Gaussian 09 GINC-KIMIK2033 CBGUSER 000018548 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:10,15,13,14,11,8,9,7,12,4,6,3,5,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3/rA:30ONCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s5;s6;s6;s2;s7;s1s11;s8;s9;s13s14;s3;s4;s4;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31704.inp" -scrdir="/scratch/" chk=000018548.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018548 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 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 5 12 3 10 19 4 5 16 6 17 18 7 8 9 11 20 13 21 14 22 23 24 25 12 26 27 15 28 15 29 30 1.3362 1.3589 1.4689 1.4523 1.02 1.5519 1.522 1.1001 1.4915 1.0991 1.0992 1.3399 1.3948 1.395 1.4154 1.0802 1.3948 1.0863 1.3948 1.0868 1.0954 1.0955 1.0942 1.3754 1.0804 1.0803 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 10 2 2 2 4 4 5 3 3 3 6 6 17 1 1 3 4 4 8 5 5 11 6 6 13 6 6 14 2 2 2 23 23 24 7 7 12 1 1 11 8 8 15 9 9 15 13 13 14 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 10 19 19 4 5 16 5 16 16 6 17 18 17 18 18 3 7 7 8 9 9 11 20 20 13 21 21 14 22 22 23 24 25 24 25 25 12 26 26 11 27 27 15 28 28 15 29 29 14 30 30 104.5918 110.4934 109.0337 109.229 110.8402 110.592 108.2626 112.4415 106.9283 107.5662 113.9426 109.3214 110.0873 108.8992 109.2344 104.9631 114.2713 114.2391 131.4896 120.0022 119.9993 119.9986 104.4836 127.9573 127.5591 120.0076 120.9947 118.9934 119.9916 120.724 119.2842 112.2469 108.7684 112.7164 107.0924 109.538 106.1379 106.1137 127.6044 126.282 110.5719 115.6235 133.8045 119.995 119.9996 120.0053 120.0034 120.011 119.9856 120.0038 119.9965 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 10 10 10 19 19 19 3 3 3 19 19 19 2 2 2 5 5 5 16 16 16 2 2 4 4 16 16 3 3 17 17 18 18 1 1 3 3 4 4 9 9 4 4 8 8 5 5 20 20 6 6 21 21 6 6 22 22 7 7 26 26 8 8 28 28 9 9 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 5 5 12 12 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 3 7 11 27 4 5 16 4 5 16 23 24 25 23 24 25 6 17 18 6 17 18 6 17 18 1 7 1 7 1 7 8 9 8 9 8 9 11 20 11 20 13 21 13 21 14 22 14 22 12 26 12 26 15 28 15 28 15 29 15 29 1 27 1 27 14 30 14 30 13 30 13 30 -179.9874 -0.0028 0.0066 179.9735 175.0236 -59.5705 58.0422 54.966 -179.6281 -62.0154 -53.9003 -172.2196 70.3605 66.04 -52.2793 -169.6992 -175.7819 -53.693 61.113 59.8581 -178.053 -63.247 -57.9838 64.1051 178.9111 -64.028 115.9907 60.4689 -119.5124 177.9328 -2.0485 -89.9657 89.9979 147.7131 -32.3232 33.6026 -146.4337 -0.0019 -179.9707 179.9793 0.0106 179.9808 -0.7843 0.0171 179.2521 -179.973 -0.1276 -0.0093 179.8361 0.0058 -179.9732 179.9747 -0.0043 -0.0136 179.84 -179.2638 0.5898 -0.002 179.9668 -179.8496 0.1192 -0.0078 -179.9665 179.9715 0.0129 0.0023 179.9818 -179.8513 0.1281 0.0055 -179.974 -179.9634 0.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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= 7260 NPrTT= 36945 LenC2= 6812 LenP2D= 23079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.75D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00380 0.00503 0.00821 0.00971 0.01546 0.01590 0.01676 0.02110 0.02147 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02175 0.02361 0.02385 0.02639 0.04162 0.04489 0.04854 0.05485 0.05616 0.06301 0.07083 0.07676 0.09195 0.12208 0.12966 0.14543 0.15928 0.16000 0.16000 0.16000 0.16000 0.16007 0.16015 0.16066 0.16075 0.16134 0.17234 0.19277 0.21791 0.22002 0.22009 0.22279 0.23061 0.23503 0.24656 0.25090 0.26404 0.29254 0.30901 0.32738 0.33198 0.33788 0.33875 0.33978 0.34264 0.34355 0.34650 0.35196 0.35262 0.35273 0.35275 0.35345 0.35732 0.35954 0.36144 0.36451 0.37486 0.42179 0.42543 0.44221 0.46284 0.46420 0.46482 0.46535 0.46709 0.49148 0.53407 0.55468 RFO step: Lambda=-2.69548908D-07. 1 2 0.00145045 0.00000065 0.00000211 0.00000206 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 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 2.67511 2.65799 2.79903 2.78276 1.94117 2.95706 2.84535 2.11854 2.87197 2.09527 2.08695 2.61677 2.68147 2.68154 2.73996 2.05675 2.66977 2.07223 2.67125 2.07459 2.11302 2.08690 2.08693 2.61460 2.05655 2.05325 2.67277 2.07125 2.67233 2.07145 2.07104 1.86343 2.02615 1.94175 1.96993 1.88873 1.94246 1.95890 1.95380 1.88286 1.83694 1.98027 1.87539 1.87220 1.91159 1.94463 1.87554 2.05300 1.90268 2.32710 2.11016 2.10611 2.06671 1.87816 2.19207 2.21294 2.10884 2.08225 2.09209 2.11153 2.08325 2.08837 1.99474 1.90723 1.91459 1.88969 1.87568 1.87830 1.86130 2.21694 2.20494 1.91920 2.01821 2.34572 2.09842 2.09072 2.09404 2.09518 2.09344 2.09456 2.08570 2.09911 2.09837 -3.11767 -0.00293 0.00144 -3.13041 3.04813 -1.08126 0.97241 0.76347 2.91726 -1.31225 -0.98138 -3.10165 1.12620 1.28991 -0.83035 -2.88569 -3.00330 -0.88754 1.12455 1.13296 -3.03447 -1.02238 -0.88004 1.23571 -3.03538 -1.11682 2.05967 0.99937 -2.10732 3.04021 -0.06648 -1.52620 1.59322 2.66167 -0.50210 0.58897 -2.57480 0.00325 -3.13084 3.11214 -0.02195 3.11907 -0.02082 -0.00084 -3.14074 -3.11923 0.03186 0.00073 -3.13136 -0.00233 3.13962 3.13165 -0.00959 0.00016 3.13986 3.14005 -0.00343 0.00005 -3.13582 3.13211 -0.00376 0.00052 3.12982 -3.14142 -0.01212 0.00063 3.13796 -3.13906 -0.00174 -0.00074 -3.13806 3.13513 -0.00220 -0.00015 0.00005 0.00009 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00015 0.00003 0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00000 -0.00005 -0.00001 0.00001 0.00006 0.00002 -0.00002 0.00005 -0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00010 -0.00001 -0.00009 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00003 0.00023 0.00016 0.00015 -0.00014 0.00001 0.00000 0.00003 0.00006 0.00003 0.00007 -0.00001 0.00001 0.00010 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00005 -0.00002 0.00006 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00013 -0.00031 -0.00031 -0.00035 -0.00015 -0.00006 -0.00002 0.00011 0.00003 0.00010 0.00006 0.00010 0.00004 -0.00005 -0.00004 -0.00010 0.00003 0.00005 -0.00008 -0.00004 0.00001 0.00003 -0.00009 0.00009 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00006 -0.00008 -0.00004 0.00000 0.00007 -0.00001 0.00001 0.00005 -0.00006 -0.00010 0.00014 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00038 -0.00041 0.00078 0.00017 0.00037 0.00037 0.00044 0.00141 0.00141 0.00148 0.00036 0.00037 0.00046 -0.00068 -0.00067 -0.00058 0.00042 0.00046 0.00041 0.00053 0.00057 0.00052 0.00033 0.00037 0.00032 0.00016 0.00020 0.00000 0.00004 0.00016 0.00019 -0.00049 -0.00046 -0.00062 -0.00059 -0.00043 -0.00040 -0.00009 0.00019 -0.00013 0.00016 0.00006 0.00016 0.00004 0.00013 -0.00007 -0.00005 -0.00004 -0.00003 0.00057 0.00025 0.00028 -0.00004 0.00001 0.00006 -0.00008 -0.00003 0.00001 0.00006 -0.00001 0.00004 -0.00083 -0.00006 -0.00052 0.00025 -0.00005 0.00000 -0.00010 -0.00005 0.00004 -0.00001 -0.00001 -0.00005 -0.00026 0.00000 0.00003 -0.00003 -0.00011 -0.00005 -0.00001 0.00002 0.00017 -0.00007 -0.00002 0.00025 0.00006 0.00000 -0.00015 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00008 0.00007 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00042 0.00010 0.00032 -0.00003 -0.00006 -0.00009 0.00020 0.00021 -0.00023 0.00022 -0.00017 -0.00009 -0.00018 0.00007 0.00015 0.00025 0.00004 -0.00027 0.00007 0.00004 -0.00010 -0.00005 0.00010 -0.00005 0.00004 -0.00009 0.00005 0.00006 -0.00009 0.00003 -0.00010 0.00000 0.00000 0.00011 -0.00020 0.00021 -0.00002 -0.00003 0.00005 0.00007 0.00003 -0.00011 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00014 0.00043 -0.00002 -0.00003 -0.00044 -0.00024 -0.00062 -0.00140 -0.00120 -0.00158 0.00071 0.00064 0.00039 0.00158 0.00151 0.00126 0.00051 0.00030 0.00035 0.00047 0.00026 0.00031 0.00051 0.00030 0.00035 0.00022 -0.00052 0.00028 -0.00046 0.00050 -0.00024 0.00114 0.00133 0.00135 0.00153 0.00123 0.00142 -0.00065 -0.00033 0.00005 0.00037 0.00008 -0.00013 -0.00011 -0.00031 -0.00002 -0.00010 0.00016 0.00008 0.00063 0.00010 0.00030 -0.00023 -0.00005 -0.00011 0.00016 0.00010 -0.00007 -0.00014 0.00002 -0.00005 -0.00037 -0.00035 0.00016 0.00017 0.00014 -0.00004 0.00021 0.00003 -0.00009 0.00009 -0.00002 0.00016 -0.00057 -0.00003 0.00026 0.00013 0.00003 -0.00019 0.00000 0.00001 0.00020 0.00000 0.00001 0.00032 0.00005 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00003 0.00005 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00010 0.00013 -0.00019 -0.00001 -0.00018 -0.00012 -0.00011 0.00032 0.00024 -0.00013 0.00028 -0.00007 -0.00005 -0.00024 0.00003 0.00005 0.00028 0.00008 -0.00035 0.00003 0.00005 -0.00007 -0.00014 0.00019 -0.00005 0.00003 -0.00006 0.00003 0.00005 -0.00006 0.00001 -0.00003 -0.00008 -0.00005 0.00011 -0.00012 0.00019 -0.00001 0.00002 0.00000 -0.00002 0.00017 -0.00014 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00052 0.00002 0.00076 0.00014 -0.00007 0.00012 -0.00019 0.00002 0.00021 -0.00010 0.00107 0.00102 0.00085 0.00090 0.00084 0.00068 0.00094 0.00076 0.00076 0.00101 0.00083 0.00083 0.00084 0.00067 0.00066 0.00038 -0.00033 0.00028 -0.00043 0.00066 -0.00005 0.00065 0.00087 0.00072 0.00094 0.00080 0.00102 -0.00074 -0.00014 -0.00008 0.00053 0.00014 0.00003 -0.00007 -0.00018 -0.00009 -0.00016 0.00012 0.00005 0.00119 0.00035 0.00058 -0.00026 -0.00003 -0.00005 0.00008 0.00006 -0.00006 -0.00008 0.00001 -0.00002 -0.00120 -0.00042 -0.00036 0.00042 0.00009 -0.00004 0.00011 -0.00003 -0.00005 0.00009 -0.00002 0.00011 2.67454 2.65796 2.79929 2.78289 1.94120 2.95687 2.84535 2.11855 2.87217 2.09527 2.08695 2.61709 2.68153 2.68156 2.73991 2.05674 2.66977 2.07224 2.67127 2.07461 2.11306 2.08687 2.08698 2.61464 2.05658 2.05323 2.67279 2.07126 2.67233 2.07147 2.07105 1.86352 2.02627 1.94156 1.96992 1.88854 1.94234 1.95879 1.95412 1.88310 1.83682 1.98054 1.87532 1.87215 1.91135 1.94466 1.87559 2.05328 1.90276 2.32675 2.11019 2.10616 2.06664 1.87801 2.19226 2.21288 2.10887 2.08219 2.09212 2.11157 2.08319 2.08839 1.99471 1.90715 1.91454 1.88980 1.87555 1.87850 1.86129 2.21696 2.20493 1.91918 2.01838 2.34558 2.09844 2.09069 2.09405 2.09519 2.09340 2.09458 2.08567 2.09913 2.09838 -3.11819 -0.00291 0.00219 -3.13027 3.04805 -1.08114 0.97222 0.76348 2.91748 -1.31235 -0.98031 -3.10063 1.12706 1.29081 -0.82951 -2.88501 -3.00236 -0.88678 1.12531 1.13396 -3.03364 -1.02155 -0.87920 1.23638 -3.03472 -1.11644 2.05934 0.99966 -2.10775 3.04087 -0.06653 -1.52555 1.59408 2.66239 -0.50116 0.58977 -2.57378 0.00251 -3.13098 3.11207 -0.02142 3.11922 -0.02079 -0.00091 -3.14092 -3.11933 0.03170 0.00085 -3.13131 -0.00114 3.13997 3.13223 -0.00986 0.00013 3.13981 3.14013 -0.00337 -0.00001 -3.13590 3.13212 -0.00377 -0.00068 3.12940 3.14140 -0.01171 0.00073 3.13792 -3.13895 -0.00176 -0.00078 -3.13798 3.13511 -0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000028 0.006570 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.850871e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 5 12 3 10 19 4 5 16 6 17 18 7 8 9 11 20 13 21 14 22 23 24 25 12 26 27 15 28 15 29 30 1.4156 1.4065 1.4812 1.4726 1.0272 1.5648 1.5057 1.1211 1.5198 1.1088 1.1044 1.3847 1.419 1.419 1.4499 1.0884 1.4128 1.0966 1.4136 1.0978 1.1182 1.1043 1.1044 1.3836 1.0883 1.0865 1.4144 1.0961 1.4141 1.0962 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 5 3 3 10 2 2 2 4 4 5 3 3 3 6 6 17 1 1 3 4 4 8 5 5 11 6 6 13 6 6 14 2 2 2 23 23 24 7 7 12 1 1 11 8 8 15 9 9 15 13 13 14 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 10 19 19 4 5 16 5 16 16 6 17 18 17 18 18 3 7 7 8 9 9 11 20 20 13 21 21 14 22 22 23 24 25 24 25 25 12 26 26 11 27 27 15 28 28 15 29 29 14 30 30 106.7665 116.0896 111.2543 112.8688 108.2161 111.2949 112.2365 111.9446 107.8801 105.2491 113.461 107.4521 107.2694 109.5262 111.4194 107.4605 117.628 109.0155 133.3327 120.9032 120.6713 118.4137 107.6105 125.5961 126.7918 120.8276 119.3042 119.8681 120.9815 119.3613 119.655 114.2904 109.2764 109.6978 108.2713 107.4684 107.6189 106.6449 127.0216 126.3335 109.9623 115.6348 134.3997 120.2306 119.7897 119.9796 120.0448 119.9451 120.0093 119.5018 120.27 120.2278 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 10 10 10 19 19 19 3 3 3 19 19 19 2 2 2 5 5 5 16 16 16 2 2 4 4 16 16 3 3 17 17 18 18 1 1 3 3 4 4 9 9 4 4 8 8 5 5 20 20 6 6 21 21 6 6 22 22 7 7 26 26 8 8 28 28 9 9 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 5 5 12 12 3 3 3 3 3 3 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 3 7 11 27 4 5 16 4 5 16 23 24 25 23 24 25 6 17 18 6 17 18 6 17 18 1 7 1 7 1 7 8 9 8 9 8 9 11 20 11 20 13 21 13 21 14 22 14 22 12 26 12 26 15 28 15 28 15 29 15 29 1 27 1 27 14 30 14 30 13 30 13 -178.6295 -0.1677 0.0823 -179.3595 174.6448 -61.9517 55.7149 43.7435 167.1469 -75.1864 -56.2291 -177.7114 64.5267 73.9066 -47.5758 -165.3377 -172.0762 -50.8524 64.4319 64.9136 -173.8625 -58.5782 -50.4226 70.8012 -173.9145 -63.9893 118.0102 57.2599 -120.7406 174.1913 -3.8091 -87.445 91.2847 152.5022 -28.7681 33.7453 -147.525 0.1864 -179.3839 178.3126 -1.2576 178.7098 -1.1931 -0.048 -179.9509 -178.7188 1.8255 0.042 -179.4137 -0.1334 179.8868 179.4302 -0.5496 0.0093 179.9009 179.9117 -0.1967 0.0028 -179.6694 179.4569 -0.2152 0.0297 179.3253 180.0097 -0.6947 0.0363 179.7917 -179.8551 -0.0996 -0.0422 -179.7978 179.6297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 186.14519999999993 AuxInfo=1/0/N:10,15,13,14,11,8,9,7,12,4,6,3,5,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3/rA:30ONCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s5;s6;s6;s2;s7;s1s11;s8;s9;s13s14;s3;s4;s4;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933370 0.000000 2.402883 1.468893 0.000000 2.985642 2.487579 1.551907 0.000000 1.336176 2.459032 1.522023 2.555062 0.000000 3.587058 3.828402 2.551822 1.491528 3.067442 0.000000 2.247421 3.559680 2.610400 3.673718 1.339946 3.796873 0.000000 3.454663 4.673800 3.378502 2.500137 3.286317 1.394810 3.824684 0.000000 4.844257 4.621602 3.378900 2.500278 4.084372 1.395018 4.586097 2.416044 0.000000 3.475490 1.452267 2.400086 3.779342 2.868908 4.945877 3.541593 5.721018 5.628545 0.000000 2.247645 4.471203 3.688478 4.568539 2.178862 4.645041 1.415389 4.280341 5.608786 4.431630 0.000000 1.358950 4.135719 3.551522 4.202751 2.132373 4.500604 2.230596 4.053381 5.698692 4.358001 1.375373 0.000000 4.647735 5.977881 4.606796 3.781954 4.411792 2.416006 4.632230 1.394847 2.789872 6.943954 4.994884 4.982295 0.000000 5.756045 5.937064 4.606962 3.781957 5.034339 2.415987 5.278228 2.789637 1.394842 6.867853 6.171212 6.392696 2.415990 0.000000 5.674450 6.514326 5.111440 4.281226 5.170643 2.789699 5.298357 2.415832 2.416033 7.445555 5.901642 6.086118 1.394786 1.394905 0.000000 3.303469 2.093009 1.100113 2.147765 2.130140 2.753695 2.742355 3.756378 3.130773 2.613347 4.061509 4.261799 4.781058 4.306815 5.007697 0.000000 3.973893 2.686772 2.178352 1.099119 3.493460 2.120074 4.595894 3.337823 2.625801 4.022210 5.591293 5.242177 4.493039 3.992588 4.752549 2.495839 0.000000 2.743326 2.755629 2.188280 1.099246 2.835437 2.124441 4.078216 2.637432 3.336879 4.123359 4.682184 3.999417 4.002375 4.494122 4.758044 3.067176 1.743649 0.000000 3.858660 1.019987 2.043344 2.639571 3.341875 4.021858 4.423471 5.069717 4.607706 2.031050 5.429712 5.110023 6.347032 5.984386 6.733461 2.383759 2.400894 2.998724 0.000000 3.286761 4.011530 3.026455 4.136108 2.177829 4.106792 1.080232 4.295801 4.584518 3.818106 2.243716 3.282105 4.919001 5.172853 5.324297 2.740109 4.929725 4.755060 4.748362 0.000000 2.828779 4.586275 3.457617 2.724026 3.079081 2.164739 3.718212 1.086311 3.407061 5.618801 3.866848 3.350333 2.143494 3.875779 3.393361 4.093852 3.686718 2.467205 5.117052 4.425655 0.000000 5.339673 4.481304 3.447659 2.719594 4.459827 2.162460 5.013796 3.405705 1.086761 5.437504 6.187217 6.306484 3.876569 2.146992 3.396000 2.996825 2.448991 3.679217 4.257827 4.901832 4.314058 0.000000 4.102460 2.124481 2.635809 4.066173 3.181880 5.039113 3.564300 5.918812 5.477680 1.095363 4.664686 4.886416 7.020448 6.652644 7.341560 2.370220 4.234562 4.653217 2.452569 3.518306 5.993115 5.176640 0.000000 4.320845 2.081564 3.342873 4.558078 3.898147 5.843582 4.602407 6.665049 6.507347 1.095483 5.391761 5.207995 7.930800 7.798637 8.431759 3.574442 4.629148 4.793547 2.315916 4.881665 6.522127 6.220201 1.762177 0.000000 3.041315 2.129244 2.772379 4.212813 2.626051 5.263075 3.093461 5.798432 6.087144 1.094206 3.714414 3.654197 6.992718 7.233793 7.632179 3.123181 4.686856 4.424803 2.957440 3.508014 5.549307 6.064259 1.788512 1.750349 0.000000 3.287069 5.497971 4.719395 5.599034 3.231718 5.540097 2.244323 5.058262 6.414985 5.318028 1.080442 2.194932 5.562341 6.819322 6.434084 4.984040 6.624416 5.729472 6.456913 2.733168 4.665158 7.029172 5.464860 6.250114 4.524329 0.000000 2.069671 4.884615 4.447933 4.932114 3.133273 5.245056 3.302634 4.634635 6.518474 5.145028 2.261781 1.080298 5.516094 7.171892 6.738292 5.253228 5.959069 4.519935 5.845683 4.338618 3.755833 7.178128 5.790477 5.879063 4.389160 2.764025 0.000000 5.009270 6.748861 5.408881 4.652620 4.976657 3.400172 5.084213 2.154065 3.875931 7.673253 5.161588 5.105525 1.086061 3.400220 2.154071 5.671000 5.437693 4.703902 7.205225 5.446401 2.464453 4.962624 7.811402 8.667177 7.598305 5.585294 5.472816 0.000000 6.752258 6.684142 5.408582 4.652861 5.934221 3.400308 6.100573 3.875703 2.154187 7.549657 7.069869 7.388300 3.400074 1.086067 2.153973 4.948281 4.692702 5.437251 6.630291 5.847803 4.961831 2.469648 7.215106 8.450559 7.988647 7.671401 8.203989 4.296984 0.000000 6.628414 7.580324 6.162241 5.367252 6.139348 3.875724 6.131953 3.399998 3.400180 8.467939 6.648364 6.912775 2.153948 2.154089 1.086026 6.008182 5.817099 5.822708 7.804030 6.085280 4.287467 4.290840 8.319113 9.470443 8.622938 7.055314 7.522068 2.480859 2.480709 0.000000 0.9703498 0.4374580 0.3470803 -9.90186 -9.89984 -9.89792 -9.89603 -9.89468 -9.89424 -9.89391 -9.89195 -9.89091 -9.89048 -1.05561 -0.83698 -0.78174 -0.74077 -0.71871 -0.68813 -0.67336 -0.64461 -0.59449 -0.56669 -0.55163 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3.454814 6.334142 3.918231 2.178685 7.717026 7.342123 7.649817 3.438440 1.096165 2.179891 4.984275 4.770380 5.550005 6.654861 6.086903 5.014806 2.503921 7.485934 8.598032 8.143984 7.959017 8.473513 4.346540 0.000000 6.822602 7.654898 6.240793 5.467586 6.277606 3.947994 6.281544 3.445131 3.443769 8.673170 6.848187 7.138387 2.182714 2.182052 1.095945 5.988041 5.935431 5.968465 7.844630 6.200281 4.349108 4.347686 8.617826 9.649822 8.812597 7.259108 7.778247 2.514502 2.514117 0.000000 0.9144040 0.4218296 0.3285198 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= 176 177 177 177 177 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 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= 7260 NPrTT= 36945 LenC2= 6772 LenP2D= 22854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.07D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -633.190296457126 -633.272124372938 -0.081827915812 -633.416216919431 -0.144092546492 -633.231814443030 0.184402476400 -633.426003833407 -0.194189390377 -633.446000504654 -0.019996671247 -633.446098243252 -0.000097738599 -633.446108881510 -0.000010638257 -633.446210774823 -0.000101893314 -633.446209809820 0.000000965003 -633.446211521505 -0.000001711685 -633.446211534119 -0.000000012614 -633.446211571122 -0.000000037003 -633.446211571845 -0.000000000722 -633.446211571880 -0.000000000035 -633.446211571888 -0.000000000008 -633.446211571892 -0.000000000004 -633.446211572 17 6.313729204698e+02 -3.406030086904e+03 1.175426737557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59069013e-02 -1.46357704e-01 -6.61321093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006102157 0.003122361 0.034464285 -0.001105971 0.005217048 0.009461140 -0.006684538 0.009829384 0.002465753 0.008500960 -0.004796445 0.010538563 -0.030829649 -0.098605706 -0.007394816 0.010448593 -0.006877549 0.002808184 -0.001846983 0.012772788 -0.031982849 -0.000614459 0.009809849 0.004840559 -0.004258327 -0.005224502 -0.006675288 0.017804520 -0.009231026 0.002879675 0.007859315 0.027648812 -0.000016516 0.014885673 0.045247616 0.012687595 -0.001339592 0.010181180 0.003549886 -0.007503110 -0.005287493 -0.007685429 -0.011321172 0.006650567 -0.004294161 -0.006699175 0.002895703 -0.013372388 0.001895706 -0.007533926 -0.002649036 0.006803766 0.002552630 0.002038346 -0.003098645 -0.008530786 0.006250357 -0.001487521 -0.002479249 -0.003040946 0.006151046 0.000914627 0.003751022 0.002533611 -0.006797286 -0.000661123 -0.001261957 0.001207005 -0.015684675 0.005664196 -0.004524574 0.001507416 -0.001410331 0.006255567 -0.000067394 0.001042954 0.004768312 -0.001617443 0.001792319 0.004250616 0.001747480 -0.001297274 0.006343383 0.002157577 -0.004854214 -0.003002184 -0.004060121 -0.005871898 0.003223280 -0.001945650 0.098605706 0.014628252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.467419876932 -633.467432836204 -0.000012959272 -633.467431356235 0.000001479969 -633.467433101712 -0.000001745477 -633.467433139091 -0.000000037379 -633.467433141440 -0.000000002350 -633.467433141730 -0.000000000289 -633.467433141734 -0.000000000005 -633.467433141753 -0.000000000019 -633.467433142 9 6.302299448703e+02 -3.366045018768e+03 1.156225167394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819200 -13.978880 -9.948571 -9.947102 -9.942205 -9.909819 -9.906320 -9.904625 -9.901975 -9.900879 -9.900785 -9.900367 -9.900231 -9.899515 -9.896826 -1.006588 -0.823556 -0.771833 -0.724035 -0.713070 -0.680165 -0.667814 -0.641831 -0.592055 -0.568084 -0.540891 -0.536059 -0.519584 -0.487892 -0.463197 -0.453523 -0.438368 -0.412326 -0.411471 -0.392735 -0.384133 -0.379367 -0.370917 -0.365313 -0.359636 -0.354390 -0.348105 -0.335128 -0.323642 -0.315059 -0.311401 -0.301156 -0.291495 -0.289206 -0.242788 -0.220611 -0.213662 -0.198591 -0.165785 -0.035564 -0.032484 -0.026745 0.026708 0.063303 0.081343 0.093614 0.102884 0.107877 0.114216 0.120308 0.123621 0.134395 0.135338 0.140497 0.144325 0.150854 0.155604 0.161794 0.163733 0.176507 0.177843 0.187665 0.190485 0.193195 0.208273 0.218548 0.230317 0.241708 0.243690 0.261166 0.265875 0.272368 0.278796 0.286376 0.301253 0.305576 0.314964 0.324755 0.332228 0.341250 0.345420 0.351205 0.357535 0.362958 0.367006 0.371925 0.376655 0.380618 0.393697 0.402310 0.403761 0.418119 0.421504 0.432702 0.438954 0.450005 0.460496 0.469197 0.484439 0.495937 0.504605 0.515644 0.542632 0.557565 0.566657 0.593448 0.609486 0.624087 0.627130 0.630655 0.655095 0.657635 0.680627 0.690629 0.739982 0.742273 0.764647 0.792308 0.803043 0.820767 0.869800 0.883347 0.896403 0.907945 0.918732 0.930031 0.934733 0.968605 0.995463 1.027107 1.038873 1.062145 1.087641 1.092661 1.112347 1.122268 1.134546 1.136908 1.144596 1.176139 1.199459 1.244358 1.278050 1.304065 1.349606 1.366020 1.386284 1.483580 1.549021 1.795233 22.322538 22.383314 22.451973 22.535859 22.559173 22.562226 22.596636 22.637271 22.676671 22.681168 22.684966 22.730782 22.786703 31.513453 41.539680 29.115644 22.049154 15.955237 15.956600 15.959045 15.955681 15.958507 15.955951 15.955974 15.954786 15.956038 15.956058 15.955064 15.956046 15.954731 2.484564 1.735756 1.487901 1.801749 1.550746 1.701978 1.604836 1.622463 1.524869 1.492013 1.441564 1.601566 1.460725 1.554483 1.204024 1.034879 1.190737 1.278449 1.349813 1.359129 1.278629 1.469936 1.387144 1.276941 1.254169 1.233461 1.321414 1.270193 1.429930 1.235245 1.661395 1.494531 1.480257 1.372307 1.582215 1.132380 1.205953 1.296097 1.656015 1.543382 1.420430 1.672421 1.491200 1.446745 1.509022 1.452221 1.344886 1.245052 1.199735 1.191765 1.322450 1.166607 1.139729 1.380497 1.400243 1.431323 1.113913 1.362968 1.280659 1.146765 1.386766 1.415956 1.382094 1.316342 1.532812 1.129211 1.115110 1.220308 1.196442 1.484794 1.179902 1.366813 1.335628 1.348205 1.406926 1.621404 1.598142 1.880866 1.752685 1.483668 1.934442 1.455317 1.708327 1.915758 1.660237 1.823090 1.903083 1.632125 1.809557 1.919553 1.842860 1.904464 1.799503 1.930021 1.616072 2.276499 2.268715 1.942261 2.051543 2.071796 2.008462 1.931823 2.214075 2.036248 2.214404 2.325935 2.209445 2.958007 2.307492 2.897590 2.102275 1.836448 2.328321 2.233206 2.535000 2.499356 2.615089 2.607135 2.512957 2.450563 2.695556 2.789862 2.928817 3.011122 2.922386 2.876675 2.875240 2.956502 2.879037 3.024784 2.830002 2.872795 2.783703 2.727424 2.656414 2.655984 2.675536 2.759586 2.747040 2.561082 2.834215 2.676474 2.766633 2.954863 2.861443 2.945166 2.829259 3.079774 3.382986 5.433655 57.408939 57.402353 57.402429 57.408262 57.400651 57.402125 57.405360 57.402091 57.382917 57.392085 57.394066 57.389152 57.382370 80.072468 105.842162 6.302299448703D+02 PT1514.200S 2017-04-25T07:50:57.000+02:00 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 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 -0.174137 -0.268164 -0.233558 -0.629318 0.429985 0.514833 -0.451392 -0.403319 -0.438723 -0.668085 -0.287425 -0.227004 -0.240504 -0.235869 -0.248158 0.227921 0.202098 0.251093 0.250103 0.269327 0.252979 0.236822 0.191024 0.224931 0.251834 0.257019 0.257716 0.229655 0.227393 0.230924 0.00000 -9.90982 -9.90632 -9.90462 -9.90197 -9.90088 -9.90079 -9.90037 -9.90023 -9.89952 -9.89683 -1.00659 -0.82356 -0.77183 -0.72403 -0.71307 -0.68016 -0.66781 -0.64183 -0.59205 -0.56808 -0.54089 -0.53606 -0.51958 -0.48789 -0.46320 -0.45352 -0.43837 -0.41233 -0.41147 -0.39274 -0.38413 -0.37937 -0.37092 -0.36531 -0.35964 -0.35439 -0.34810 -0.33513 -0.32364 -0.31506 -0.31140 -0.30116 -0.29150 -0.28921 -0.24279 -0.22061 -0.21366 -0.19859 -0.16579 -0.03556 -0.03248 -0.02675 0.02671 0.06330 0.08134 0.09361 0.10288 0.10788 0.11422 0.12031 0.12362 0.13439 0.13534 0.14050 0.14432 0.15085 0.15560 0.16179 0.16373 0.17651 0.17784 0.18766 0.19049 0.19320 0.20827 0.21855 0.23032 0.24171 0.24369 0.26117 0.26588 0.27237 0.27880 0.28638 0.30125 0.30558 0.31496 0.32476 0.33223 0.34125 0.34542 0.35120 0.35754 0.36296 0.36701 0.37192 0.37666 0.38062 0.39370 0.40231 0.40376 0.41812 0.42150 0.43270 0.43895 0.45000 0.46050 0.46920 0.48444 0.49594 0.50460 0.51564 0.54263 0.55756 0.56666 0.59345 0.60949 0.62409 0.62713 0.63065 0.65509 0.65763 0.68063 0.69063 0.73998 0.74227 0.76465 0.79231 0.80304 0.82077 0.86980 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13240 0.85924 0.95694 0.90427 1.19111 1.04928 1.17529 0.42455 0.21496 0.33177 1.15933 0.83105 0.82975 0.76871 0.93348 0.96984 1.14515 0.11142 0.19294 0.38513 1.17437 0.81404 0.73166 0.60732 0.83611 0.83991 0.91600 0.01126 0.09292 0.16193 1.17426 0.81411 0.72099 0.71530 0.86211 0.91216 0.90170 0.11518 0.21872 0.19363 1.17447 0.81393 0.77320 0.32444 0.84278 0.91391 0.76219 0.20360 -0.16113 -0.07038 1.17441 0.81398 0.75617 0.38983 0.87308 0.89772 0.80497 -0.07499 -0.18835 0.05500 1.17433 0.81421 0.74837 0.53938 0.81849 0.87946 0.94170 0.24798 0.05559 0.21425 1.17440 0.81402 0.75385 0.55501 0.89375 0.90019 0.81597 0.13573 0.09810 0.24736 1.17440 0.81404 0.75126 0.55476 0.88358 0.91549 0.81080 0.09140 0.22421 0.20580 1.17427 0.81444 0.73235 0.69242 0.84391 0.95464 0.88091 0.13003 0.24327 0.17188 1.17437 0.81426 0.75433 0.47720 0.81260 0.91937 0.89508 0.24726 0.14856 0.02028 1.17446 0.81417 0.77189 0.45837 0.85426 0.73435 0.95479 0.23127 0.07124 0.12003 1.17442 0.81414 0.75537 0.52152 0.87969 0.91897 0.80451 0.03046 0.16485 0.16766 1.17442 0.81415 0.75540 0.51747 0.88949 0.90199 0.81147 0.12028 0.02481 0.21930 1.17442 0.81418 0.75460 0.53490 0.89597 0.89908 0.80775 0.15096 0.03607 0.17628 0.51179 0.26449 0.51344 0.29395 0.50950 0.23304 0.50651 0.23585 0.51213 0.22918 0.51525 0.23867 0.51673 0.25596 0.51095 0.30066 0.51277 0.26763 0.51226 0.23960 0.51092 0.23894 0.51093 0.23328 0.51637 0.25964 0.51648 0.26136 0.51618 0.25768 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 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 -0.239816 -0.326795 -0.185515 -0.628161 0.423003 0.498175 -0.433743 -0.388393 -0.425741 -0.638134 -0.263315 -0.184823 -0.231591 -0.228782 -0.244212 0.223716 0.192607 0.257457 0.257643 0.258689 0.246086 0.227315 0.188388 0.219605 0.248133 0.250134 0.255784 0.223981 0.222166 0.226140 0.00000 -1.86380906e-02 -1.39000968e-01 -5.85212527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0474 -0.3533 -1.4875 1.5296 -88.8337 -75.6046 -89.4035 0.0756 0.2603 3.3573 -4.2197 9.0093 -4.7896 0.0756 0.2603 3.3573 -31.0876 7.6704 2.0285 11.5589 11.0091 -19.1884 -0.0099 11.3632 5.4826 -0.1928 -2957.9830 -1169.0228 -388.3931 -38.9606 86.9613 29.9042 -21.2893 -0.3389 -17.5330 -642.5297 -593.5265 -267.4925 31.5554 12.6562 32.8674 0 -633.4674331 4.31E-9 5.892E-5 -3.1372768,6.6981955,-3.5609187,0.0562298,0.1935508,2.4961024 C01 [X(C13H15N1O1)] -0.0186381 -0.139001 -0.5852125 @ -0.000110366 -0.000052961 -0.000140719 0.000036179 -0.000035602 0.000037597 -0.000145166 0.000081144 -0.000048226 0.000065025 -0.000055260 0.000044093 0.000048817 -0.000054828 0.000340689 -0.000008962 -0.000040449 -0.000009045 0.000098323 0.000102847 -0.000146688 -0.000038915 0.000049350 -0.000013358 -0.000036448 0.000017497 0.000005947 0.000120682 -0.000064928 -0.000017059 -0.000129643 -0.000040457 0.000034802 0.000115008 0.000024074 -0.000034730 0.000010246 -0.000021188 0.000004646 0.000004816 0.000004511 0.000013888 -0.000003516 -0.000002274 -0.000005396 0.000027055 0.000014206 -0.000010310 -0.000002309 0.000012175 -0.000031686 0.000016081 0.000010428 -0.000019313 -0.000005999 0.000006222 0.000011940 -0.000003090 0.000008417 -0.000001580 0.000007762 -0.000014033 0.000006435 0.000009170 -0.000010370 0.000006525 -0.000012238 0.000033076 -0.000013988 -0.000043610 0.000003631 0.000001135 -0.000015001 0.000029286 -0.000014129 -0.000010420 0.000010063 -0.000006862 0.000008163 -0.000001576 -0.000008350 0.000001106 -0.000000593 0.000008559 0.000001618 -0.000007627 -0.000000747 -0.000004367 -0.000004781 0.000005933 186.14519999999993 AuxInfo=1/0/N:10,15,13,14,11,8,9,7,12,4,6,3,5,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3/rA:30ONCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s5;s6;s6;s2;s7;s1s11;s8;s9;s13s14;s3;s4;s4;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000018548 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:10,15,13,14,11,8,9,7,12,4,6,3,5,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3/rA:30ONCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s5;s6;s6;s2;s7;s1s11;s8;s9;s13s14;s3;s4;s4;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32266.inp" -scrdir="/scratch/" chk=000018548-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 000018548 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 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 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 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 (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| 0.000372 0.000069 0.050326 0.014572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.050962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.1224470800 180 420 180 54 54 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 0 186.14519999999993 AuxInfo=1/0/N:10,15,13,14,11,8,9,7,12,4,6,3,5,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3/rA:30ONCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s5;s6;s6;s2;s7;s1s11;s8;s9;s13s14;s3;s4;s4;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041356 0.000000 2.499583 1.481183 0.000000 3.042415 2.468116 1.564806 0.000000 1.415607 2.465949 1.505696 2.544946 0.000000 3.697235 3.839373 2.579140 1.519782 3.116083 0.000000 2.280091 3.631512 2.654465 3.723134 1.384733 3.886119 0.000000 3.559231 4.726462 3.410689 2.557023 3.326716 1.418974 3.840412 0.000000 5.005711 4.644578 3.441835 2.554121 4.191669 1.419012 4.764988 2.437890 0.000000 3.683379 1.472572 2.506153 3.837508 3.021790 5.064469 3.780558 5.879326 5.767580 0.000000 2.285057 4.596324 3.780958 4.647986 2.287933 4.770482 1.449924 4.341076 5.817103 4.716187 0.000000 1.406547 4.292084 3.678833 4.300529 2.265190 4.646840 2.272850 4.169930 5.906666 4.637523 1.383588 0.000000 4.784835 6.041794 4.653884 3.857768 4.489732 2.462534 4.682272 1.412779 2.818394 7.125561 5.092924 5.133388 0.000000 5.943742 5.979365 4.678556 3.857791 5.166373 2.465125 5.469297 2.822089 1.413565 7.034859 6.401614 6.626274 2.443387 0.000000 5.855767 6.579558 5.181662 4.371648 5.294254 2.852053 5.436562 2.451222 2.449415 7.636970 6.087408 6.298515 1.414370 1.414137 0.000000 3.388064 2.169680 1.121081 2.186928 2.100449 2.739917 2.752688 3.703469 3.165796 2.792442 4.116838 4.359154 4.725497 4.317904 4.985030 0.000000 4.019715 2.605869 2.172251 1.108770 3.472543 2.159989 4.652127 3.419285 2.679523 3.989684 5.674434 5.335592 4.594089 4.074227 4.860119 2.557225 0.000000 2.690085 2.712957 2.166627 1.104363 2.748762 2.180648 4.035737 2.736790 3.416142 4.122796 4.660339 3.994424 4.124014 4.605700 4.891992 3.080852 1.784320 0.000000 3.907001 1.027222 2.086193 2.560886 3.356377 3.984052 4.546241 5.064649 4.603447 2.097465 5.566167 5.225893 6.361277 6.001302 6.762525 2.583364 2.247325 2.865810 0.000000 3.330326 4.075583 3.058814 4.190557 2.203761 4.186004 1.088384 4.279095 4.766667 4.054616 2.275327 3.326865 4.925120 5.356487 5.430606 2.731649 4.999217 4.728175 4.907575 0.000000 2.857945 4.631182 3.458263 2.758344 3.049698 2.176956 3.626839 1.096576 3.432301 5.752346 3.812680 3.373585 2.177490 3.918661 3.443235 4.013845 3.755360 2.543847 5.093975 4.309613 0.000000 5.501662 4.485588 3.518452 2.755152 4.575365 2.178638 5.234428 3.433831 1.097824 5.553260 6.427657 6.526832 3.916182 2.176929 3.441694 3.096319 2.463423 3.729750 4.246712 5.149636 4.340690 0.000000 4.386892 2.184820 2.824489 4.224760 3.423024 5.260134 3.907871 6.165229 5.724231 1.118164 5.035026 5.237412 7.290581 6.922221 7.628158 2.647179 4.299819 4.750874 2.614723 3.872197 6.203297 5.406094 0.000000 4.463567 2.112284 3.438055 4.575990 4.018019 5.924657 4.830989 6.784609 6.619154 1.104339 5.652016 5.435382 8.078383 7.940984 8.595099 3.787913 4.558502 4.735175 2.377500 5.139862 6.613802 6.313217 1.801149 0.000000 3.214908 2.117626 2.809250 4.235181 2.730796 5.353649 3.264614 5.928589 6.204481 1.104354 3.962537 3.911400 7.151593 7.383788 7.805060 3.193086 4.634515 4.386348 2.986050 3.656958 5.651351 6.162471 1.791994 1.782542 0.000000 3.335776 5.628066 4.809984 5.682677 3.340930 5.667131 2.277460 5.113576 6.628777 5.613302 1.088281 2.209733 5.653592 7.057620 6.621092 5.028114 6.713574 5.717464 6.607937 2.757054 4.608848 7.281408 5.841031 6.535997 4.787103 0.000000 2.116905 5.052915 4.585042 5.038380 3.266997 5.403900 3.352336 4.786331 6.730321 5.417665 2.280020 1.086535 5.706378 7.417396 6.977182 5.362200 6.057472 4.532220 5.948095 4.390442 3.837817 7.392098 6.126911 6.091298 4.652265 2.790407 0.000000 5.127878 6.822933 5.452724 4.731965 5.041823 3.451680 5.087834 2.176218 3.914438 7.862771 5.208013 5.222530 1.096058 3.438109 2.179693 5.602443 5.547919 4.830054 7.225197 5.397445 2.503423 5.012224 8.082881 8.822141 7.765458 5.618526 5.642978 0.000000 6.958529 6.724786 5.490849 4.731733 6.087368 3.454814 6.334143 3.918231 2.178685 7.717026 7.342123 7.649818 3.438441 1.096165 2.179892 4.984275 4.770381 5.550005 6.654862 6.086904 5.014807 2.503921 7.485934 8.598032 8.143984 7.959017 8.473514 4.346541 0.000000 6.822602 7.654898 6.240792 5.467586 6.277605 3.947993 6.281544 3.445131 3.443769 8.673170 6.848187 7.138387 2.182714 2.182052 1.095944 5.988040 5.935431 5.968464 7.844631 6.200282 4.349108 4.347685 8.617826 9.649822 8.812597 7.259108 7.778247 2.514502 2.514117 0.000000 C13H15NO 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 0 186.14519999999993 AuxInfo=1/0/N:10,15,13,14,11,8,9,7,12,4,6,3,5,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3/rA:30ONCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s4;s5;s6;s6;s2;s7;s1s11;s8;s9;s13s14;s3;s4;s4;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9144039 0.4218295 0.3285198 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= 7260 NPrTT= 36945 LenC2= 6772 LenP2D= 22854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.07D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -633.237655184165 -633.307834629651 -0.070179445486 -633.433886397506 -0.126051767855 -633.197227532465 0.236658865041 -633.440401958620 -0.243174426155 -633.467266915422 -0.026864956802 -633.467409087650 -0.000142172228 -633.467427459139 -0.000018371489 -633.467428116240 -0.000000657101 -633.467449140989 -0.000021024748 -633.467449332947 -0.000000191959 -633.467449326867 0.000000006080 -633.467449451666 -0.000000124798 -633.467449457926 -0.000000006260 -633.467449458512 -0.000000000586 -633.467449458537 -0.000000000025 -633.467449458554 -0.000000000017 -633.467449459 17 6.302298270264e+02 -3.366044743373e+03 1.156225019808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663822. 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= 16290 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= 7.32D-15 1.08D-09 XBig12= 2.65D+02 7.99D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.32D-15 1.08D-09 XBig12= 6.10D+01 1.88D+00. 90 vectors produced by pass 2 Test12= 7.32D-15 1.08D-09 XBig12= 2.47D-01 5.70D-02. 90 vectors produced by pass 3 Test12= 7.32D-15 1.08D-09 XBig12= 6.22D-05 7.95D-04. 53 vectors produced by pass 4 Test12= 7.32D-15 1.08D-09 XBig12= 7.81D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 7.32D-15 1.08D-09 XBig12= 7.36D-13 1.40D-07. 3 vectors produced by pass 6 Test12= 7.32D-15 1.08D-09 XBig12= 3.31D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.973 3.165 156.051 16.440 -5.681 109.535 235.186 4.213 296.501 52.065 -15.550 222.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1667.300S 2017-04-25T07:58:04.000+02:00 -18.81920 -13.97889 -9.94857 -9.94711 -9.94221 -9.90982 -9.90632 -9.90463 -9.90197 -9.90088 -9.90079 -9.90037 -9.90023 -9.89952 -9.89683 -1.00659 -0.82356 -0.77183 -0.72404 -0.71307 -0.68017 -0.66781 -0.64183 -0.59206 -0.56809 -0.54089 -0.53606 -0.51958 -0.48789 -0.46320 -0.45353 -0.43837 -0.41233 -0.41147 -0.39274 -0.38413 -0.37937 -0.37092 -0.36531 -0.35964 -0.35439 -0.34811 -0.33513 -0.32364 -0.31506 -0.31140 -0.30116 -0.29149 -0.28921 -0.24279 -0.22061 -0.21366 -0.19859 -0.16579 -0.03556 -0.03248 -0.02675 0.02671 0.06330 0.08134 0.09361 0.10288 0.10787 0.11421 0.12031 0.12362 0.13439 0.13534 0.14049 0.14432 0.15085 0.15560 0.16179 0.16373 0.17651 0.17784 0.18766 0.19049 0.19320 0.20827 0.21855 0.23032 0.24171 0.24369 0.26116 0.26587 0.27234 0.27879 0.28637 0.30123 0.30557 0.31496 0.32475 0.33223 0.34126 0.34542 0.35121 0.35753 0.36295 0.36700 0.37193 0.37664 0.38062 0.39367 0.40232 0.40373 0.41810 0.42149 0.43269 0.43893 0.45000 0.46049 0.46919 0.48443 0.49594 0.50460 0.51564 0.54261 0.55756 0.56665 0.59344 0.60949 0.62408 0.62713 0.63065 0.65509 0.65764 0.68066 0.69063 0.73998 0.74228 0.76465 0.79231 0.80304 0.82077 0.86981 0.88335 0.89640 0.90794 0.91873 0.93003 0.93473 0.96860 0.99546 1.02711 1.03887 1.06214 1.08765 1.09266 1.11233 1.12226 1.13453 1.13691 1.14460 1.17614 1.19946 1.24435 1.27805 1.30407 1.34960 1.36601 1.38629 1.48358 1.54902 1.79522 22.32254 22.38331 22.45197 22.53586 22.55917 22.56222 22.59663 22.63727 22.67667 22.68117 22.68496 22.73078 22.78670 31.51345 41.53968 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 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 -0.239788 -0.326826 -0.185354 -0.628259 0.422895 0.498138 -0.433764 -0.388418 -0.425660 -0.638132 -0.263327 -0.184803 -0.231578 -0.228801 -0.244200 0.223680 0.192632 0.257471 0.257648 0.258710 0.246110 0.227297 0.188389 0.219604 0.248137 0.250143 0.255775 0.223976 0.222170 0.226134 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 O N C C C C C C C C C C C C C -0.239788 -0.069178 0.038326 -0.178156 0.422895 0.498138 -0.175054 -0.142308 -0.198363 0.017999 -0.013184 0.070972 -0.007603 -0.006631 -0.018066 0.00000 1.73066907e-02 -1.71332310e-01 5.76605280e-01 1.52972638e+02 3.16516535e+00 1.56050517e+02 1.64397644e+01 -5.68126363e+00 1.09534915e+02 -9.0408 0.0001 0.0005 0.0008 1.9533 6.9745 30.0785 43.4828 49.2782 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 29.8845 43.1242 49.2569 59.0277 93.2922 127.2522 167.6004 191.3804 228.2875 256.0732 307.8533 346.8724 405.4957 429.5277 438.1266 532.6568 573.7730 591.2499 596.3027 617.9727 656.6819 705.6346 719.1030 725.2953 764.4181 814.3470 818.4210 855.4778 868.3576 874.3520 879.5860 917.0044 924.4209 973.5426 978.2319 990.4263 994.5654 1005.2984 1018.8099 1028.3300 1046.7812 1080.9769 1104.1983 1128.5090 1132.7419 1149.0071 1170.6491 1174.8165 1188.1375 1208.7000 1217.8205 1228.8814 1282.5872 1309.2355 1323.0917 1331.0766 1369.3320 1382.8300 1434.6206 1439.7473 1447.8791 1464.4296 1470.9110 1484.6184 1489.3903 1496.0356 1589.3458 1593.2917 1615.0171 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