.420697927433 -0.072198506392 -761.818925376107 0.601772551326 -762.463651087672 -0.644725711566 -762.508824309717 -0.045173222044 -762.516937883219 -0.008113573502 -762.517393181447 -0.000455298228 -762.517448415709 -0.000055234262 -762.517459285719 -0.000010870010 -762.517490913706 -0.000031627987 -762.517490624494 0.000000289212 -762.517491124347 -0.000000499853 -762.517491214557 -0.000000090211 -762.517491267060 -0.000000052502 -762.517491268565 -0.000000001506 -762.517491268638 -0.000000000073 -762.517491268643 -0.000000000005 -762.517491269 18 7.587641532603e+02 -4.112510307802e+03 1.421781213514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 8.80D+02 1.60D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 2.35D+02 2.49D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.24D+00 9.53D-02. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 8.50D-04 4.16D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 2.14D-07 5.39D-05. 14 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 1.29D-11 3.01D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 2.33D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.519 -16.255 182.266 10.232 -4.107 93.480 565.110 -73.096 454.197 31.530 -16.987 165.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.300S 2018-04-12T21:22:01.000+02:00 -18.76214 -14.06451 -14.00937 -10.00401 -9.95894 -9.95292 -9.94646 -9.94491 -9.94381 -9.93532 -9.93035 -9.92603 -9.92215 -9.91997 -9.91912 -9.91902 -9.91841 -9.91291 -0.95674 -0.91728 -0.87323 -0.78168 -0.75895 -0.74175 -0.70335 -0.69272 -0.68162 -0.63937 -0.61798 -0.58506 -0.57715 -0.54765 -0.53732 -0.51346 -0.48104 -0.46819 -0.44845 -0.44495 -0.43107 -0.42573 -0.41143 -0.40290 -0.39973 -0.39424 -0.39037 -0.37975 -0.37320 -0.36783 -0.36064 -0.35336 -0.34499 -0.32856 -0.32676 -0.31200 -0.29944 -0.26674 -0.26256 -0.25114 -0.21994 -0.21650 -0.20890 -0.19952 -0.11710 -0.06924 -0.05929 -0.03339 -0.02221 0.02912 0.07366 0.07950 0.08625 0.08947 0.09680 0.10255 0.11380 0.11904 0.12853 0.13308 0.13805 0.13916 0.14370 0.14442 0.15733 0.16447 0.17706 0.18555 0.18954 0.20209 0.20389 0.21417 0.21780 0.22767 0.23775 0.24260 0.25240 0.25677 0.26898 0.27328 0.28146 0.28622 0.29066 0.29454 0.31063 0.31763 0.32229 0.32480 0.33212 0.33908 0.34197 0.35068 0.35897 0.36209 0.36397 0.37130 0.37485 0.38176 0.38789 0.39160 0.39948 0.40181 0.41208 0.41358 0.41882 0.42181 0.42936 0.43789 0.45337 0.47288 0.48101 0.48602 0.49019 0.50627 0.51575 0.51927 0.53323 0.56710 0.57691 0.58693 0.60031 0.60375 0.62076 0.62295 0.63062 0.64781 0.66446 0.67488 0.69550 0.70091 0.72699 0.73385 0.77419 0.78835 0.83098 0.84048 0.86201 0.88059 0.90761 0.91235 0.92006 0.92537 0.93308 0.95467 0.97036 0.97438 0.99804 1.01922 1.04808 1.05496 1.07755 1.08376 1.10275 1.11310 1.12651 1.15311 1.16758 1.17562 1.19816 1.25324 1.28426 1.29176 1.34379 1.37572 1.44804 1.48088 1.52904 1.67176 22.25760 22.39770 22.48606 22.50097 22.52034 22.55081 22.56322 22.57203 22.63361 22.64683 22.65958 22.67056 22.70950 22.73277 22.77612 31.49790 31.53203 41.54174 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 O N 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 -0.248261 -0.228443 0.003624 0.202244 0.285353 0.307726 -0.497872 -0.344028 -0.665896 0.013871 -0.413855 -0.220362 0.329969 -0.243951 -0.327338 -0.290902 -0.345201 -0.347753 0.291306 0.245909 0.232977 0.304543 0.231802 0.245187 0.227199 0.227931 0.268443 0.266243 0.244122 0.245413 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 O N N C C C C C C C C C C C C C C C -0.248261 -0.228443 0.003624 0.202244 0.285353 0.307726 -0.206566 -0.098119 0.103426 0.013871 -0.168668 0.006836 0.329969 -0.016020 -0.058896 -0.024658 -0.101079 -0.102340 0.00000 1.49122709e+00 -9.22149349e-02 2.15973368e-01 3.00519113e+02 -1.62553927e+01 1.82265648e+02 1.02317605e+01 -4.10685773e+00 9.34803465e+01 -8.7719 -0.0006 0.0002 0.0004 1.4647 4.3292 39.0385 54.0446 65.0718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0264 54.0163 65.0689 100.6168 118.0755 137.8497 171.0077 202.7885 249.2333 277.7803 287.6217 299.1572 358.6746 371.9566 419.8985 437.3651 495.0711 540.3627 566.6797 572.1964 580.4479 621.4866 659.4543 670.3016 721.3288 728.7879 747.8871 757.0046 764.6062 790.9510 833.3508 844.7014 861.5511 880.9668 895.3342 934.6945 944.0866 958.4703 975.8422 979.9700 981.2453 1008.5574 1061.7551 1084.3511 1096.8503 1125.3653 1130.1815 1139.0018 1165.1972 1177.4830 1216.6326 1242.8060 1261.0371 1296.8166 1322.4539 1327.2460 1338.3353 1380.4005 1398.5189 1414.4354 1423.4898 1456.8176 1460.2900 1471.0157 1484.9137 1497.1698 1504.7427 1527.5572 1555.7806 1577.1382 1578.6648 1626.2168 2983.6135 3066.1755 3131.0020 3133.5846 3134.7515 3139.5176 3140.7254 3155.0280 3166.0788 3168.1897 3171.7254 3227.1228 4.9020 3.9151 5.6283 3.9478 1.1872 3.2352 6.3599 5.6113 4.9803 4.6763 4.4092 3.7687 8.6646 2.5953 5.7343 3.1350 4.4896 5.5679 3.9467 4.3446 6.1604 4.7130 6.9455 6.7753 4.0779 4.9902 1.5697 2.0870 3.2875 4.6757 1.3602 1.7733 1.5821 4.6068 1.2836 3.7710 1.3793 6.2100 1.3977 1.3150 1.4830 2.1550 2.1913 1.5882 2.4474 1.3252 1.7265 2.1257 1.2047 1.3101 1.3051 2.0974 3.5244 6.5273 1.8267 1.8884 2.7538 3.7395 1.8579 4.6867 1.7342 2.6189 2.1782 1.7069 1.6714 1.1546 2.9697 6.8192 7.6891 6.2643 5.8641 7.2999 1.0369 1.1011 1.0852 1.0887 1.0985 1.0901 1.0895 1.0954 1.0952 1.1002 1.0971 1.0974 0.0044 0.0067 0.0140 0.0235 0.0098 0.0362 0.1096 0.1360 0.1823 0.2126 0.2149 0.1987 0.6568 0.2116 0.5957 0.3533 0.6483 0.9579 0.7467 0.8381 1.2229 1.0725 1.7796 1.7936 1.2501 1.5616 0.5173 0.7047 1.1324 1.7234 0.5565 0.7455 0.6919 2.1065 0.6063 1.9411 0.7243 3.3612 0.7842 0.7441 0.8413 1.2915 1.4555 1.1003 1.7348 0.9888 1.2993 1.6248 0.9637 1.0702 1.1382 1.9087 3.3021 6.4676 1.8822 1.9599 2.9061 4.1983 2.1410 5.5243 2.0705 3.2748 2.7367 2.1761 2.1714 1.5248 3.9618 9.3751 10.9653 9.1805 8.6105 11.3743 5.4387 6.0992 6.2680 6.2984 6.3601 6.3306 6.3317 6.4242 6.4684 6.5067 6.5024 6.7336 0.9330 0.3870 0.1763 2.8141 0.3321 2.1537 6.8832 4.3178 0.4062 1.2813 0.7470 6.4039 7.0803 0.2027 3.0467 9.3381 12.0247 3.9888 0.6651 6.4544 21.4146 2.0262 2.5998 29.2124 20.7301 10.4517 24.6210 76.1866 12.7571 0.8830 21.5555 36.2722 5.9509 2.2902 3.6654 59.0703 3.4326 3.5230 0.1777 0.0600 3.2770 3.4025 11.0010 2.0720 4.8409 6.8681 25.5603 3.4148 37.7081 20.0556 9.8010 86.2055 101.7030 0.5428 1.8718 10.7088 4.1888 49.9742 12.4848 58.3445 59.4837 71.9797 26.3586 40.5158 6.9925 34.7443 22.9458 268.6594 102.2236 0.7439 7.1359 26.1070 61.6825 24.0315 0.0544 17.1403 4.0109 16.7336 4.8480 24.7555 12.6552 33.8487 4.8904 1.0149 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