Gaussian 09 GINC-KIMIK2023 CBGUSER 000100832 EM64L-G09RevD.01 25-Jul-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 189.07160959999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,12.1/rA:22FFFOO1NNCCCCC3CHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s8;s4s9;s5s7;s1s2s3s12;s8;s8;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22390.inp" -scrdir="/scratch/" chk=000100832.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 0 0 0 0 0 0 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 10 11 12 7 8 9 12 22 10 14 15 11 16 17 18 19 20 21 13 1.3574 1.3572 1.3574 1.4286 1.4285 1.2282 1.3818 1.4678 1.4678 1.3785 1.0159 1.526 1.0964 1.0983 1.5261 1.0982 1.0964 1.0947 1.0968 1.0969 1.0947 1.5004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 6 6 12 6 6 6 10 10 14 6 6 6 11 11 16 4 4 4 8 8 18 4 4 4 9 9 20 5 5 7 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 8 9 9 12 22 22 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 7 13 13 2 3 12 3 12 12 110.8567 110.3029 110.3055 110.2615 118.8528 118.7701 122.3767 109.7479 110.3074 110.3574 109.1001 109.3919 107.8999 109.7485 110.3564 110.312 109.3959 109.0866 107.9051 110.3782 107.6823 109.4817 109.914 111.6566 107.608 110.374 109.4865 107.6843 111.6596 109.9126 107.6037 126.3882 121.9389 111.6711 106.9168 106.7808 112.113 106.7861 111.8527 112.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 22 22 6 6 6 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 5 5 5 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 11 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 18 19 9 20 21 12 22 12 22 10 14 15 10 14 15 11 16 17 11 16 17 5 13 5 13 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 1 2 3 1 2 3 -59.7022 -179.6882 63.5961 59.6971 -63.6053 179.6804 -120.0065 60.2072 117.9468 -61.8395 -178.7577 61.0067 -58.1283 -56.6851 -176.9207 63.9444 178.7541 58.1199 -61.0237 56.6829 -63.9512 176.9052 0.012 -179.4971 179.7902 0.2811 57.8866 176.5194 -64.1384 178.8532 -62.514 56.8282 -63.3255 55.3072 174.6495 -57.8822 64.148 -176.5141 63.3315 -174.6382 -55.3004 -178.8465 -56.8163 62.5216 -179.533 -59.4435 60.4241 0.0013 120.0908 -120.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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= 4656 NPrTT= 24171 LenC2= 4256 LenP2D= 14778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.02D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00766 0.00955 0.01044 0.01432 0.01746 0.01980 0.02361 0.03344 0.03428 0.04435 0.05206 0.05247 0.05614 0.05789 0.06365 0.06402 0.08478 0.08791 0.08825 0.09127 0.09970 0.10667 0.10844 0.11598 0.11626 0.13220 0.15279 0.15990 0.16410 0.18345 0.21264 0.22133 0.22456 0.23504 0.25140 0.27093 0.28206 0.28452 0.29995 0.31003 0.33850 0.34033 0.34050 0.34080 0.34112 0.34279 0.34289 0.34509 0.35711 0.36976 0.38161 0.40077 0.41604 0.45613 0.48471 0.50330 0.52198 0.52688 0.94149 RFO step: Lambda=-2.36899922D-07. 1 2 0.00101500 0.00000084 0.00000068 0.00000031 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 A36 A37 A38 A39 A40 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 2.70888 2.65370 2.64876 2.77964 2.78042 2.36366 2.68121 2.81618 2.81970 2.60962 1.95039 2.91047 2.08574 2.11165 2.90994 2.11044 2.08562 2.08204 2.09773 2.09768 2.08194 2.95414 1.91156 1.94654 1.95012 1.96254 2.10596 2.09170 2.08544 1.89351 1.89552 1.94555 1.92048 1.90824 1.90055 1.89266 1.94457 1.89438 1.91043 1.92051 1.90127 1.93830 1.84757 1.91892 1.93213 1.91035 1.91584 1.93767 1.91889 1.84727 1.91081 1.93246 1.91599 2.23963 2.08774 1.95579 1.85792 1.86018 1.97545 1.88012 1.94139 1.94328 -1.04809 3.13704 1.06885 1.04915 -1.06792 -3.13611 -2.11538 1.04070 1.95464 -1.17246 3.08396 0.99678 -1.09711 -0.99284 -3.08003 1.10927 -3.08499 1.09454 -0.99891 0.99375 -1.10991 3.07983 0.00289 -3.13119 3.13004 -0.00404 1.00792 3.05504 -1.11403 3.07941 -1.15666 0.95746 -1.11720 0.92992 3.04404 -1.00923 1.11258 -3.05580 1.11550 -3.04588 -0.93107 -3.07885 -0.95704 1.15777 3.10000 -1.09234 1.00488 -0.04837 2.04247 -2.14350 -0.00027 0.00005 0.00004 0.00005 0.00006 -0.00013 0.00001 -0.00002 0.00000 -0.00006 -0.00004 -0.00001 -0.00001 -0.00007 -0.00002 -0.00007 -0.00001 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00115 0.00039 0.00034 0.00002 0.00004 -0.00024 0.00016 -0.00002 0.00005 -0.00024 -0.00011 0.00004 -0.00003 -0.00026 0.00002 -0.00027 -0.00003 -0.00007 -0.00015 -0.00015 -0.00007 0.00001 0.00012 -0.00004 -0.00008 0.00010 -0.00003 -0.00015 0.00017 -0.00021 0.00001 0.00000 0.00001 0.00005 0.00014 -0.00020 -0.00005 0.00000 0.00009 0.00002 0.00014 -0.00020 -0.00017 -0.00004 0.00026 -0.00002 0.00017 -0.00019 -0.00004 -0.00019 0.00000 0.00025 0.00017 0.00017 0.00000 -0.00017 0.00018 0.00017 0.00036 -0.00016 -0.00029 -0.00024 -0.00028 -0.00038 -0.00047 0.00025 0.00041 0.00033 -0.00057 -0.00052 -0.00061 -0.00056 -0.00032 -0.00021 -0.00039 -0.00038 -0.00027 -0.00045 0.00032 0.00037 0.00022 0.00035 0.00041 0.00026 0.00004 0.00014 -0.00001 0.00009 0.00016 -0.00001 0.00036 0.00005 -0.00012 0.00025 0.00026 0.00009 0.00045 -0.00009 -0.00027 0.00011 -0.00022 -0.00040 -0.00003 0.00002 -0.00016 0.00021 0.00144 0.00171 0.00114 0.00136 0.00163 0.00106 -0.00005 -0.00001 -0.00005 0.00014 0.00017 0.00003 -0.00002 -0.00007 0.00001 0.00008 0.00000 -0.00005 0.00000 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00004 0.00000 -0.00002 -0.00007 0.00008 0.00000 -0.00001 0.00010 0.00003 -0.00010 -0.00002 -0.00002 0.00008 -0.00005 -0.00005 0.00004 0.00000 -0.00005 0.00006 0.00003 -0.00001 -0.00004 0.00001 -0.00008 0.00002 0.00006 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00008 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00009 0.00006 0.00013 0.00007 -0.00165 -0.00135 -0.00166 -0.00136 -0.00012 -0.00015 -0.00018 -0.00009 -0.00012 -0.00016 0.00012 0.00015 0.00013 0.00013 0.00015 0.00014 -0.00021 -0.00023 -0.00051 -0.00054 0.00003 0.00008 0.00006 0.00004 0.00008 0.00006 -0.00002 0.00002 0.00000 -0.00009 -0.00013 -0.00013 -0.00004 -0.00008 -0.00007 -0.00004 -0.00008 -0.00007 0.00041 0.00042 0.00042 0.00043 0.00044 0.00044 -0.00120 0.00038 0.00029 0.00016 0.00021 -0.00021 0.00014 -0.00009 0.00006 -0.00016 -0.00012 -0.00001 -0.00003 -0.00024 -0.00005 -0.00028 -0.00004 -0.00008 -0.00016 -0.00017 -0.00008 0.00004 0.00009 -0.00007 -0.00004 0.00010 -0.00004 -0.00022 0.00026 -0.00021 0.00000 0.00010 0.00004 -0.00005 0.00012 -0.00021 0.00003 -0.00005 0.00004 0.00006 0.00014 -0.00025 -0.00010 -0.00001 0.00025 -0.00006 0.00018 -0.00027 -0.00003 -0.00013 -0.00002 0.00027 0.00018 0.00014 -0.00004 -0.00010 0.00021 0.00017 0.00034 -0.00016 -0.00031 -0.00024 -0.00031 -0.00041 -0.00056 0.00031 0.00054 0.00041 -0.00221 -0.00186 -0.00227 -0.00192 -0.00044 -0.00037 -0.00057 -0.00047 -0.00040 -0.00060 0.00044 0.00052 0.00035 0.00048 0.00056 0.00040 -0.00016 -0.00010 -0.00051 -0.00045 0.00020 0.00007 0.00041 0.00009 -0.00003 0.00031 0.00023 0.00011 0.00045 -0.00018 -0.00040 -0.00002 -0.00026 -0.00048 -0.00010 -0.00002 -0.00025 0.00014 0.00185 0.00213 0.00156 0.00179 0.00207 0.00150 2.70768 2.65408 2.64905 2.77981 2.78063 2.36345 2.68135 2.81609 2.81977 2.60946 1.95028 2.91046 2.08571 2.11141 2.90988 2.11015 2.08558 2.08197 2.09757 2.09752 2.08186 2.95418 1.91165 1.94647 1.95008 1.96264 2.10592 2.09148 2.08569 1.89330 1.89552 1.94565 1.92052 1.90819 1.90067 1.89244 1.94460 1.89433 1.91046 1.92057 1.90141 1.93804 1.84746 1.91891 1.93239 1.91029 1.91602 1.93740 1.91886 1.84715 1.91078 1.93272 1.91617 2.23977 2.08770 1.95569 1.85813 1.86035 1.97579 1.87997 1.94108 1.94304 -1.04840 3.13663 1.06829 1.04947 -1.06738 -3.13571 -2.11760 1.03884 1.95238 -1.17437 3.08352 0.99641 -1.09769 -0.99331 -3.08043 1.10866 -3.08455 1.09505 -0.99855 0.99423 -1.10935 3.08023 0.00272 -3.13129 3.12952 -0.00449 1.00812 3.05511 -1.11362 3.07950 -1.15669 0.95777 -1.11696 0.93003 3.04449 -1.00941 1.11218 -3.05581 1.11524 -3.04636 -0.93117 -3.07887 -0.95729 1.15791 3.10185 -1.09021 1.00644 -0.04659 2.04454 -2.14199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000035 0.006713 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 10 11 12 7 8 9 12 22 10 14 15 11 16 17 18 19 20 21 13 1.4335 1.4043 1.4017 1.4709 1.4713 1.2508 1.4188 1.4903 1.4921 1.3809 1.0321 1.5402 1.1037 1.1174 1.5399 1.1168 1.1037 1.1018 1.1101 1.11 1.1017 1.5633 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 7 7 8 6 6 12 6 6 6 10 10 14 6 6 6 11 11 16 4 4 4 8 8 18 4 4 4 9 9 20 5 5 7 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 8 9 9 12 22 22 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 7 13 13 2 3 12 3 12 12 109.5244 111.5283 111.7338 112.445 120.6626 119.8455 119.4867 108.49 108.6053 111.472 110.0354 109.3341 108.8935 108.4413 111.4158 108.5402 109.4593 110.0373 108.9347 111.0563 105.8578 109.946 110.703 109.4551 109.7695 111.0206 109.9441 105.8409 109.4812 110.7216 109.7782 128.3216 119.6188 112.0583 106.4509 106.5807 113.1847 107.7231 111.2334 111.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 22 22 6 6 6 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 5 5 5 7 7 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 10 10 10 11 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 8 18 19 9 20 21 12 22 12 22 10 14 15 10 14 15 11 16 17 11 16 17 5 13 5 13 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 1 2 3 1 2 -60.0509 179.7393 61.2403 60.1119 -61.1873 -179.686 -121.2025 59.6278 111.9927 -67.1769 176.698 57.1111 -62.8599 -56.8857 -176.4726 63.5563 -176.7568 62.7124 -57.2331 56.9376 -63.5932 176.4613 0.1653 -179.4041 179.3379 -0.2315 57.7496 175.0409 -63.8292 176.437 -66.2718 54.8582 -64.0107 53.2805 174.4105 -57.8245 63.7461 -175.0842 63.9134 -174.516 -53.3463 -176.4049 -54.8344 66.3353 177.617 -62.5866 57.5753 -2.7716 117.0248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.07160959999993 AuxInfo=1/0/N:8,9,10,11,12,13,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,12.1/rA:22FFFOO1NNCCCCC3CHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s8;s4s9;s5s7;s1s2s3s12;s8;s8;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 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1.13099 0.86125 1.03154 0.90033 1.31727 1.21215 1.40295 0.42278 0.36255 0.48438 1.13099 0.86125 1.03150 0.90043 1.31312 1.22296 1.39630 0.42022 0.37007 0.47964 1.13230 0.85946 0.94299 0.88126 1.20961 0.94952 1.28884 0.40707 0.11700 0.43567 1.13252 0.85914 0.98207 0.83840 1.32469 1.00825 1.05006 0.41647 0.35044 0.19318 1.15940 0.83074 0.84277 0.75161 0.81892 0.93595 1.25357 0.01035 0.04186 0.35526 1.15914 0.83113 0.83040 0.69311 0.91689 1.20071 0.99612 0.07950 0.48223 0.19495 1.17428 0.81413 0.73745 0.59376 0.88790 0.84635 0.92860 0.08351 0.11979 0.18402 1.17428 0.81413 0.73744 0.59363 0.88933 0.84981 0.92355 0.08439 0.12254 0.17979 1.17433 0.81417 0.74640 0.59250 0.86435 0.81583 0.94285 0.10031 0.10035 0.17243 1.17433 0.81417 0.74641 0.59254 0.86202 0.81109 0.94990 0.09899 0.09739 0.17693 1.17439 0.81426 0.79872 0.17988 0.88379 0.78839 0.88226 0.11164 0.16127 0.05710 1.17468 0.81383 0.83488 0.21847 0.90274 0.72058 0.74616 0.11071 0.07495 0.08875 0.51492 0.24066 0.51763 0.28345 0.51762 0.28303 0.51492 0.24062 0.51831 0.25412 0.51708 0.26903 0.51706 0.26902 0.51832 0.25407 0.49131 0.18731 -2.6688 0.1239 2.7983 3.8688 -88.7686 -68.1732 -79.3540 0.0944 5.1967 -0.2967 -10.0033 10.5921 -0.5887 0.0944 5.1967 -0.2967 56.2689 -0.1752 9.5185 -10.3810 0.0718 -14.3305 2.6415 0.4582 -1.1933 0.2000 -3207.4119 -378.0557 -316.8438 -0.5993 61.7105 0.2340 -0.1730 11.0645 -0.1863 -493.8358 -539.7731 -116.2369 -1.3376 -2.4959 0.5559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.07160959999993 AuxInfo=1/0/N:8,9,10,11,12,13,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,12.1/rA:22FFFOO1NNCCCCC3CHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s8;s4s9;s5s7;s1s2s3s12;s8;s8;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273102 0.000000 2.272942 2.266065 0.000000 6.703051 7.447529 7.529657 0.000000 3.649833 2.970076 2.934089 5.556398 0.000000 4.053586 4.650981 4.693480 2.875632 2.890032 0.000000 2.647251 3.403576 3.445558 4.213403 2.369305 1.418837 0.000000 4.727542 5.781225 5.351297 2.482653 3.972567 1.490261 2.405371 0.000000 4.770847 5.200060 5.779417 2.482224 3.857681 1.492123 2.409858 2.478966 0.000000 6.217457 7.064638 6.733076 1.470924 4.921029 2.459424 3.737861 1.540153 2.885956 0.000000 6.249073 6.611459 7.066951 1.471335 4.830335 2.459940 3.740129 2.886018 1.539872 2.403132 0.000000 2.502625 2.450695 2.450168 5.301613 1.250796 2.432813 1.380950 3.488237 3.424076 4.716605 4.669880 0.000000 1.433477 1.404279 1.401665 6.644842 2.437425 3.790747 2.443827 4.691409 4.647791 6.073516 6.040167 1.563266 0.000000 4.662578 5.750245 4.900880 3.433298 3.804707 2.118644 2.630757 1.103727 3.419646 2.180611 3.861076 3.408138 4.524606 0.000000 4.640968 6.048128 5.657579 2.770257 4.728237 2.165334 2.725319 1.117436 2.793181 2.181814 3.334107 3.995278 4.939535 1.807101 0.000000 4.686799 5.455255 6.088848 2.770434 4.624431 2.165773 2.728298 2.792792 1.116794 3.333620 2.182715 3.934334 4.894047 3.799019 2.643371 0.000000 4.735810 4.708662 5.667473 3.433038 3.595374 2.119381 2.636038 3.418623 1.103664 3.860700 2.180341 3.293322 4.445445 4.224478 3.798948 1.806991 0.000000 6.883173 7.941910 7.414245 2.064748 5.847431 3.425339 4.574636 2.187637 3.871870 1.101770 3.333181 5.589550 6.856849 2.569678 2.482482 4.128924 4.898598 0.000000 6.584204 7.137051 6.759453 2.123653 4.647263 2.732120 4.027478 2.177891 3.286402 1.110071 2.664830 4.730574 6.199085 2.481203 3.098680 4.007538 4.058968 1.809285 0.000000 6.613741 6.680433 7.096482 2.123968 4.548667 2.731771 4.028782 3.285247 2.177963 2.664461 1.110046 4.682348 6.165025 4.058151 4.007091 3.099332 2.481191 3.650901 2.441856 0.000000 6.932860 7.243257 7.929436 2.064838 5.716782 3.426378 4.578424 3.872330 2.187582 3.332884 1.101714 5.522479 6.806882 4.899201 4.129984 2.484572 2.570081 4.117654 3.650684 1.809316 0.000000 2.148940 3.513679 3.581925 4.572998 3.260844 2.129760 1.032103 2.759602 2.816948 4.193075 4.229726 2.091739 2.536503 3.035135 2.650728 2.713155 3.122427 4.894544 4.694913 4.727442 4.949016 0.000000 1.9018390 0.3410789 0.3354174 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= 144 144 144 144 146 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 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= 4656 NPrTT= 24171 LenC2= 4236 LenP2D= 14608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -792.318414318787 -792.367471266247 -0.049056947460 -792.465708022794 -0.098236756547 -791.839258001548 0.626450021246 -792.522007591516 -0.682749589967 -792.576884219904 -0.054876628388 -792.580757320843 -0.003873100939 -792.581148413146 -0.000391092303 -792.581158381387 -0.000009968242 -792.581160361087 -0.000001979699 -792.580948707045 0.000211654042 -792.580948999369 -0.000000292324 -792.580948833735 0.000000165634 -792.580949072471 -0.000000238736 -792.580949088771 -0.000000016300 -792.580949089002 -0.000000000231 -792.580949089021 -0.000000000018 -792.580949089028 -0.000000000008 -792.580949089 18 7.903079256644e+02 -3.637851802427e+03 1.169345567797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04996740e+00 4.87390029e-02 1.10091818e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004121845 0.001801211 0.055900475 0.020725212 -0.037543348 -0.010630776 0.021121967 0.036405395 -0.013506975 -0.027697112 0.000269745 0.016829451 0.000746929 -0.001219660 -0.036302319 -0.015373859 0.000014312 -0.008809922 0.013163632 0.000110555 -0.006749312 -0.002530243 0.012730085 -0.009302753 -0.002625838 -0.013568927 -0.008559214 0.003394806 0.012320903 -0.001491041 0.003568190 -0.012274417 -0.000940571 -0.018668620 0.000332833 0.017907870 -0.003628474 -0.000120168 -0.015005691 0.004473607 0.002445579 -0.002751932 -0.002170193 0.001630433 0.012819232 -0.002093794 -0.000996003 0.012847353 0.004511640 -0.002480679 -0.002627817 -0.003663214 0.002794452 0.003581940 0.004642289 0.000683024 -0.009662506 0.004657147 -0.001090745 -0.009597643 -0.003621940 -0.002657084 0.003737219 0.005189713 0.000412506 0.012314933 0.055900475 0.013815589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -792.598033593766 -792.598370728554 -0.000337134788 -792.598371163489 -0.000000434935 -792.598372565510 -0.000001402021 -792.598203633323 0.000168932187 -792.598201834322 0.000001799001 -792.598204198826 -0.000002364505 -792.598204207339 -0.000000008513 -792.598204233019 -0.000000025680 -792.598204233667 -0.000000000647 -792.598204233717 -0.000000000050 -792.598204233729 -0.000000000012 -792.598204234 12 7.892017592413e+02 -3.594364328543e+03 1.148470919870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -24.327618 -24.323703 -24.323404 -18.779034 -18.778488 -14.090491 -14.062653 -10.170779 -10.050709 -9.961074 -9.960599 -9.952530 -9.951577 -1.210537 -1.134144 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13104 0.86124 1.03042 0.91134 1.40912 1.40334 1.09396 0.50506 0.50579 0.33159 1.13105 0.86122 1.03365 0.91077 1.32924 1.17445 1.40236 0.44165 0.36481 0.49220 1.13104 0.86122 1.03388 0.91016 1.30752 1.22591 1.37306 0.42816 0.39302 0.47424 1.13243 0.85934 0.95066 0.90274 1.17810 0.93475 1.28701 0.40775 0.14630 0.44663 1.13258 0.85909 0.98475 0.84865 1.31546 1.01434 1.03235 0.42356 0.35931 0.20082 1.15947 0.83075 0.84241 0.76386 0.79170 0.92517 1.25648 0.02684 0.05578 0.37959 1.15920 0.83113 0.82939 0.70754 0.90288 1.19169 0.99025 0.08646 0.47943 0.19737 1.17434 0.81418 0.73725 0.60782 0.87845 0.83148 0.92355 0.08124 0.11380 0.19047 1.17435 0.81418 0.73745 0.60723 0.88197 0.82784 0.92267 0.08212 0.11139 0.18922 1.17440 0.81417 0.74566 0.61013 0.85651 0.79736 0.93556 0.09972 0.10111 0.17267 1.17440 0.81417 0.74571 0.61003 0.85081 0.80119 0.93750 0.09662 0.10386 0.17389 1.17449 0.81432 0.79806 0.21180 0.86185 0.77870 0.86894 0.09206 0.16583 0.04901 1.17496 0.81376 0.83145 0.31543 0.87461 0.68791 0.70388 0.11180 0.07234 0.08333 0.51121 0.24815 0.50960 0.29003 0.50974 0.28834 0.51128 0.24779 0.51451 0.26054 0.51108 0.27654 0.51103 0.27609 0.51450 0.26040 0.48339 0.18826 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 F F F O O N N C C C C C C H H H H H H H H H -0.182901 -0.141386 -0.138211 -0.245701 -0.170920 -0.032054 -0.375351 -0.352573 -0.348417 -0.307286 -0.308190 0.184953 0.330528 0.240638 0.200366 0.201921 0.240928 0.224946 0.212382 0.212884 0.225101 0.328344 0.00000 -1.11473412e+00 9.95281632e-02 1.07326463e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8334 0.2530 2.7280 3.9413 -90.4617 -68.2080 -79.5904 0.0614 4.5560 -0.3322 -11.0417 11.2120 -0.1703 0.0614 4.5560 -0.3322 55.2992 1.1665 9.7589 -12.3555 1.5875 -13.5390 0.4882 1.0923 -0.9600 -0.4158 -3373.7340 -396.1285 -331.4306 -1.3362 53.1143 5.0193 -4.5060 12.8462 -5.9303 -515.0172 -567.6821 -121.8462 -1.4873 -1.9457 1.2225 0 -792.5982042 4.037E-9 7.019E-5 -8.2092272,8.3358678,-0.1266406,0.0456685,3.3872508,-0.2469793 C01 [X(C6H9F3N2O2)] -1.1147341 0.0995282 1.0732646 @ 0.000009336 -0.000039897 -0.000263869 0.000018280 -0.000047032 -0.000031273 0.000012779 0.000030974 -0.000023683 -0.000023181 0.000008027 0.000061262 0.000028744 -0.000010497 0.000135336 -0.000066701 0.000029087 -0.000005155 0.000111992 0.000009029 0.000009175 0.000029258 -0.000016464 0.000077427 0.000007658 -0.000012815 0.000071523 0.000020068 0.000109369 -0.000076443 0.000035105 -0.000113721 -0.000079650 -0.000072434 -0.000009469 -0.000112695 -0.000061082 0.000044459 0.000334898 -0.000003290 -0.000007250 0.000005032 -0.000005554 -0.000009517 -0.000068963 -0.000004234 0.000011776 -0.000075505 -0.000005977 0.000010446 0.000002087 -0.000000955 -0.000026631 -0.000007348 0.000005832 -0.000011217 0.000046522 0.000001860 0.000017079 0.000046245 -0.000005948 0.000031411 -0.000008881 -0.000031556 0.000002852 -0.000036043 189.07160959999993 AuxInfo=1/0/N:8,9,10,11,12,13,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,12.1/rA:22FFFOO1NNCCCCC3CHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s8;s4s9;s5s7;s1s2s3s12;s8;s8;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000100832 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H9F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.07160959999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,12.1/rA:22FFFOO1NNCCCCC3CHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s8;s4s9;s5s7;s1s2s3s12;s8;s8;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22992.inp" -scrdir="/scratch/" chk=000100832-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 000100832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 0 0 0 0 0 0 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| 0.000348 0.000091 0.072726 0.020941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.013283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.0934935285 148 348 148 51 51 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 0 189.07160959999993 AuxInfo=1/0/N:8,9,10,11,12,13,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,12.1/rA:22FFFOO1NNCCCCC3CHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s8;s4s9;s5s7;s1s2s3s12;s8;s8;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273102 0.000000 2.272942 2.266065 0.000000 6.703051 7.447529 7.529656 0.000000 3.649832 2.970076 2.934089 5.556398 0.000000 4.053586 4.650982 4.693480 2.875631 2.890032 0.000000 2.647251 3.403576 3.445558 4.213403 2.369304 1.418837 0.000000 4.727542 5.781225 5.351297 2.482653 3.972567 1.490261 2.405371 0.000000 4.770847 5.200060 5.779416 2.482223 3.857681 1.492123 2.409858 2.478966 0.000000 6.217457 7.064639 6.733075 1.470923 4.921029 2.459423 3.737861 1.540153 2.885956 0.000000 6.249073 6.611460 7.066951 1.471335 4.830335 2.459940 3.740129 2.886018 1.539872 2.403132 0.000000 2.502625 2.450696 2.450168 5.301612 1.250795 2.432813 1.380950 3.488237 3.424076 4.716605 4.669879 0.000000 1.433476 1.404279 1.401665 6.644842 2.437425 3.790748 2.443827 4.691409 4.647791 6.073516 6.040168 1.563267 0.000000 4.662578 5.750245 4.900880 3.433298 3.804707 2.118644 2.630757 1.103727 3.419646 2.180611 3.861076 3.408138 4.524606 0.000000 4.640968 6.048128 5.657578 2.770257 4.728237 2.165335 2.725319 1.117436 2.793181 2.181814 3.334108 3.995278 4.939535 1.807101 0.000000 4.686799 5.455256 6.088848 2.770433 4.624432 2.165774 2.728298 2.792792 1.116795 3.333620 2.182715 3.934334 4.894047 3.799019 2.643371 0.000000 4.735810 4.708663 5.667473 3.433038 3.595375 2.119381 2.636038 3.418623 1.103665 3.860700 2.180341 3.293322 4.445446 4.224478 3.798948 1.806991 0.000000 6.883174 7.941910 7.414245 2.064748 5.847431 3.425339 4.574637 2.187637 3.871870 1.101770 3.333181 5.589550 6.856849 2.569678 2.482482 4.128924 4.898598 0.000000 6.584204 7.137051 6.759452 2.123653 4.647263 2.732120 4.027478 2.177891 3.286402 1.110071 2.664830 4.730574 6.199086 2.481203 3.098680 4.007538 4.058968 1.809284 0.000000 6.613742 6.680433 7.096482 2.123968 4.548667 2.731771 4.028783 3.285247 2.177963 2.664461 1.110046 4.682348 6.165026 4.058151 4.007092 3.099333 2.481191 3.650901 2.441857 0.000000 6.932860 7.243257 7.929436 2.064838 5.716782 3.426378 4.578424 3.872329 2.187582 3.332883 1.101714 5.522479 6.806882 4.899201 4.129985 2.484572 2.570081 4.117654 3.650684 1.809315 0.000000 2.148940 3.513680 3.581925 4.572998 3.260843 2.129760 1.032103 2.759602 2.816948 4.193075 4.229726 2.091739 2.536503 3.035135 2.650728 2.713155 3.122427 4.894544 4.694913 4.727443 4.949016 0.000000 C6H9F3N2O2 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 0 189.07160959999993 AuxInfo=1/0/N:8,9,10,11,12,13,1,2,3,7,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,12.1/rA:22FFFOO1NNCCCCC3CHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s8;s4s9;s5s7;s1s2s3s12;s8;s8;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9018395 0.3410789 0.3354174 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= 4656 NPrTT= 24171 LenC2= 4236 LenP2D= 14608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -792.320674235479 -792.336707816920 -0.016033581441 -792.452517349462 -0.115809532542 -791.668053914846 0.784463434617 -792.531460018351 -0.863406103505 -792.583224584170 -0.051764565819 -792.596687298953 -0.013462714783 -792.598124371214 -0.001437072261 -792.598187757783 -0.000063386569 -792.598197713610 -0.000009955827 -792.598201140370 -0.000003426760 -792.598160768560 0.000040371810 -792.598160018906 0.000000749654 -792.598161063066 -0.000001044160 -792.598161072599 -0.000000009533 -792.598161109017 -0.000000036418 -792.598161109573 -0.000000000557 -792.598161109588 -0.000000000015 -792.598161109595 -0.000000000006 -792.598161110 19 7.892019146443e+02 -3.594364658066e+03 1.148471088784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452416. 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= 11026 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= 7.17D-15 1.45D-09 XBig12= 1.11D+02 5.46D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.17D-15 1.45D-09 XBig12= 6.03D+01 1.77D+00. 66 vectors produced by pass 2 Test12= 7.17D-15 1.45D-09 XBig12= 3.02D-01 1.51D-01. 66 vectors produced by pass 3 Test12= 7.17D-15 1.45D-09 XBig12= 5.63D-04 3.05D-03. 45 vectors produced by pass 4 Test12= 7.17D-15 1.45D-09 XBig12= 1.12D-07 2.93D-05. 9 vectors produced by pass 5 Test12= 7.17D-15 1.45D-09 XBig12= 6.74D-12 2.90D-07. 3 vectors produced by pass 6 Test12= 7.17D-15 1.45D-09 XBig12= 1.47D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.933 0.898 77.280 4.015 1.263 78.380 143.453 3.052 123.601 16.491 8.961 162.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762S 2017-07-25T04:33:05.000+02:00 -24.32763 -24.32370 -24.32341 -18.77903 -18.77847 -14.09049 -14.06265 -10.17078 -10.05070 -9.96107 -9.96060 -9.95252 -9.95158 -1.21054 -1.13414 -1.13316 -0.99861 -0.95804 -0.93869 -0.81291 -0.72554 -0.69805 -0.64475 -0.61406 -0.57970 -0.56836 -0.54082 -0.53639 -0.52665 -0.50335 -0.45084 -0.44467 -0.43831 -0.41247 -0.41129 -0.40933 -0.40396 -0.39804 -0.39235 -0.38385 -0.37799 -0.36884 -0.36654 -0.36350 -0.34489 -0.33786 -0.27926 -0.26241 -0.24668 -0.22709 -0.21585 -0.08313 -0.00187 0.01835 0.03269 0.04055 0.07040 0.07321 0.08466 0.08645 0.10458 0.10955 0.11746 0.13050 0.13207 0.15147 0.15326 0.16025 0.16659 0.18438 0.18986 0.19065 0.21331 0.22907 0.25325 0.27229 0.27458 0.29173 0.29634 0.30300 0.30541 0.30806 0.34039 0.34352 0.35727 0.36932 0.38978 0.39318 0.42206 0.44572 0.45864 0.46661 0.48339 0.57730 0.59762 0.61651 0.63865 0.71118 0.71651 0.71876 0.74109 0.75001 0.76755 0.79169 0.81620 0.84306 0.85408 0.87679 0.88310 0.89256 0.90061 0.90808 0.93933 0.94835 0.98650 1.00222 1.02680 1.06180 1.06705 1.08175 1.08981 1.11860 1.12187 1.13687 1.18205 1.19443 1.20389 1.32275 1.44657 1.47360 1.64420 1.69327 1.76784 1.81793 2.09714 22.20557 22.41494 22.44979 22.52132 22.57376 22.61823 31.41065 31.48851 41.50091 41.51109 52.88041 52.89689 53.01494 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 F F F O O N N C C C C C C H H H H H H H H H -0.182894 -0.141384 -0.138210 -0.245722 -0.170946 -0.032156 -0.375360 -0.352468 -0.348357 -0.307267 -0.308171 0.185001 0.330516 0.240644 0.200324 0.201907 0.240937 0.224943 0.212363 0.212866 0.225094 0.328340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F O O N N C C C C C C -0.182894 -0.141384 -0.138210 -0.245722 -0.170946 -0.032156 -0.047020 0.088501 0.094487 0.130039 0.129788 0.185001 0.330516 0.00000 -1.10817279e+00 -2.12696351e-01 -1.06353696e+00 1.03932831e+02 8.98331092e-01 7.72798230e+01 4.01510116e+00 1.26262825e+00 7.83795816e+01 -18.7314 -11.9954 -0.0015 -0.0015 -0.0014 4.0101 9.0979 24.4077 57.7251 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 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