Gaussian 09 GINC-KIMIK2076 CBGUSER 000080390 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:11,10,8,9,5,4,7,6,12,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4;s6;s4s5;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27285.inp" -scrdir="/scratch/" chk=000080390.chk nprocshared=4 mem=3GB #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 000080390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 10 10 10 11 11 11 6 21 12 22 12 6 8 10 8 9 11 7 9 12 13 14 15 16 17 18 19 20 1.3645 0.97 1.3605 0.981 1.2342 1.3949 1.395 1.4931 1.3949 1.3947 1.4913 1.3949 1.3949 1.4565 1.0875 1.0876 1.0949 1.095 1.0952 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 6 6 8 8 8 9 1 1 4 6 6 9 4 4 5 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 2 2 3 1 2 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 11 11 11 12 12 12 21 22 8 10 10 9 11 11 4 7 7 9 12 12 5 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 7 7 110.9297 111.847 119.9922 120.7916 119.2162 120.0075 119.9896 120.0029 119.8815 120.1208 119.9977 120.0078 120.9312 119.061 120.0009 120.2154 119.7835 119.9939 118.9196 121.0829 110.3204 110.3198 111.9781 109.1628 107.4796 107.4716 111.2792 111.0671 110.0642 106.959 108.6096 108.7589 122.2624 112.4012 125.3364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 11 11 8 8 11 11 8 8 8 9 9 9 1 1 4 4 6 6 12 12 6 6 9 9 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 6 6 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 4 7 3 7 1 7 1 7 5 13 5 13 15 16 17 15 16 17 4 13 4 13 7 14 7 14 18 19 20 18 19 20 9 12 9 12 5 14 5 14 2 3 2 3 175.9677 -4.0694 -0.0379 -179.9826 179.9632 0.0003 -0.037 -179.9999 -0.0004 179.8725 179.9997 -0.1274 -60.3576 60.3327 179.9823 119.6423 -119.6675 -0.0178 0.0004 -179.873 179.9768 0.1034 -0.0002 -179.3247 -179.9766 0.6989 27.5734 146.617 -92.8803 -152.4502 -33.4066 87.0961 -179.9628 -0.008 0.0 179.9548 0.0 179.3097 -179.9557 -0.646 149.9929 -29.9497 -30.0519 150.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4050 LenP2D= 14274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.47D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00854 0.01102 0.01611 0.01675 0.01887 0.02104 0.02125 0.02154 0.02157 0.02190 0.02282 0.02337 0.05270 0.06943 0.07195 0.07216 0.07265 0.07667 0.15123 0.15380 0.15978 0.15992 0.16000 0.16004 0.16021 0.16169 0.16213 0.17308 0.21701 0.22720 0.23522 0.24133 0.24971 0.25028 0.25197 0.29534 0.32795 0.33391 0.33896 0.34132 0.34217 0.34235 0.34248 0.34350 0.34661 0.35011 0.35110 0.36250 0.41360 0.43103 0.44699 0.45608 0.46651 0.48110 0.50657 0.51457 0.58159 0.72042 0.81303 RFO step: Lambda=-4.99064283D-08. 1 2 3 0.00091119 0.00000116 0.00000000 0.00000113 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61248 1.92867 2.62632 1.87993 2.41920 2.69613 2.65870 2.85843 2.70056 2.65091 2.86940 2.71166 2.69385 2.76072 2.07513 2.06780 2.08875 2.08878 2.08439 2.09083 2.08474 2.09099 1.88828 1.89844 2.05825 2.08420 2.14074 2.05936 2.10022 2.12360 2.05045 2.13656 2.09618 2.09157 2.05948 2.13213 2.15130 2.06133 2.07055 2.10970 2.10827 2.06522 1.93665 1.93703 1.94052 1.85120 1.89788 1.89781 1.94419 1.94428 1.94428 1.87965 1.86839 1.87950 2.09479 2.01848 2.16992 -3.14134 0.00016 -0.00006 3.14149 3.14119 -0.00032 -0.00062 3.14106 -0.00002 3.14149 -3.14140 0.00011 -1.02560 1.02807 -3.14028 2.11577 -2.11374 0.00110 0.00012 -3.14139 3.14129 -0.00022 0.00014 3.14151 -3.14102 0.00035 1.03734 3.13654 -1.04757 -2.10469 -0.00549 2.09358 -3.14093 0.00043 0.00057 -3.14126 -0.00048 3.14133 3.14136 -0.00002 -3.14152 0.00003 -0.00017 3.14138 -0.00006 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00005 0.00002 -0.00002 0.00006 0.00003 0.00006 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00010 -0.00008 0.00001 -0.00001 -0.00003 -0.00006 0.00010 0.00004 -0.00001 0.00010 0.00006 0.00005 -0.00002 0.00007 -0.00002 0.00002 0.00001 0.00001 0.00005 -0.00002 0.00007 -0.00003 0.00005 -0.00003 0.00006 0.00000 -0.00006 0.00000 0.00022 -0.00022 0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00005 0.00002 0.00003 0.00001 -0.00005 0.00004 0.00005 0.00003 -0.00002 0.00005 -0.00005 -0.00006 0.00003 -0.00001 0.00000 -0.00015 0.00015 -0.00003 0.00007 -0.00007 0.00000 -0.00020 -0.00006 0.00024 0.00028 0.00016 0.00002 0.00021 0.00006 -0.00007 0.00006 -0.00011 0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00010 0.00003 0.00008 -0.00005 0.00001 -0.00012 -0.00005 0.00010 0.00002 0.00017 -0.00268 -0.00285 -0.00289 -0.00275 -0.00293 -0.00297 -0.00015 -0.00003 0.00000 0.00012 0.00001 -0.00014 -0.00011 -0.00026 -0.00005 -0.00001 0.00007 0.00011 -0.00004 -0.00004 0.00005 0.00004 0.00002 -0.00004 0.00002 0.00004 -0.00009 0.00008 0.00005 0.00011 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00001 -0.00004 0.00006 0.00000 0.00005 -0.00005 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00004 0.00002 -0.00010 0.00008 0.00006 -0.00009 0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00009 0.00013 -0.00009 0.00002 -0.00005 0.00002 0.00002 -0.00005 -0.00018 -0.00007 -0.00008 -0.00008 0.00004 -0.00005 0.00007 0.00013 0.00001 0.00010 -0.00002 0.00022 0.00024 0.00019 0.00025 0.00027 0.00022 -0.00013 -0.00002 -0.00005 0.00006 -0.00004 0.00018 -0.00012 0.00010 -0.00003 0.00015 0.00010 0.00005 0.00024 0.00019 -0.00008 -0.00001 -0.00021 -0.00014 0.00020 -0.00001 0.00013 -0.00008 -0.00001 -0.00002 0.00006 0.00005 -0.00014 -0.00012 0.00005 0.00003 -0.00001 -0.00011 0.00012 0.00007 -0.00010 0.00018 0.00011 0.00016 -0.00009 0.00014 -0.00001 0.00002 0.00001 0.00002 0.00006 0.00004 0.00007 -0.00004 0.00001 0.00003 0.00006 0.00004 -0.00010 -0.00004 0.00025 -0.00022 0.00009 -0.00002 -0.00007 0.00003 -0.00007 0.00004 0.00000 -0.00007 0.00007 0.00001 -0.00007 0.00007 0.00010 0.00001 -0.00005 0.00005 -0.00004 -0.00007 0.00008 -0.00002 -0.00008 -0.00002 0.00007 -0.00002 0.00003 -0.00004 0.00002 -0.00025 -0.00023 0.00016 0.00019 0.00009 0.00007 0.00016 0.00014 0.00006 0.00008 -0.00001 0.00000 0.00016 0.00029 0.00017 0.00024 0.00037 0.00025 -0.00005 -0.00007 -0.00004 -0.00006 -0.00009 0.00028 -0.00010 0.00027 -0.00271 -0.00270 -0.00279 -0.00270 -0.00269 -0.00278 -0.00022 -0.00004 -0.00020 -0.00002 0.00022 -0.00015 0.00003 -0.00034 -0.00006 -0.00003 0.00013 0.00016 2.61235 1.92855 2.62637 1.87996 2.41919 2.69602 2.65882 2.85850 2.70046 2.65109 2.86951 2.71182 2.69377 2.76086 2.07512 2.06781 2.08877 2.08879 2.08445 2.09088 2.08481 2.09095 1.88828 1.89847 2.05831 2.08424 2.14063 2.05933 2.10048 2.12338 2.05053 2.13654 2.09612 2.09160 2.05941 2.13218 2.15131 2.06126 2.07062 2.10971 2.10819 2.06528 1.93675 1.93704 1.94047 1.85124 1.89785 1.89774 1.94427 1.94425 1.94420 1.87963 1.86846 1.87948 2.09481 2.01843 2.16994 3.14159 -0.00007 0.00010 -3.14150 3.14127 -0.00026 -0.00046 3.14120 0.00004 3.14157 -3.14141 0.00012 -1.02544 1.02837 -3.14010 2.11601 -2.11337 0.00135 0.00007 -3.14146 3.14125 -0.00028 0.00005 -3.14139 -3.14112 0.00062 1.03463 3.13384 -1.05037 -2.10739 -0.00818 2.09080 -3.14115 0.00038 0.00037 -3.14128 -0.00027 3.14118 3.14139 -0.00036 -3.14158 0.00000 -0.00005 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.004957 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.227521e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 10 10 10 11 11 11 6 21 12 22 12 6 8 10 8 9 11 7 9 12 13 14 15 16 17 18 19 20 1.3825 1.0206 1.3898 0.9948 1.2802 1.4267 1.4069 1.5126 1.4291 1.4028 1.5184 1.435 1.4255 1.4609 1.0981 1.0942 1.1053 1.1053 1.103 1.1064 1.1032 1.1065 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 12 6 6 8 8 8 9 1 1 4 6 6 9 4 4 5 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 2 2 3 1 2 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 11 11 11 12 12 12 21 22 8 10 10 9 11 11 4 7 7 9 12 12 5 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 7 7 108.1902 108.7723 117.9289 119.4159 122.6553 117.9928 120.3339 121.6733 117.4819 122.4158 120.1023 119.8384 117.9994 122.1622 123.2607 118.1056 118.6338 120.877 120.7948 118.3283 110.9618 110.9836 111.1835 106.0657 108.7407 108.7363 111.3938 111.3988 111.3992 107.6959 107.051 107.6872 120.0224 115.6503 124.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 11 11 8 8 11 11 8 8 8 9 9 9 1 1 4 4 6 6 12 12 6 6 9 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 6 6 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 4 7 3 7 1 7 1 7 5 13 5 13 15 16 17 15 16 17 4 13 4 13 7 14 7 14 18 19 20 18 19 20 9 12 9 12 5 14 5 14 2 3 2 180.0143 0.0093 -0.0036 -180.0058 179.9767 -0.0184 -0.0355 179.9694 -0.0014 179.9939 -179.9888 0.0065 -58.7627 58.9043 -179.9245 121.2246 -121.1084 0.0628 0.0067 -179.9886 179.9824 -0.0129 0.008 -180.0046 -179.9673 0.02 59.4353 179.7107 -60.0215 -120.5899 -0.3146 119.9533 -179.9619 0.0244 0.0329 -179.9807 -0.0276 179.9847 179.9866 -0.0011 -179.996 0.0016 -0.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,4,7,6,12,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4;s6;s4s5;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.078190 0.000000 2.741720 2.273015 0.000000 2.388352 4.713806 4.321945 0.000000 4.154233 4.098846 4.766515 2.416130 0.000000 1.364482 3.587113 2.948673 1.394942 2.789753 0.000000 2.391230 2.341521 2.392515 2.416079 2.415807 1.394938 0.000000 3.660922 4.917928 5.068685 1.394959 1.394935 2.416031 2.789677 0.000000 3.662847 2.729440 3.568917 2.789963 1.394743 2.416146 1.394877 2.416023 0.000000 2.840839 6.051043 5.329035 1.493125 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13219 0.85955 0.94273 0.87789 1.05454 1.15063 1.29190 0.20501 0.37333 0.50951 1.13229 0.85944 0.95143 0.87366 1.08514 1.15392 1.23753 0.28091 0.35757 0.47288 1.13246 0.85925 0.96703 0.86311 1.21297 1.13476 1.05707 0.34296 0.33728 0.36700 1.17430 0.81395 0.75676 0.33421 0.90884 0.92892 0.78726 -0.23083 -0.09147 0.21594 1.17433 0.81400 0.75676 0.33485 0.92261 0.91751 0.77595 -0.25384 -0.17677 0.20847 1.17434 0.81376 0.77099 0.32812 0.92456 0.83312 0.81952 0.05411 0.09391 0.18281 1.17415 0.81392 0.74922 0.37183 0.88840 0.94046 0.85900 -0.03871 -0.13713 0.25792 1.17437 0.81391 0.75377 0.55203 0.94230 0.92666 0.76241 0.26233 0.18454 0.23981 1.17433 0.81391 0.74987 0.57582 0.93213 0.93979 0.76587 0.11346 0.22112 0.22789 1.17414 0.81430 0.72487 0.71610 0.92149 0.89687 0.93777 0.20952 0.16171 0.23890 1.17415 0.81429 0.72517 0.71629 0.92196 0.90367 0.93168 0.21710 0.18245 0.23202 1.17453 0.81380 0.80405 0.21470 0.94509 0.78856 0.75502 0.15963 0.10653 0.14920 0.52026 0.22573 0.51619 0.21401 0.51095 0.24899 0.51070 0.24613 0.51554 0.26785 0.51468 0.26217 0.51413 0.26033 0.51242 0.25008 0.47858 0.14327 0.47721 0.13698 -0.7372 2.1556 -0.8537 2.4328 -60.2379 -69.0714 -72.6471 5.5180 -3.8824 1.7655 7.0809 -1.7526 -5.3283 5.5180 -3.8824 1.7655 26.2764 12.7966 -0.0295 6.5427 21.6410 -15.3792 6.8993 -2.3011 1.6263 2.5288 -1372.3009 -1134.2951 -106.6586 110.4388 -60.7642 13.0859 0.4391 5.0994 -3.8421 -391.8753 -280.5599 -200.6166 -1.2797 -0.5222 0.4952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,4,7,6,12,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4;s6;s4s5;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.251011 0.000000 2.592262 2.313175 0.000000 2.401496 4.892633 4.290272 0.000000 4.241723 4.224512 4.884207 2.495419 0.000000 1.382467 3.719698 2.864180 1.426731 2.859696 0.000000 2.469239 2.413206 2.425378 2.479568 2.460181 1.434951 0.000000 3.676533 5.050982 5.077193 1.406924 1.429075 2.428031 2.805392 0.000000 3.755306 2.821727 3.712011 2.859800 1.402803 2.475230 1.425526 2.427340 0.000000 2.809087 6.238354 5.229088 1.512614 3.890342 2.538392 3.859647 2.562039 4.372351 0.000000 5.759330 5.189689 6.247148 3.871893 1.518421 4.377725 3.863112 2.557277 2.551534 5.116358 0.000000 2.864515 1.389789 1.280185 3.796928 3.808101 2.482266 1.460911 4.265676 2.526570 5.019284 5.078031 0.000000 4.552056 6.123658 6.152904 2.154284 2.179940 3.419100 3.903502 1.098112 3.417973 2.757332 2.744155 5.363746 0.000000 4.633923 2.455696 4.014629 3.953738 2.176446 3.455969 2.170216 3.432896 1.094230 5.466161 2.782687 2.736139 4.339204 0.000000 2.774371 6.477237 5.249137 2.169326 4.535040 2.843436 4.201636 3.293935 4.874586 1.105320 5.797827 5.204797 3.534155 5.944950 0.000000 2.776052 6.478906 5.251306 2.169610 4.534966 2.844736 4.202938 3.293544 4.875181 1.105333 5.797515 5.206599 3.533170 5.945603 1.766268 0.000000 3.899827 7.061337 6.252744 2.170354 4.102914 3.461335 4.649026 2.674904 4.887263 1.103013 5.075849 5.925721 2.407360 5.966968 1.794932 1.794894 0.000000 6.234795 5.911563 6.888193 4.217966 2.180695 4.882497 4.511188 2.877462 3.287320 5.310977 1.106422 5.756815 2.797736 3.556404 6.136921 5.875583 5.131958 0.000000 6.273269 4.878804 6.315382 4.671665 2.178302 4.906158 4.085542 3.477624 2.662737 6.025960 1.103196 5.067161 3.815995 2.433667 6.667159 6.665660 6.090829 1.784166 0.000000 6.234983 5.905431 6.884468 4.220754 2.180824 4.882496 4.508467 2.881482 3.283850 5.315373 1.106504 5.752503 2.805031 3.550647 5.879476 6.141243 5.137663 1.779461 1.784133 0.000000 1.020610 3.674567 1.685824 3.250202 4.680449 1.958006 2.482095 4.385350 3.898427 3.823402 6.182511 2.312107 5.352249 4.594141 3.751927 3.753650 4.907452 6.724854 6.539081 6.723727 0.000000 4.714922 0.994818 2.356347 5.704017 5.211625 4.430601 3.254050 5.982598 3.809710 6.968915 6.179217 1.952186 7.066637 3.427014 7.133008 7.134872 7.855292 6.892898 5.830639 6.886519 3.966559 0.000000 1.1856989 0.8275295 0.4903728 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4042 LenP2D= 14183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.66D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.641635697479 -573.741548339568 -0.099912642088 -573.843685390704 -0.102137051136 -573.046739721547 0.796945669156 -573.835901768661 -0.789162047114 -573.925644260652 -0.089742491991 -573.926222642223 -0.000578381570 -573.926442689990 -0.000220047767 -573.926480737997 -0.000038048008 -573.926484276871 -0.000003538873 -573.926562133542 -0.000077856671 -573.926562083481 0.000000050061 -573.926562284141 -0.000000200660 -573.926562318266 -0.000000034125 -573.926562334962 -0.000000016695 -573.926562335696 -0.000000000734 -573.926562335731 -0.000000000035 -573.926562335726 0.000000000005 -573.926562335729 -0.000000000004 -573.926562336 19 5.721090330372e+02 -2.723699870543e+03 8.867116828157e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90032130e-01 8.48069206e-01 -3.35863121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018745105 -0.030261198 -0.005066611 -0.000420000 0.024759173 -0.010487757 0.033540672 -0.034977181 0.010322340 -0.020543571 -0.013744170 -0.001110564 -0.002273880 0.015002776 0.003713427 0.005173481 -0.000347769 0.003593836 0.007755594 0.018116498 -0.002271871 0.005792608 -0.002401973 -0.000635336 -0.009028198 0.009538350 -0.001096006 -0.001542286 -0.006091595 -0.000159100 -0.004353639 0.006483233 0.003759241 -0.024274223 0.011521747 -0.003853788 -0.005087634 -0.002014862 0.000270722 0.004476174 0.002207010 -0.000696368 0.003182409 -0.007321198 -0.002919282 0.003107233 -0.007490796 0.002156617 -0.004981575 0.002370668 0.000069599 -0.006287387 -0.000062511 0.000402228 0.002099879 0.006221620 0.000924802 -0.003344774 0.005953355 -0.005756919 0.024137854 0.002619716 0.006679618 0.011616370 -0.000080896 0.002161171 0.034977181 0.011003459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.948877585824 -573.948923619490 -0.000046033666 -573.948996717367 -0.000073097878 -573.948992095052 0.000004622315 -573.948997243622 -0.000005148570 -573.948997349242 -0.000000105620 -573.948997395120 -0.000000045878 -573.948997396588 -0.000000001467 -573.948997396657 -0.000000000069 -573.948997396665 -0.000000000009 -573.948997397 10 5.712348791686e+02 -2.701519207579e+03 8.761634497904e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.823164 -18.783542 -18.780423 -10.050478 -9.978547 -9.931201 -9.921960 -9.919609 -9.914956 -9.914582 -9.896516 -9.890291 -1.030573 -0.973364 -0.941092 -0.790912 -0.721294 -0.711552 -0.633820 -0.620240 -0.611994 -0.559723 -0.524905 -0.486114 -0.460905 -0.441648 -0.434462 -0.413707 -0.397656 -0.382232 -0.377512 -0.370433 -0.357520 -0.350687 -0.344467 -0.335573 -0.324078 -0.322069 -0.300224 -0.288802 -0.284980 -0.246852 -0.234206 -0.197702 -0.094180 -0.031089 -0.002813 0.030462 0.076461 0.095117 0.103992 0.105403 0.116409 0.132383 0.140498 0.151096 0.163314 0.170204 0.175098 0.180206 0.180694 0.192336 0.210672 0.224771 0.236880 0.242038 0.258243 0.258519 0.265508 0.273803 0.287873 0.296911 0.300148 0.316595 0.342242 0.353774 0.372257 0.377582 0.383024 0.392350 0.393205 0.405868 0.413629 0.436567 0.448172 0.455649 0.463873 0.478096 0.485382 0.519513 0.528852 0.574626 0.586624 0.593447 0.632652 0.645613 0.646532 0.715615 0.719972 0.740099 0.747717 0.772913 0.779824 0.818706 0.842623 0.891504 0.894853 0.930679 0.949108 0.987483 1.006131 1.029697 1.036277 1.047082 1.058493 1.078384 1.095552 1.121645 1.141392 1.161323 1.192012 1.272304 1.297477 1.320559 1.403032 1.570815 1.711287 1.746627 22.259984 22.479330 22.550283 22.602522 22.629096 22.639603 22.678354 22.707681 22.788618 41.449868 41.529515 41.539821 29.116024 29.116025 29.117469 15.956735 15.955160 15.952929 15.954853 15.955962 15.954170 15.953910 15.956064 15.955982 2.487094 2.541821 2.858248 1.559593 1.605760 1.607292 1.442671 1.624214 1.728755 1.718497 1.645761 1.611420 1.628182 1.720323 1.945406 1.433457 1.527187 1.081333 1.469843 0.993605 1.256785 1.817304 1.708384 1.429431 1.537267 1.544367 1.861881 1.770179 2.067204 2.520409 1.299195 1.629290 1.935732 1.613330 1.841890 1.586271 1.569124 1.147181 1.907822 1.242759 1.553947 1.902206 1.509728 1.103962 1.234322 1.428543 0.802846 2.085384 0.980438 1.763857 1.843415 1.094011 1.518639 1.449821 1.353419 0.979667 1.286565 1.295497 1.801812 2.041398 1.591285 1.355655 2.143100 2.007605 2.065808 1.476018 1.714690 1.464605 2.296403 2.744688 1.974692 2.575833 2.455803 1.543537 2.192058 1.523908 2.085246 1.618420 2.305656 2.652604 2.264520 2.755516 3.293909 2.644160 2.335754 2.409287 2.538499 2.593437 2.398471 2.604895 2.305560 2.944660 2.517623 3.154770 2.979577 2.805078 3.066728 2.932976 2.834215 2.959454 2.592371 2.840727 2.529420 2.526658 2.844829 2.893782 3.011855 2.963268 2.772728 2.620028 2.698796 2.728332 2.916982 4.872951 5.199714 5.106837 57.411454 57.405636 57.413869 57.408048 57.395873 57.393212 57.391251 57.393727 57.383239 105.853270 105.841339 105.845641 5.712348791686D+02 PT1510.100S 2017-06-12T00:04:33.000+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 O O O C C C C C C C C C H H H H H H H H H H -0.397284 -0.404774 -0.273878 0.402133 0.526140 0.004776 0.120942 -0.612114 -0.514196 -0.795671 -0.818772 0.088887 0.254006 0.269807 0.240063 0.243173 0.216609 0.223154 0.225540 0.237502 0.378144 0.385813 0.00000 -9.93120 -9.92196 -9.91961 -9.91496 -9.91458 -9.89652 -9.89029 -1.03057 -0.97336 -0.94109 -0.79091 -0.72129 -0.71155 -0.63382 -0.62024 -0.61199 -0.55972 -0.52491 -0.48611 -0.46090 -0.44165 -0.43446 -0.41371 -0.39766 -0.38223 -0.37751 -0.37043 -0.35752 -0.35069 -0.34447 -0.33557 -0.32408 -0.32207 -0.30022 -0.28880 -0.28498 -0.24685 -0.23421 -0.19770 -0.09418 -0.03109 -0.00281 0.03046 0.07646 0.09512 0.10399 0.10540 0.11641 0.13238 0.14050 0.15110 0.16331 0.17020 0.17510 0.18021 0.18069 0.19234 0.21067 0.22477 0.23688 0.24204 0.25824 0.25852 0.26551 0.27380 0.28787 0.29691 0.30015 0.31659 0.34224 0.35377 0.37226 0.37758 0.38302 0.39235 0.39321 0.40587 0.41363 0.43657 0.44817 0.45565 0.46387 0.47810 0.48538 0.51951 0.52885 0.57463 0.58662 0.59345 0.63265 0.64561 0.64653 0.71562 0.71997 0.74010 0.74772 0.77291 0.77982 0.81871 0.84262 0.89150 0.89485 0.93068 0.94911 0.98748 1.00613 1.02970 1.03628 1.04708 1.05849 1.07838 1.09555 1.12165 1.14139 1.16132 1.19201 1.27230 1.29748 1.32056 1.40303 1.57082 1.71129 1.74663 22.25998 22.47933 22.55028 22.60252 22.62910 22.63960 22.67835 22.70768 22.78862 41.44987 41.52951 41.53982 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 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 -18.82316 -18.78354 -18.78042 -10.05048 -9.97855 -9.93120 -9.92196 -9.91961 -9.91496 -9.91458 -9.89652 -9.89029 -1.03057 -0.97336 -0.94109 -0.79091 -0.72129 -0.71155 -0.63382 -0.62024 -0.61199 -0.55972 -0.52491 -0.48611 -0.46090 -0.44165 -0.43446 -0.41371 -0.39766 -0.38223 -0.37751 -0.37043 -0.35752 -0.35069 -0.34447 -0.33557 -0.32408 -0.32207 -0.30022 -0.28880 -0.28498 -0.24685 -0.23421 -0.19770 -0.09418 -0.03109 -0.00281 0.03046 0.07646 0.09512 0.10399 0.10540 0.11641 0.13238 0.14050 0.15110 0.16331 0.17020 0.17510 0.18021 0.18069 0.19234 0.21067 0.22477 0.23688 0.24204 0.25824 0.25852 0.26551 0.27380 0.28787 0.29691 0.30015 0.31659 0.34224 0.35377 0.37226 0.37758 0.38302 0.39235 0.39321 0.40587 0.41363 0.43657 0.44817 0.45565 0.46387 0.47810 0.48538 0.51951 0.52885 0.57463 0.58662 0.59345 0.63265 0.64561 0.64653 0.71562 0.71997 0.74010 0.74772 0.77291 0.77982 0.81871 0.84262 0.89150 0.89485 0.93068 0.94911 0.98748 1.00613 1.02970 1.03628 1.04708 1.05849 1.07838 1.09555 1.12165 1.14139 1.16132 1.19201 1.27230 1.29748 1.32056 1.40303 1.57082 1.71129 1.74663 22.25998 22.47933 22.55028 22.60252 22.62910 22.63960 22.67835 22.70768 22.78862 41.44987 41.52951 41.53982 0.00001 0.58055 0.00021 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01317 -0.11378 0.04935 0.02633 0.00201 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13229 0.85944 0.94668 0.89815 1.07695 1.12314 1.25963 0.23967 0.35995 0.50770 1.13234 0.85939 0.95278 0.89117 1.05350 1.12470 1.27329 0.26824 0.35635 0.51181 1.13249 0.85924 0.96387 0.88317 1.20518 1.11134 1.06935 0.38946 0.30449 0.41887 1.17437 0.81398 0.75640 0.36860 0.89559 0.91877 0.77775 -0.20123 -0.10124 0.21800 1.17438 0.81406 0.75464 0.37137 0.91236 0.90021 0.77305 -0.22133 -0.19352 0.21269 1.17445 0.81378 0.76955 0.40245 0.91425 0.82443 0.78652 0.05343 0.07621 0.19121 1.17422 0.81399 0.74501 0.41531 0.87493 0.91877 0.85836 -0.03951 -0.16320 0.27503 1.17441 0.81394 0.75290 0.58080 0.93739 0.91634 0.74947 0.24895 0.11207 0.24334 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5.2592 0.0624 -0.0568 7.4914 -2.5236 -4.9678 5.2592 0.0624 -0.0568 27.4582 9.8235 6.6128 -0.6742 24.9410 2.7318 8.0016 -3.0374 2.9109 -0.8494 -1395.7871 -1189.7641 -87.8818 127.9297 10.8500 14.3126 -19.7865 9.4785 -19.1388 -420.7444 -281.8131 -213.1183 -7.3973 3.1906 1.8022 0 -573.9489974 9.985E-9 3.143E-5 5.5696833,-1.8762179,-3.6934654,3.9101008,0.046403,-0.042252 C01 [X(C9H10O3)] -0.4488514 0.8298025 0.0347442 @ 0.000013009 0.000058867 0.000005188 -0.000009605 0.000014686 0.000002081 0.000009229 -0.000009730 0.000006069 0.000071027 -0.000003870 0.000002127 -0.000092651 -0.000067435 -0.000015028 -0.000015953 -0.000124543 -0.000001598 -0.000040886 0.000090103 0.000027863 -0.000002845 0.000058084 0.000003953 0.000077313 -0.000019274 -0.000033662 0.000013029 -0.000013379 -0.000007691 -0.000008379 0.000023396 -0.000011081 0.000028078 -0.000011089 -0.000002312 0.000003439 -0.000010097 -0.000000461 -0.000005110 0.000009976 0.000007218 -0.000000901 -0.000008347 -0.000001916 -0.000002483 -0.000001679 0.000008456 -0.000012336 -0.000001090 0.000000731 -0.000014245 0.000005309 0.000012913 0.000006225 0.000015631 0.000002493 0.000012919 -0.000009720 0.000007631 -0.000038477 -0.000000247 -0.000010390 0.000009603 0.000004448 -0.000002582 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,4,7,6,12,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4;s6;s4s5;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000080390 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,10,8,9,5,4,7,6,12,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4;s6;s4s5;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26468.inp" -scrdir="/scratch/" chk=000080390-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 000080390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000161 0.000037 0.009975 0.002291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.014799e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.1718506604 140 328 140 44 44 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 22 22 22 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 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,4,7,6,12,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4;s6;s4s5;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.251011 0.000000 2.592262 2.313175 0.000000 2.401496 4.892633 4.290273 0.000000 4.241723 4.224512 4.884208 2.495419 0.000000 1.382468 3.719698 2.864180 1.426730 2.859696 0.000000 2.469239 2.413206 2.425378 2.479568 2.460181 1.434950 0.000000 3.676533 5.050982 5.077194 1.406924 1.429076 2.428031 2.805393 0.000000 3.755306 2.821727 3.712011 2.859799 1.402802 2.475230 1.425526 2.427340 0.000000 2.809087 6.238354 5.229088 1.512614 3.890343 2.538393 3.859647 2.562039 4.372352 0.000000 5.759330 5.189689 6.247149 3.871894 1.518421 4.377724 3.863113 2.557277 2.551533 5.116358 0.000000 2.864516 1.389788 1.280186 3.796929 3.808101 2.482266 1.460911 4.265677 2.526571 5.019285 5.078031 0.000000 4.552056 6.123659 6.152905 2.154285 2.179940 3.419100 3.903502 1.098112 3.417972 2.757332 2.744155 5.363746 0.000000 4.633923 2.455695 4.014629 3.953739 2.176446 3.455969 2.170216 3.432897 1.094231 5.466162 2.782687 2.736139 4.339204 0.000000 2.774370 6.477236 5.249137 2.169326 4.535040 2.843436 4.201635 3.293935 4.874585 1.105320 5.797827 5.204796 3.534155 5.944950 0.000000 2.776052 6.478906 5.251306 2.169610 4.534966 2.844736 4.202938 3.293543 4.875181 1.105333 5.797515 5.206599 3.533170 5.945603 1.766268 0.000000 3.899827 7.061337 6.252744 2.170354 4.102914 3.461335 4.649026 2.674903 4.887263 1.103013 5.075849 5.925721 2.407360 5.966968 1.794932 1.794894 0.000000 6.234796 5.911563 6.888194 4.217966 2.180695 4.882497 4.511188 2.877462 3.287320 5.310978 1.106422 5.756815 2.797736 3.556404 6.136921 5.875583 5.131958 0.000000 6.273269 4.878804 6.315382 4.671665 2.178302 4.906157 4.085542 3.477624 2.662737 6.025960 1.103196 5.067161 3.815995 2.433668 6.667158 6.665660 6.090829 1.784166 0.000000 6.234983 5.905431 6.884468 4.220754 2.180825 4.882496 4.508468 2.881483 3.283849 5.315373 1.106503 5.752504 2.805031 3.550648 5.879476 6.141243 5.137663 1.779461 1.784133 0.000000 1.020610 3.674567 1.685823 3.250202 4.680449 1.958007 2.482095 4.385350 3.898427 3.823403 6.182511 2.312107 5.352249 4.594141 3.751926 3.753651 4.907452 6.724854 6.539081 6.723727 0.000000 4.714922 0.994818 2.356348 5.704017 5.211626 4.430602 3.254050 5.982599 3.809711 6.968916 6.179217 1.952186 7.066637 3.427014 7.133007 7.134873 7.855292 6.892898 5.830639 6.886520 3.966559 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,10,8,9,5,4,7,6,12,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s1s4;s6;s4s5;s5s7;s4;s5;s2s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1856989 0.8275294 0.4903728 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= 4278 NPrTT= 22018 LenC2= 4042 LenP2D= 14183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.66D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.683500862930 -573.775025119706 -0.091524256775 -573.867108296405 -0.092083176700 -573.060923213663 0.806185082743 -573.857498464016 -0.796575250353 -573.947707662357 -0.090209198341 -573.948586957980 -0.000879295623 -573.948911304509 -0.000324346529 -573.948936343879 -0.000025039370 -573.948949805799 -0.000013461919 -573.948998624725 -0.000048818927 -573.948998506134 0.000000118591 -573.948998808082 -0.000000301947 -573.948998851871 -0.000000043789 -573.948998874032 -0.000000022161 -573.948998874458 -0.000000000426 -573.948998874505 -0.000000000047 -573.948998874505 0.000000000000 -573.948998875 18 5.712348937518e+02 -2.701519175624e+03 8.761634323374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.54D+02 1.25D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.16D+02 2.02D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 4.64D-01 9.38D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.34D-04 1.66D-03. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.69D-08 1.95D-05. 9 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 3.92D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 1.20D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.039 0.131 132.322 -0.004 -0.008 53.375 291.089 9.769 278.754 -0.005 -0.018 81.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT751.200S 2017-06-12T00:07:47.000+02:00 -18.82316 -18.78354 -18.78042 -10.05048 -9.97854 -9.93120 -9.92196 -9.91961 -9.91495 -9.91458 -9.89652 -9.89029 -1.03057 -0.97336 -0.94109 -0.79091 -0.72130 -0.71155 -0.63382 -0.62024 -0.61199 -0.55972 -0.52491 -0.48611 -0.46091 -0.44165 -0.43446 -0.41371 -0.39766 -0.38223 -0.37751 -0.37043 -0.35752 -0.35069 -0.34447 -0.33557 -0.32408 -0.32207 -0.30022 -0.28880 -0.28498 -0.24685 -0.23421 -0.19770 -0.09418 -0.03109 -0.00281 0.03046 0.07646 0.09512 0.10399 0.10540 0.11641 0.13238 0.14050 0.15109 0.16331 0.17021 0.17509 0.18021 0.18068 0.19234 0.21067 0.22478 0.23687 0.24204 0.25823 0.25853 0.26551 0.27380 0.28788 0.29692 0.30015 0.31657 0.34224 0.35378 0.37226 0.37759 0.38302 0.39236 0.39321 0.40587 0.41367 0.43658 0.44818 0.45567 0.46388 0.47809 0.48538 0.51951 0.52886 0.57462 0.58662 0.59344 0.63265 0.64562 0.64653 0.71561 0.71997 0.74010 0.74772 0.77291 0.77982 0.81870 0.84263 0.89150 0.89485 0.93068 0.94910 0.98748 1.00611 1.02968 1.03627 1.04707 1.05849 1.07838 1.09554 1.12165 1.14138 1.16131 1.19201 1.27230 1.29747 1.32056 1.40303 1.57082 1.71130 1.74663 22.25999 22.47933 22.55028 22.60252 22.62910 22.63960 22.67836 22.70768 22.78862 41.44987 41.52952 41.53982 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 O O O C C C C C C C C C H H H H H H H H H H -0.403606 -0.423592 -0.337458 0.379019 0.501968 -0.006176 0.127094 -0.529567 -0.547929 -0.780417 -0.814282 0.155546 0.239290 0.274182 0.243807 0.243789 0.211555 0.229685 0.227696 0.229858 0.389690 0.389850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.013916 -0.033743 -0.337458 0.379019 0.501968 -0.006176 0.127094 -0.290277 -0.273747 -0.081267 -0.127043 0.155546 0.00000 -4.78275119e-01 -8.13907397e-01 2.07156510e-04 1.48039022e+02 1.31475011e-01 1.32321562e+02 -4.06711790e-03 -8.15979131e-03 5.33754927e+01 -8.2975 -0.0009 -0.0001 0.0004 4.8939 9.0311 65.1369 84.3846 107.4895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.1324 84.3811 107.4876 132.1062 160.3764 191.4499 212.5649 256.3697 335.7825 349.6684 365.9577 431.5015 452.8369 457.7970 516.5754 566.1505 586.3213 593.8435 633.7873 696.8811 770.4089 771.7584 850.2784 888.5445 896.2614 926.4379 963.7927 991.3800 1021.6208 1047.1093 1055.4838 1076.3261 1153.4614 1217.3349 1247.5476 1284.7380 1323.2458 1396.7054 1399.4248 1401.5793 1412.3827 1423.2477 1441.6005 1454.1041 1470.6768 1478.7259 1485.8938 1576.5025 1608.8568 1644.6626 2976.1632 2985.6667 3026.7401 3052.7601 3065.0171 3086.5660 3094.5234 3114.5840 3160.4154 3529.2201 1.0695 4.6820 1.0715 5.2683 4.3780 4.7172 3.1366 2.5872 3.9236 4.4414 6.6284 9.7472 5.8339 3.2237 4.2804 2.8836 1.2428 4.0518 4.6153 5.3649 5.2297 4.8713 1.0823 1.3926 5.1259 1.3565 4.5829 1.7015 1.4577 1.5086 1.5680 2.2212 1.6434 1.8009 2.5061 2.7542 2.1862 3.0297 1.3513 1.4121 2.2771 2.6176 3.2852 1.0449 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