Gaussian 09 GINC-KIMIK2125 CBGUSER 000087388 EM64L-G09RevD.01 15-Jun-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 192.17119999999994 0 1 AuxInfo=1/0/N:16,13,15,14,11,10,12,8,7,6,9,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s7;s2;s4;s8s9;s5;s10;s11s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21664.inp" -scrdir="/scratch/" chk=000087388.chk nprocshared=8 mem=31GB #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 000087388 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 16 16 16 2 3 8 4 10 6 7 5 11 6 13 17 9 18 12 19 12 16 14 20 15 21 22 23 24 25 15 26 27 28 29 30 1.4399 1.4193 1.4175 1.4195 1.4176 1.3974 1.4054 1.3972 1.4054 1.391 1.499 1.0893 1.3914 1.0893 1.3975 1.0869 1.3863 1.4908 1.3973 1.087 1.3914 1.0871 1.0868 1.0952 1.0959 1.0952 1.3861 1.0861 1.0858 1.0953 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 3 3 9 1 1 12 7 7 12 2 2 14 4 4 15 8 8 9 5 5 5 23 23 24 10 10 15 11 11 14 9 9 9 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 8 8 4 10 10 6 7 7 5 11 11 6 13 13 5 17 17 9 18 18 12 19 19 12 16 16 14 20 20 15 21 21 9 22 22 23 24 25 24 25 25 15 26 26 14 27 27 28 29 30 29 30 30 119.2137 124.114 116.6724 119.1768 124.1534 116.6697 119.9296 120.586 119.4843 119.9519 120.5755 119.4727 120.8634 122.4089 116.7276 120.8646 119.4408 119.6946 121.0257 119.8944 119.0798 122.1632 121.1124 116.7244 119.5716 120.2418 120.1867 122.1723 121.1144 116.7133 121.0243 122.1973 116.7785 119.9812 119.1883 120.8304 110.6397 112.1142 110.6463 106.7434 109.8181 106.729 119.9768 119.9201 120.1031 119.5815 120.1933 120.2252 110.9985 110.0863 111.3325 108.7765 106.9762 108.5672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 8 8 2 2 8 8 2 2 3 3 1 1 10 10 1 1 4 4 1 1 7 7 1 1 6 6 2 2 11 11 2 2 5 5 4 4 13 13 4 4 4 6 6 6 3 3 18 18 1 1 19 19 7 7 16 16 7 7 7 12 12 12 2 2 20 20 4 4 21 21 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 2 2 2 2 3 3 3 3 8 8 8 8 4 4 4 4 10 10 10 10 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 4 10 4 10 6 7 6 7 12 19 12 19 5 11 5 11 14 20 14 20 5 17 5 17 9 18 9 18 6 13 6 13 15 21 15 21 3 17 3 17 23 24 25 23 24 25 12 16 12 16 9 22 9 22 8 22 8 22 28 29 30 28 29 30 15 26 15 26 14 27 14 27 11 27 11 27 0.0092 -179.9951 179.9995 -0.0049 0.0 -179.9953 -179.991 0.0138 179.9955 -0.0266 -0.014 179.9639 -0.0092 179.9861 179.9949 -0.0099 -179.9954 0.0071 0.0004 -179.9971 -0.0096 179.994 179.9857 -0.0107 -0.0001 -179.8969 -179.9953 0.1078 -0.0003 -179.968 -179.9955 0.0367 0.0052 -179.9974 -179.9996 -0.0022 0.0098 -179.9937 179.9794 -0.0242 60.9605 179.9956 -60.9829 -119.0086 0.0266 119.0481 -0.0143 179.9869 179.8834 -0.1154 0.0002 179.8891 -179.9786 -0.0897 0.0142 -179.8728 -179.987 0.126 -34.8287 85.6663 -153.8837 145.1726 -94.3325 26.1175 0.0141 179.995 -179.9882 -0.0074 0.0095 179.9979 -179.988 0.0004 -0.0189 179.9926 -179.9997 0.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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= 7750 NPrTT= 39718 LenC2= 7181 LenP2D= 24306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.62D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00773 0.01303 0.01598 0.01716 0.01785 0.01835 0.01906 0.01947 0.01986 0.01995 0.02007 0.02061 0.02079 0.02104 0.02118 0.02133 0.02162 0.02179 0.02191 0.02202 0.02237 0.02276 0.07026 0.07093 0.07208 0.07264 0.14396 0.15572 0.15748 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16080 0.16101 0.16186 0.16339 0.21741 0.22003 0.22361 0.23234 0.23390 0.23908 0.24433 0.24646 0.24913 0.24987 0.27307 0.32361 0.33518 0.34139 0.34203 0.34213 0.34217 0.34401 0.34554 0.34786 0.34918 0.35161 0.35166 0.35197 0.35283 0.35310 0.35525 0.37266 0.37614 0.39204 0.40588 0.41321 0.42046 0.43231 0.44859 0.45302 0.45475 0.45768 0.46103 0.46173 0.46769 0.47380 0.50974 RFO step: Lambda=-1.53048743D-08. 1 2 3 0.00132330 0.00000298 0.00000000 0.00000288 0.00000016 0.00000016 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 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.76731 2.71987 2.70005 2.73196 2.70097 2.72928 2.70211 2.75868 2.70388 2.61854 2.86774 2.07395 2.65057 2.07408 2.64477 2.06818 2.70368 2.86842 2.64755 2.06774 2.64630 2.06812 2.07317 2.09186 2.08375 2.09186 2.68836 2.07040 2.07035 2.08528 2.09111 2.09119 2.07464 2.15604 2.05250 2.08873 2.12987 2.06459 2.08714 2.09213 2.10392 2.09687 2.07606 2.11026 2.07829 2.10367 2.10123 2.14071 2.05705 2.08543 2.12783 2.06673 2.08863 2.11987 2.09565 2.06766 2.05672 2.12651 2.09995 2.12315 2.09068 2.06936 2.12003 2.08094 2.08221 2.11731 2.08748 2.07839 1.94990 1.93264 1.94986 1.88008 1.86782 1.88008 2.09455 2.09405 2.09458 2.08798 2.09944 2.09576 1.94762 1.94168 1.94172 1.88120 1.88112 1.86701 0.00111 -3.14029 -3.14028 0.00150 -0.00084 3.14089 3.14056 -0.00089 -3.14126 0.00068 0.00053 -3.14071 -0.00055 3.14127 3.14086 -0.00051 -3.14136 0.00066 0.00042 -3.14075 -0.00001 -3.14120 3.14144 0.00025 0.00059 -3.14117 -3.14086 0.00056 -0.00030 3.14132 3.14106 -0.00050 0.00022 -3.14147 -3.14115 0.00034 0.00059 -3.14141 -3.14103 0.00015 1.04649 -3.14102 -1.04537 -2.09507 0.00060 2.09626 0.00011 3.14147 -3.14131 0.00005 0.00017 -3.14149 3.14141 -0.00024 -0.00049 3.14117 3.14133 -0.00020 0.00525 2.10699 -2.09641 -3.13658 -1.03484 1.04495 -0.00003 -3.14142 3.14115 -0.00024 0.00018 -3.14152 -3.14131 0.00017 -0.00028 3.14142 3.14111 -0.00037 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00004 -0.00011 0.00002 0.00007 -0.00008 0.00014 -0.00001 -0.00007 -0.00004 0.00000 0.00005 0.00000 0.00003 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00004 -0.00005 0.00010 0.00004 -0.00011 0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00006 0.00008 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00005 -0.00008 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00003 -0.00004 0.00005 0.00002 -0.00003 -0.00012 -0.00001 0.00008 -0.00017 -0.00018 -0.00020 -0.00021 0.00012 0.00009 0.00015 0.00012 -0.00005 -0.00008 -0.00009 -0.00011 0.00009 0.00006 0.00010 0.00007 -0.00005 -0.00009 -0.00006 -0.00010 0.00002 -0.00004 0.00005 -0.00001 -0.00010 -0.00002 -0.00012 -0.00004 0.00005 0.00004 0.00008 0.00007 -0.00003 -0.00002 -0.00005 -0.00005 -0.00010 -0.00004 -0.00010 -0.00004 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00003 0.00022 -0.00005 0.00013 0.00002 -0.00009 0.00004 -0.00007 0.00001 0.00012 -0.00017 -0.00006 -0.00447 -0.00457 -0.00448 -0.00428 -0.00438 -0.00429 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00005 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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-0.00016 -0.00026 -0.00009 -0.00020 0.00014 -0.00003 0.00021 0.00003 -0.00030 -0.00006 -0.00037 -0.00012 0.00007 0.00011 0.00016 0.00019 -0.00007 -0.00006 -0.00015 -0.00014 -0.00029 -0.00011 -0.00033 -0.00015 -0.00021 -0.00024 -0.00027 -0.00017 -0.00020 -0.00023 0.00008 0.00031 -0.00017 0.00006 -0.00010 -0.00015 0.00019 0.00013 0.00012 0.00018 -0.00011 -0.00005 -0.00454 -0.00461 -0.00461 -0.00430 -0.00438 -0.00437 -0.00001 -0.00006 0.00009 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 0.00008 0.00009 0.00012 0.00013 2.76736 2.71984 2.70000 2.73184 2.70100 2.72936 2.70206 2.75882 2.70386 2.61849 2.86770 2.07394 2.65063 2.07406 2.64482 2.06817 2.70359 2.86839 2.64754 2.06773 2.64631 2.06810 2.07316 2.09185 2.08375 2.09184 2.68835 2.07039 2.07035 2.08527 2.09113 2.09115 2.07462 2.15606 2.05250 2.08877 2.12982 2.06460 2.08713 2.09217 2.10388 2.09687 2.07611 2.11021 2.07825 2.10364 2.10130 2.14073 2.05696 2.08550 2.12779 2.06680 2.08859 2.11985 2.09572 2.06761 2.05672 2.12651 2.09995 2.12312 2.09068 2.06938 2.11999 2.08101 2.08218 2.11733 2.08746 2.07839 1.94989 1.93268 1.94986 1.88004 1.86787 1.88003 2.09455 2.09409 2.09454 2.08800 2.09947 2.09572 1.94768 1.94169 1.94172 1.88110 1.88114 1.86701 0.00070 -3.14063 -3.14088 0.00098 -0.00063 3.14103 3.14095 -0.00057 -3.14121 0.00045 0.00040 -3.14113 -0.00027 3.14146 3.14107 -0.00039 -3.14151 0.00039 0.00033 -3.14094 0.00013 -3.14123 -3.14154 0.00029 0.00029 -3.14123 -3.14123 0.00044 -0.00023 3.14143 3.14122 -0.00030 0.00015 -3.14153 -3.14130 0.00020 0.00031 -3.14152 -3.14135 0.00000 1.04628 -3.14126 -1.04564 -2.09524 0.00040 2.09603 0.00018 -3.14140 -3.14149 0.00011 0.00007 3.14154 -3.14159 -0.00011 -0.00037 3.14134 3.14122 -0.00025 0.00071 2.10238 -2.10102 -3.14088 -1.03921 1.04058 -0.00004 -3.14147 3.14124 -0.00019 0.00015 -3.14157 -3.14135 0.00012 -0.00021 3.14151 3.14123 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.008851 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.361695e-08 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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 16 16 16 2 3 8 4 10 6 7 5 11 6 13 17 9 18 12 19 12 16 14 20 15 21 22 23 24 25 15 26 27 28 29 30 1.4644 1.4393 1.4288 1.4457 1.4293 1.4443 1.4299 1.4598 1.4308 1.3857 1.5175 1.0975 1.4026 1.0976 1.3996 1.0944 1.4307 1.5179 1.401 1.0942 1.4004 1.0944 1.0971 1.107 1.1027 1.107 1.4226 1.0956 1.0956 1.1035 1.1066 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 4 1 1 6 2 2 5 4 4 6 3 3 5 3 3 9 1 1 12 7 7 12 2 2 14 4 4 15 8 8 9 5 5 5 23 23 24 10 10 15 11 11 14 9 9 9 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 8 8 4 10 10 6 7 7 5 11 11 6 13 13 5 17 17 9 18 18 12 19 19 12 16 16 14 20 20 15 21 21 9 22 22 23 24 25 24 25 25 15 26 26 14 27 27 28 29 30 29 30 30 118.8682 123.5322 117.5996 119.6752 122.0325 118.2923 119.5841 119.8703 120.5456 120.1418 118.9495 120.9087 119.0771 120.5312 120.3917 122.6537 117.8601 119.4863 121.9157 118.4148 119.6695 121.4597 120.0721 118.4682 117.8415 121.8401 120.3184 121.6476 119.7869 118.5655 121.4687 119.2292 119.302 121.313 119.6041 119.0829 111.721 110.7321 111.7188 107.7205 107.0181 107.7206 120.0092 119.98 120.0109 119.6326 120.2892 120.0782 111.5902 111.2502 111.2521 107.7849 107.7801 106.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 8 8 2 2 8 8 2 2 3 3 1 1 10 10 1 1 4 4 1 1 7 7 1 1 6 6 2 2 11 11 2 2 5 5 4 4 13 13 4 4 4 6 6 6 3 3 18 18 1 1 19 19 7 7 16 16 7 7 7 12 12 12 2 2 20 20 4 4 21 21 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 2 2 2 2 3 3 3 3 8 8 8 8 4 4 4 4 10 10 10 10 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 4 10 4 10 6 7 6 7 12 19 12 19 5 11 5 11 14 20 14 20 5 17 5 17 9 18 9 18 6 13 6 13 15 21 15 21 3 17 3 17 23 24 25 23 24 25 12 16 12 16 9 22 9 22 8 22 8 22 28 29 30 28 29 30 15 26 15 26 14 27 14 27 11 27 11 0.0637 -179.9254 -179.9249 0.086 -0.0482 179.9595 179.941 -0.0512 -179.981 0.0392 0.0302 -179.9495 -0.0314 179.9812 179.9581 -0.0293 -179.9865 0.0377 0.0242 -179.9516 -0.0008 -179.9776 -180.0086 0.0146 0.034 -179.9757 -179.9582 0.0321 -0.0174 179.9843 179.9697 -0.0285 0.0125 -179.9931 -179.9748 0.0195 0.0341 -179.9895 -179.9677 0.0087 59.9593 -179.9673 -59.8952 -120.0389 0.0345 120.1066 0.0061 -180.0071 -179.984 0.0028 0.0096 180.0059 -180.0103 -0.014 -0.0281 179.9756 179.9849 -0.0114 0.3008 120.7218 -120.1153 -179.7127 -59.2918 59.8712 -0.0015 -179.9899 179.9746 -0.0138 0.0105 -179.9959 -179.9839 0.0097 -0.0162 179.9902 179.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:16,13,15,14,11,10,12,8,7,6,9,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s7;s2;s4;s8s9;s5;s10;s11s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439885 0.000000 1.419347 2.466322 0.000000 2.465960 1.419468 2.824623 0.000000 2.819379 2.438720 2.425270 1.397178 0.000000 2.438520 2.819685 1.397384 2.425077 1.391008 0.000000 2.453464 3.759471 1.405354 4.229704 3.701171 2.420915 0.000000 1.417491 2.524268 2.414555 3.793265 4.234584 3.703656 2.771314 0.000000 2.844866 4.284187 2.434474 5.104395 4.859211 3.701304 1.391382 2.410639 0.000000 2.524807 1.417579 3.793844 2.414698 3.703775 4.234952 4.975876 3.030717 5.235480 0.000000 3.759213 2.453483 4.229752 1.405404 2.420636 3.700956 5.634560 4.975337 6.487537 2.771215 0.000000 2.464046 3.802163 2.799876 4.928339 5.070958 4.196934 2.400316 1.397544 1.386278 4.427702 6.210891 0.000000 4.316666 3.832897 3.766038 2.538535 1.499014 2.461205 4.878884 5.729812 6.153674 4.952810 2.892362 6.509151 0.000000 3.802405 2.464052 4.928693 2.800050 4.196896 5.071087 6.211192 4.427490 6.589803 1.397340 2.400354 5.823956 5.139501 0.000000 4.284045 2.844741 5.104486 2.434529 3.701072 4.859068 6.487570 5.234955 7.126086 2.410296 1.391416 6.589514 4.282965 1.386148 0.000000 4.335613 5.774818 3.798425 6.555289 6.185340 4.919534 2.499527 3.778694 1.490753 6.701287 7.949042 2.494466 7.373745 8.067082 8.615956 0.000000 3.423632 3.908938 2.153031 3.407624 2.150026 1.089277 2.638826 4.566679 4.027480 5.323811 4.569430 4.811860 2.634215 6.126999 5.815584 5.000854 0.000000 3.438632 4.629929 2.165104 4.851852 4.038233 2.650052 1.089332 3.860618 2.143808 5.927520 6.228506 3.382544 4.954822 7.093333 7.222118 2.692675 2.398476 0.000000 2.187000 2.798925 3.417601 4.203192 4.922376 4.613230 3.856988 1.086941 3.371586 2.758052 5.178785 2.121510 6.415426 4.104571 5.145165 4.615481 5.547844 4.946064 0.000000 2.799852 2.187175 4.204032 3.417849 4.613550 4.923019 5.179627 2.758491 5.146021 1.087030 3.856973 4.105128 5.945940 2.121275 3.371269 6.537147 6.001803 6.214623 2.120464 0.000000 4.650743 3.451723 4.883252 2.187474 2.688460 4.076061 6.261372 5.943772 7.250420 3.857372 1.087086 7.114467 2.546221 3.364007 2.116781 8.673023 4.757178 6.711362 6.223369 4.942274 0.000000 3.436717 4.670589 3.886500 5.893220 6.130365 5.283669 3.392717 2.148422 2.155734 5.067009 7.117565 1.086806 7.581847 6.453531 7.359328 2.716191 5.883067 4.287960 2.416458 4.535868 8.066167 0.000000 4.829902 4.196040 4.408341 2.864528 2.145673 3.183145 5.548110 6.228217 6.786090 5.171698 2.895474 7.074112 1.095208 5.185940 4.210029 8.023890 3.384029 5.651216 6.840516 6.194402 2.363924 8.128598 0.000000 4.801426 4.603104 3.944571 3.448920 2.164462 2.547319 4.805996 6.167680 6.166415 5.840514 3.973295 6.744253 1.095901 6.158800 5.364641 7.230995 2.242888 4.638389 6.975152 6.775575 3.628618 7.830985 1.758415 0.000000 4.830439 4.196542 4.408802 2.864781 2.145767 3.183468 5.548525 6.228854 6.786551 5.172233 2.895368 7.074709 1.095223 5.186342 4.210074 8.024248 3.384261 5.652086 6.841322 6.195033 2.363311 8.129655 1.792300 1.758263 0.000000 4.677750 3.441192 5.898702 3.886083 5.282959 6.132536 7.124349 5.076824 7.368330 2.155464 3.387266 6.463818 6.197225 1.086063 2.147341 8.818051 7.196978 8.053252 4.547115 2.427890 4.255751 6.959907 6.196705 7.229892 6.197105 0.000000 5.369745 3.930542 6.159176 3.417194 4.571932 5.816669 7.550768 6.301596 8.211188 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3.461605 4.683412 5.893983 7.648386 6.332935 8.309298 3.436980 2.170007 7.701640 4.988561 2.187789 1.095583 9.827123 6.823371 8.351664 6.138326 4.328673 2.488565 8.455597 4.765464 6.091211 4.765039 2.519687 0.000000 4.931907 6.363985 4.097215 6.971765 6.381273 5.028539 2.669040 4.646429 2.180450 7.406969 8.402225 3.480641 7.473424 8.742608 9.188255 1.103481 4.854597 2.420408 5.595584 7.307970 9.005909 3.825356 8.166968 7.189714 8.168386 9.562391 10.275340 0.000000 4.911124 6.353379 4.523738 7.239356 6.957657 5.729200 3.287692 4.201016 2.178548 7.141314 8.626276 2.874722 8.227378 8.524363 9.194193 1.106568 5.832051 3.541867 4.934542 6.820422 9.375215 2.802843 8.793796 8.131526 8.971224 9.206454 10.284529 1.785527 0.000000 4.911438 6.353799 4.521249 7.237770 6.953978 5.724917 3.284331 4.203895 2.178604 7.143813 8.625012 2.878633 8.222377 8.526512 9.194574 1.106610 5.826085 3.536154 4.938697 6.824845 9.372892 2.809743 8.967298 8.125188 8.788209 9.209760 10.284875 1.785506 1.778755 0.000000 1.0472585 0.3717065 0.2752894 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= 183 183 183 183 183 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 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= 7750 NPrTT= 39718 LenC2= 7154 LenP2D= 24155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.74D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.006526961117 -617.115618302322 -0.109091341205 -617.265912126134 -0.150293823812 -617.260897309783 0.005014816350 -617.272059686422 -0.011162376639 -617.272413391365 -0.000353704943 -617.272423182310 -0.000009790945 -617.272425763618 -0.000002581308 -617.272509614863 -0.000083851245 -617.272509676194 -0.000000061331 -617.272509839907 -0.000000163713 -617.272509981724 -0.000000141818 -617.272509990503 -0.000000008778 -617.272509990816 -0.000000000313 -617.272509990847 -0.000000000032 -617.272509990850 -0.000000000002 -617.272509991 16 6.150167730904e+02 -3.409552101958e+03 1.188876897792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39920601e-02 1.30105447e-01 1.89069940e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007542084 -0.014233272 -0.000079493 -0.005650604 -0.012840012 -0.000131279 0.012658447 -0.003980792 0.000727115 -0.010988381 -0.009124627 -0.000021889 0.033029561 0.046472944 0.000024442 -0.027698746 0.013898836 -0.000117477 0.009013426 -0.001617526 0.000050453 0.000039294 -0.009659255 0.000649170 0.013562321 0.020404927 -0.002169186 0.002468718 -0.010376698 0.000003884 -0.020010065 -0.005024643 0.000015306 -0.019125743 -0.021141218 0.000351548 -0.003107543 0.003572341 -0.000016159 0.013761322 -0.018348758 -0.000009134 -0.015132957 0.015825587 0.000012849 0.008315340 0.000945312 -0.003554209 0.001787222 0.003853162 0.000004113 0.000230073 0.005311157 -0.000465863 -0.005303181 -0.004504452 -0.000130964 0.005908863 -0.003231635 -0.000005446 0.001793660 0.006765086 -0.000003661 0.004601668 -0.004131223 -0.000365524 -0.008339747 0.001587955 0.003337270 0.004451352 0.001856203 0.000011859 -0.008335988 0.001568681 -0.003329478 -0.001794049 -0.006305533 0.000006400 -0.006819161 0.000001453 -0.000006323 0.003062358 0.005886449 -0.000665240 0.006145371 0.001409704 0.006104361 0.003935083 -0.004840152 -0.000227446 0.046472944 0.009978076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.286870582117 -617.286981431848 -0.000110849730 -617.287073478696 -0.000092046848 -617.287073614665 -0.000000135969 -617.287073770360 -0.000000155696 -617.287073936014 -0.000000165653 -617.287073951711 -0.000000015697 -617.287073951847 -0.000000000136 -617.287073951929 -0.000000000081 -617.287073951918 0.000000000011 -617.287073952 10 6.139697761304e+02 -3.378831656547e+03 1.174127335077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.915268 -9.913654 -9.913136 -9.912522 -9.911804 -9.911127 -9.904159 -9.903710 -9.902590 -9.902283 -9.901927 -9.900483 -9.898261 -9.898201 -9.891884 -9.891319 -0.798924 -0.769096 -0.738601 -0.711702 -0.685075 -0.669005 -0.661046 -0.621077 -0.612737 -0.559662 -0.551558 -0.538480 -0.516297 -0.475124 -0.460348 -0.435363 -0.420963 -0.416474 -0.393944 -0.383575 -0.378066 -0.376877 -0.370872 -0.366170 -0.358990 -0.341811 -0.341781 -0.336643 -0.333709 -0.315385 -0.309928 -0.307589 -0.286356 -0.278010 -0.266654 -0.247045 -0.231157 -0.195883 -0.187436 -0.065058 -0.058452 -0.026723 0.000895 0.035210 0.087236 0.088616 0.092113 0.102670 0.105281 0.112459 0.128759 0.135541 0.143807 0.147098 0.149963 0.156492 0.159427 0.162396 0.171949 0.174735 0.182003 0.198992 0.205077 0.214861 0.224305 0.231723 0.236642 0.246884 0.248741 0.251677 0.259342 0.273692 0.276140 0.278359 0.285342 0.300008 0.305531 0.310875 0.323892 0.324732 0.338242 0.340919 0.344586 0.350039 0.353064 0.359465 0.369304 0.377969 0.382091 0.385158 0.387965 0.400881 0.404682 0.408716 0.416105 0.419001 0.424244 0.425747 0.433524 0.447657 0.451842 0.470701 0.484735 0.494098 0.502263 0.517165 0.523207 0.536735 0.551391 0.552343 0.577233 0.600036 0.617281 0.621139 0.623417 0.646215 0.660795 0.671321 0.677522 0.691047 0.728690 0.770879 0.828635 0.836344 0.843404 0.870320 0.883953 0.901420 0.931280 0.951484 0.971484 0.973228 0.994357 0.999485 1.021107 1.030334 1.042571 1.065881 1.075858 1.081102 1.104288 1.119876 1.138656 1.167142 1.182268 1.204721 1.220717 1.244047 1.261135 1.290606 1.323892 1.365249 1.390303 1.406855 1.435125 1.514333 22.268128 22.462240 22.506094 22.572157 22.587722 22.616294 22.631359 22.637560 22.659758 22.690142 22.713044 22.733320 22.765822 22.782079 22.802013 22.820958 15.953430 15.954609 15.955991 15.953368 15.953136 15.953060 15.955195 15.955431 15.954105 15.953913 15.954132 15.954574 15.952986 15.953374 15.955613 15.955981 1.470127 1.488927 1.507207 1.533647 1.589276 1.560194 1.574014 1.493939 1.550773 1.426879 1.536851 1.491254 1.425265 1.127784 1.429796 1.227770 1.411017 1.179783 1.223598 1.323394 1.292696 0.896902 0.922036 1.342011 1.329215 0.986981 1.328137 1.212667 1.199926 1.442160 0.980641 1.365999 1.567571 1.501505 1.063614 1.109094 1.147947 1.234984 1.220411 1.406010 1.394136 1.385190 1.489220 1.560406 1.103096 1.629450 1.135944 1.162280 1.110161 1.117390 1.068860 1.139967 1.221510 1.184297 1.076899 1.845413 1.126461 1.104077 0.940344 1.141007 0.914012 0.979215 1.293292 1.237170 1.436184 1.323306 1.328429 1.421749 1.172447 1.394218 1.520017 1.283169 1.352591 1.278527 1.368536 1.308847 1.827422 1.462283 1.341580 1.476358 1.956362 1.424661 1.567620 1.422978 1.758399 2.054112 1.790815 2.101363 1.506646 1.810545 1.958647 1.890781 1.471730 2.135670 1.481211 2.016167 2.082516 2.221502 2.112756 2.380878 1.544179 1.489197 1.935969 1.504365 1.896516 2.619673 1.558627 2.535156 1.556119 2.342757 2.570467 2.169821 3.171402 1.561601 2.085785 2.438369 2.553057 2.493582 3.313089 2.743778 2.845909 2.076708 2.309788 2.321852 2.169264 2.559321 2.678576 2.981740 2.884775 2.917368 2.980660 2.933718 2.916901 2.927933 2.840284 2.874515 2.811920 2.525584 2.533603 2.878665 2.736788 2.858169 2.638918 2.602394 2.884919 2.949191 3.106312 2.762345 2.952566 2.649309 2.865151 2.752325 2.836004 2.878941 2.875283 2.898339 57.412349 57.407543 57.411085 57.405069 57.403659 57.408894 57.402870 57.393289 57.401846 57.404509 57.402819 57.400802 57.399207 57.385641 57.396739 57.376248 6.139697761304D+02 PT1943.500S 2017-06-15T15:55:03.000+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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.203924 0.259896 0.480415 0.232459 0.360938 -0.825930 -0.646395 -0.381686 0.499412 -0.413303 -0.390512 -0.468756 -0.867019 -0.259280 -0.271229 -0.819619 0.244066 0.250331 0.226950 0.228397 0.252715 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17432 0.81375 0.74908 0.48742 0.91175 0.91709 0.78256 -0.10103 -0.15609 0.21851 1.17434 0.81374 0.75089 0.46949 0.91267 0.91887 0.77159 -0.12031 -0.14915 0.21998 1.17435 0.81377 0.75471 0.44150 0.92536 0.91710 0.76641 -0.09960 -0.33912 0.20463 1.17434 0.81377 0.74972 0.49841 0.91877 0.91029 0.77707 -0.12741 -0.17583 0.21344 1.17439 0.81383 0.75273 0.40945 0.92627 0.89373 0.75754 -0.03774 -0.25528 0.21161 1.17436 0.81390 0.74778 0.58581 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0.51640 0.25690 0.51638 0.25730 0.51148 0.26325 0.50780 0.26252 0.50776 0.26239 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.202625 0.237891 0.440913 0.247432 0.353467 -0.782644 -0.672002 -0.367513 0.466100 -0.395716 -0.385763 -0.391127 -0.857234 -0.260208 -0.266063 -0.815043 0.236958 0.245089 0.220439 0.224119 0.246090 0.229676 0.231221 0.242258 0.231213 0.226702 0.226319 0.225269 0.229683 0.229849 0.00000 1.19666242e-01 1.11391872e-01 -2.20420142e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3042 0.2831 -0.0056 0.4156 -79.3120 -81.7226 -100.9491 -1.1825 0.0154 -0.3140 8.0159 5.6053 -13.6212 -1.1825 0.0154 -0.3140 -2.2334 -14.7387 -0.7253 -6.2685 -5.8885 -0.1118 0.0495 -0.6906 0.0343 0.1347 -3504.6236 -1343.4801 -126.3460 30.0001 -0.5246 51.5049 7.9164 0.1386 12.0511 -810.5114 -707.6215 -286.6438 1.6810 -0.9263 -2.7591 0 -617.287074 9.425E-9 1.512E-5 5.9596187,4.1673893,-10.127008,-0.8791893,0.011435,-0.2334433 C01 [X(C16H14)] 0.1196662 0.1113919 -0.0022042 @ 0.000019308 0.000000992 -0.000004370 -0.000024817 0.000049333 -0.000006959 0.000014490 -0.000037666 0.000007525 0.000001570 -0.000080251 0.000010440 0.000016422 0.000047200 -0.000004387 -0.000026916 0.000015027 -0.000003342 -0.000018638 0.000023000 -0.000009072 -0.000022172 0.000003286 -0.000008717 0.000001205 -0.000020577 0.000001624 -0.000000324 -0.000014440 0.000001455 0.000006630 0.000025149 -0.000002367 0.000026014 0.000022692 0.000000288 -0.000002521 -0.000013420 0.000006232 0.000001441 0.000000276 0.000003110 -0.000000256 -0.000000644 -0.000003344 -0.000016074 0.000000262 -0.000003490 0.000006639 -0.000005552 -0.000002486 0.000005527 -0.000008765 0.000003313 0.000005475 -0.000000739 0.000009764 -0.000003031 0.000003200 -0.000003874 -0.000002898 -0.000007519 0.000001790 -0.000004257 -0.000001152 0.000003315 0.000005729 0.000002364 -0.000000585 -0.000004964 0.000002343 0.000001146 0.000007940 0.000004005 0.000000190 -0.000003412 0.000005036 -0.000002087 0.000002139 -0.000001596 0.000003842 0.000004360 -0.000007742 -0.000002479 0.000004705 -0.000001234 -0.000000283 0.000000685 -0.000002869 0.000003810 192.17119999999994 AuxInfo=1/0/N:16,13,15,14,11,10,12,8,7,6,9,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s7;s2;s4;s8s9;s5;s10;s11s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000087388 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,13,15,14,11,10,12,8,7,6,9,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s7;s2;s4;s8s9;s5;s10;s11s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31278.inp" -scrdir="/scratch/" chk=000087388-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 000087388 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000140 0.000029 0.012976 0.002580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.169294e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.4474780676 188 440 188 55 55 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 0 192.17119999999994 AuxInfo=1/0/N:16,13,15,14,11,10,12,8,7,6,9,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s7;s2;s4;s8s9;s5;s10;s11s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464398 0.000000 1.439291 2.500239 0.000000 2.516093 1.445690 2.875022 0.000000 2.903746 2.518060 2.483068 1.459831 0.000000 2.491990 2.859456 1.444271 2.453026 1.385670 0.000000 2.483166 3.812213 1.429893 4.304793 3.777483 2.495923 0.000000 1.428805 2.549036 2.453269 3.847819 4.330595 3.779109 2.813508 0.000000 2.888815 4.352533 2.476399 5.195367 4.958096 3.790509 1.402622 2.467195 0.000000 2.531335 1.429294 3.823932 2.468125 3.809610 4.287742 5.013232 3.011847 5.276972 0.000000 3.817170 2.477863 4.305793 1.430831 2.514811 3.764810 5.735606 5.026040 6.595163 2.815718 0.000000 2.467288 3.826217 2.827222 4.982271 5.156605 4.271477 2.426676 1.399553 1.430726 4.410990 6.267562 0.000000 4.421239 3.909232 3.869924 2.585514 1.517545 2.520059 5.013627 5.847590 6.300660 5.053376 2.966797 6.631241 0.000000 3.817736 2.471258 4.971241 2.850746 4.310570 5.131765 6.263285 4.412782 6.640829 1.401023 2.440262 5.811735 5.244004 0.000000 4.326838 2.862510 5.169091 2.469874 3.803376 4.922835 6.571445 5.260693 7.213872 2.445481 1.400364 6.619699 4.366526 1.422617 0.000000 4.406545 5.870415 3.876055 6.679055 6.316713 5.048024 2.552984 3.851204 1.517902 6.762683 8.090597 2.558040 7.562675 8.138790 8.731727 0.000000 3.471845 3.956769 2.184454 3.452983 2.149797 1.097486 2.696526 4.636168 4.096683 5.385214 4.659614 4.878513 2.716730 6.204679 5.903073 5.113525 0.000000 3.467378 4.676485 2.177799 4.913602 4.084223 2.700579 1.097555 3.910961 2.167031 5.966263 6.323815 3.428766 5.071389 7.147732 7.303842 2.767132 2.435026 0.000000 2.192351 2.799554 3.454118 4.232244 5.004861 4.676746 3.907490 1.094433 3.445706 2.701433 5.190327 2.148670 6.508581 4.044046 5.128053 4.706421 5.610717 5.005027 0.000000 2.765025 2.189524 4.192062 3.464889 4.701345 4.948824 5.162764 2.682491 5.129235 1.094204 3.909699 4.029085 6.037095 2.150860 3.428700 6.533232 6.029245 6.202834 2.008496 0.000000 4.697074 3.468583 4.939707 2.185008 2.731352 4.107877 6.346109 5.989496 7.344253 3.910096 1.094399 7.164351 2.572261 3.430228 2.158434 8.803643 4.819927 6.787570 6.235370 5.004015 0.000000 3.455639 4.709686 3.924290 5.961069 6.229974 5.368548 3.419803 2.163173 2.185508 5.060531 7.183891 1.097073 7.715062 6.446720 7.397552 2.752769 5.957869 4.335877 2.463210 4.470940 8.127365 0.000000 4.942483 4.273058 4.526855 2.909741 2.184424 3.259518 5.701263 6.352558 6.950352 5.270945 2.954331 7.207005 1.106965 5.284214 4.279711 8.232178 3.490016 5.791023 6.935400 6.290182 2.373323 8.272717 0.000000 4.914638 4.686527 4.058081 3.501139 2.168771 2.614063 4.955804 6.300381 6.327037 5.944733 4.053763 6.885230 1.102675 6.266752 5.453978 7.438302 2.339945 4.772844 7.085774 6.866393 3.663286 7.982265 1.784465 0.000000 4.941955 4.272589 4.526846 2.909277 2.184396 3.259879 5.701436 6.351605 6.950108 5.270636 2.953824 7.206202 1.106963 5.283920 4.279292 8.232071 3.490721 5.791658 6.934020 6.290073 2.372814 8.271668 1.779890 1.784464 0.000000 4.697035 3.460070 5.945838 3.946354 5.406177 6.201997 7.176306 5.057881 7.415488 2.167317 3.432610 6.444431 6.310744 1.095608 2.187085 8.880527 7.282349 8.109407 4.480116 2.471732 4.333800 6.941728 6.302965 7.347131 6.302811 0.000000 5.422421 3.958086 6.237091 3.461605 4.683413 5.893983 7.648386 6.332936 8.309299 3.436979 2.170007 7.701641 4.988560 2.187788 1.095583 9.827123 6.823371 8.351664 6.138326 4.328673 2.488565 8.455597 4.765464 6.091210 4.765039 2.519687 0.000000 4.931907 6.363985 4.097215 6.971766 6.381273 5.028539 2.669040 4.646429 2.180449 7.406970 8.402225 3.480641 7.473425 8.742609 9.188255 1.103480 4.854597 2.420409 5.595583 7.307970 9.005910 3.825356 8.166969 7.189714 8.168386 9.562391 10.275340 0.000000 4.911125 6.353379 4.523739 7.239357 6.957658 5.729200 3.287692 4.201016 2.178549 7.141315 8.626276 2.874723 8.227379 8.524364 9.194193 1.106569 5.832051 3.541868 4.934543 6.820422 9.375216 2.802844 8.793796 8.131526 8.971224 9.206455 10.284529 1.785526 0.000000 4.911438 6.353799 4.521249 7.237770 6.953978 5.724916 3.284332 4.203895 2.178604 7.143813 8.625013 2.878633 8.222377 8.526512 9.194573 1.106610 5.826085 3.536154 4.938697 6.824845 9.372892 2.809743 8.967298 8.125187 8.788208 9.209761 10.284875 1.785506 1.778755 0.000000 C16H14 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 0 192.17119999999994 AuxInfo=1/0/N:16,13,15,14,11,10,12,8,7,6,9,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s3;s1;s7;s2;s4;s8s9;s5;s10;s11s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0472585 0.3717065 0.2752894 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= 7750 NPrTT= 39718 LenC2= 7154 LenP2D= 24155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.74D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -617.046089096501 -617.144612350901 -0.098523254400 -617.281381922913 -0.136769572012 -617.276380304454 0.005001618459 -617.286586638877 -0.010206334423 -617.286927230645 -0.000340591768 -617.286933885822 -0.000006655177 -617.286935941526 -0.000002055704 -617.287066747289 -0.000130805763 -617.287066950414 -0.000000203125 -617.287066963795 -0.000000013380 -617.287067165003 -0.000000201208 -617.287067176291 -0.000000011288 -617.287067176416 -0.000000000125 -617.287067176490 -0.000000000074 -617.287067176498 -0.000000000008 -617.287067176 16 6.139697865972e+02 -3.378831597930e+03 1.174127266089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 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= 7.87D-15 1.08D-09 XBig12= 8.57D+02 1.97D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 1.48D+02 2.00D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 9.53D-01 1.10D-01. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 3.06D-04 2.12D-03. 63 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 2.92D-08 2.02D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 2.45D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 2.16D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.659 -3.671 189.749 -0.009 -0.012 75.822 580.051 -9.875 405.614 -0.006 -0.053 117.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1752.500S 2017-06-15T16:02:40.000+02:00 -9.91527 -9.91366 -9.91313 -9.91253 -9.91180 -9.91113 -9.90416 -9.90371 -9.90259 -9.90228 -9.90193 -9.90048 -9.89826 -9.89820 -9.89189 -9.89132 -0.79892 -0.76909 -0.73860 -0.71170 -0.68508 -0.66901 -0.66105 -0.62108 -0.61274 -0.55966 -0.55156 -0.53848 -0.51630 -0.47512 -0.46035 -0.43536 -0.42096 -0.41647 -0.39394 -0.38358 -0.37807 -0.37688 -0.37087 -0.36617 -0.35899 -0.34181 -0.34178 -0.33665 -0.33371 -0.31539 -0.30993 -0.30759 -0.28636 -0.27801 -0.26666 -0.24705 -0.23116 -0.19588 -0.18744 -0.06506 -0.05845 -0.02673 0.00089 0.03521 0.08723 0.08861 0.09211 0.10267 0.10528 0.11246 0.12876 0.13554 0.14380 0.14710 0.14996 0.15649 0.15942 0.16239 0.17194 0.17473 0.18200 0.19898 0.20508 0.21486 0.22430 0.23172 0.23664 0.24687 0.24874 0.25167 0.25933 0.27369 0.27611 0.27836 0.28534 0.29998 0.30553 0.31087 0.32387 0.32474 0.33824 0.34090 0.34459 0.35003 0.35306 0.35947 0.36931 0.37797 0.38208 0.38516 0.38797 0.40089 0.40468 0.40872 0.41610 0.41900 0.42426 0.42575 0.43352 0.44766 0.45184 0.47070 0.48474 0.49412 0.50227 0.51717 0.52321 0.53674 0.55138 0.55235 0.57724 0.60005 0.61728 0.62115 0.62343 0.64622 0.66080 0.67132 0.67753 0.69105 0.72869 0.77088 0.82864 0.83635 0.84341 0.87032 0.88395 0.90142 0.93127 0.95148 0.97148 0.97322 0.99433 0.99946 1.02110 1.03033 1.04256 1.06588 1.07586 1.08110 1.10427 1.11986 1.13864 1.16713 1.18225 1.20471 1.22070 1.24403 1.26113 1.29060 1.32389 1.36524 1.39030 1.40686 1.43513 1.51434 22.26813 22.46224 22.50609 22.57216 22.58772 22.61629 22.63136 22.63756 22.65976 22.69014 22.71304 22.73332 22.76582 22.78208 22.80201 22.82096 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.202585 0.237780 0.441036 0.247324 0.353378 -0.782616 -0.672052 -0.367537 0.466198 -0.395645 -0.385682 -0.391098 -0.857231 -0.260200 -0.266056 -0.815102 0.236959 0.245089 0.220449 0.224107 0.246083 0.229680 0.231231 0.242263 0.231220 0.226699 0.226320 0.225272 0.229691 0.229857 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 C C C C C C C C C C C C C C C C 0.202585 0.237780 0.441036 0.247324 0.353378 -0.545657 -0.426963 -0.147088 0.466198 -0.171538 -0.139599 -0.161418 -0.152518 -0.033501 -0.039737 -0.130282 0.00000 -1.16320030e-01 1.14954528e-01 3.67823124e-04 2.87659375e+02 -3.67055820e+00 1.89748553e+02 -8.50102384e-03 -1.19473045e-02 7.58217909e+01 -7.6207 -6.1630 -0.0010 -0.0007 -0.0007 7.8796 65.8355 74.9927 93.3004 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 65.8242 74.9811 93.2946 130.9494 193.6609 195.0805 212.1198 276.2792 291.2041 319.5759 320.0193 386.1172 418.1646 435.8259 442.5360 493.0450 536.0151 537.4823 568.8500 569.9925 622.1224 658.9538 685.7205 741.2184 766.2760 769.8479 776.5038 795.3021 837.6447 870.1026 890.1827 931.1874 934.5857 954.5022 965.0628 985.7875 988.6729 992.9627 1019.2911 1040.9707 1048.6261 1052.0508 1071.3619 1123.6772 1159.4973 1180.0209 1192.3601 1227.8964 1255.2981 1267.4569 1291.3797 1315.5130 1379.8790 1392.9216 1396.5952 1398.6698 1402.7102 1420.9226 1448.4741 1452.3708 1469.3795 1472.4631 1474.7298 1486.8995 1498.6371 1537.2918 1578.1286 1614.9514 1625.2508 1635.7491 2971.1920 2974.2240 3045.2700 3051.1884 3083.4358 3084.7501 3113.9214 3116.9871 3119.0284 3126.3546 3139.8618 3149.9298 3157.8418 3167.4407 1.1749 2.7756 3.3342 3.1790 3.5949 3.6494 1.0967 3.1096 3.0618 3.7771 3.5588 4.5648 3.0906 4.7578 2.9098 5.8040 3.2361 4.2460 2.9190 5.2511 2.8126 5.9053 5.3361 2.8785 5.7158 1.4765 4.9293 1.5340 1.5910 1.2791 1.9624 2.6583 1.8290 1.4166 1.3517 1.9388 1.3311 4.0085 1.7982 2.8405 1.5640 1.6011 2.0569 2.2363 1.3342 1.1011 1.6113 1.6416 1.7148 2.8390 1.6721 1.9839 2.7727 2.5700 1.3155 1.9080 2.5537 3.4089 2.6022 2.8298 1.0459 1.0459 1.1722 1.2933 2.6840 3.8087 7.3635 5.7512 6.5143 6.5527 1.0378 1.0372 1.0971 1.0974 1.0986 1.0982 1.0915 1.0905 1.0882 1.0850 1.0897 1.0951 1.0929 1.0993 0.0030 0.0092 0.0171 0.0321 0.0794 0.0818 0.0291 0.1398 0.1530 0.2273 0.2147 0.4010 0.3184 0.5324 0.3357 0.8313 0.5478 0.7227 0.5565 1.0052 0.6414 1.5108 1.4783 0.9318 1.9774 0.5156 1.7512 0.5716 0.6577 0.5705 0.9162 1.3581 0.9412 0.7604 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