Gaussian 09 GINC-KIMIK2077 CBGUSER 000192809 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.1441999999999 0 1 AuxInfo=1/0/N:11,12,10,13,7,9,8,6,4,5,3,2,1/E:(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.1,10.1/rA:20SOOO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s7s8;s7;s9s11;s2s3;s10;s11;s12;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27336.inp" -scrdir="/scratch/" chk=000192809.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 6 6 7 7 8 8 9 10 11 11 12 13 13 4 5 6 7 8 13 9 13 19 20 10 11 9 10 12 14 12 15 16 17 18 1.4487 1.4472 1.7196 1.7302 1.3914 1.4629 1.3791 1.472 1.0175 1.0175 1.4156 1.3915 1.4312 1.3747 1.3785 1.0931 1.4137 1.098 1.0867 1.0983 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 9 1 1 19 1 1 10 2 2 9 3 3 8 7 7 8 7 7 12 9 9 11 2 2 2 3 3 17 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 13 13 19 20 20 10 11 11 9 10 10 8 12 12 8 14 14 12 15 15 11 16 16 3 17 18 17 18 18 121.3033 105.6441 109.1065 105.8579 109.6467 103.7625 106.0105 106.2682 118.2068 118.2716 109.1085 118.1115 119.5079 122.3805 109.8538 128.0195 122.1265 109.9181 127.9901 122.0913 115.6826 121.9888 122.3224 121.8043 120.0449 118.1474 115.9121 122.3784 121.7093 107.9486 108.1428 108.1227 107.6308 107.6344 117.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 7 7 4 4 5 5 6 6 13 13 8 8 8 13 13 9 9 9 1 1 11 11 1 1 10 10 2 2 10 10 2 2 9 9 3 3 8 8 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 13 13 13 9 9 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 19 20 19 20 19 20 10 11 10 11 10 11 9 10 3 17 18 8 12 2 17 18 8 14 8 14 12 15 12 15 3 12 3 12 7 14 7 14 11 16 11 16 9 16 9 16 -1.2444 134.0097 -131.0698 4.1843 113.4989 -111.247 -158.2555 21.5862 -23.2222 156.6195 89.4935 -90.6648 -0.1603 179.7229 0.2642 -115.9148 116.4369 0.1745 -179.5765 -0.2712 116.2415 -116.7622 -179.5625 1.3182 0.6006 -178.5187 179.6459 -1.0372 -0.5194 178.7975 -0.0098 179.7586 -179.9011 -0.1327 179.848 -1.0359 -0.2817 178.8344 179.96 0.136 0.2363 -179.5877 0.08 179.9052 -179.2494 0.5759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 23729 LenC2= 4251 LenP2D= 14566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.82D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00676 0.01013 0.01281 0.01731 0.01761 0.01815 0.01987 0.02014 0.02059 0.02111 0.02198 0.02245 0.02278 0.07378 0.10007 0.10231 0.10888 0.11489 0.11780 0.12042 0.13702 0.15839 0.15996 0.16005 0.16018 0.17646 0.19755 0.22408 0.23725 0.24579 0.24666 0.25016 0.25030 0.25742 0.29037 0.33866 0.33879 0.33922 0.34070 0.34459 0.35212 0.35245 0.38100 0.40337 0.41141 0.43340 0.44737 0.45444 0.45990 0.47815 0.48215 0.48936 0.52320 0.96866 RFO step: Lambda=-1.36681331D-06. 1 2 3 0.00193447 0.00000498 0.00000000 0.00001067 0.00000939 0.00000939 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D45 D46 3.07968 3.08033 3.48140 3.54001 2.66747 2.81385 2.66251 2.81816 1.95380 1.95386 2.67335 2.65241 2.67581 2.63492 2.64139 2.06486 2.68543 2.06716 2.06370 2.08459 2.08348 2.16027 1.85541 1.87993 1.85078 1.87784 1.80998 1.84504 1.84701 1.88352 1.88192 1.97584 2.04304 2.05691 2.18302 1.92920 2.22374 2.13025 1.92743 2.21865 2.13706 1.99863 2.12868 2.15547 2.07618 2.09500 2.11163 2.04117 2.12048 2.12153 1.87571 1.90368 1.90331 1.90114 1.90140 1.97603 0.07809 2.21814 -2.24980 -0.10975 2.05780 -2.08533 -2.74978 0.37083 -0.38453 2.73609 1.57143 -1.59114 -0.01551 3.12480 0.02506 -2.03347 2.08369 0.01636 -3.11515 -0.02543 2.03475 -2.08530 3.12776 0.01615 0.00883 -3.10278 -3.12671 -0.01433 -0.00794 3.10444 -0.00056 3.13150 -3.14095 -0.00889 -3.14060 -0.02952 -0.00043 3.11065 3.14010 0.00217 0.00970 -3.12823 -0.00164 3.13628 -3.11373 0.02419 -0.00032 -0.00037 0.00010 0.00053 0.00007 -0.00007 0.00003 0.00002 -0.00012 -0.00011 -0.00014 -0.00009 -0.00005 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00007 0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00001 -0.00005 -0.00010 0.00015 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00010 0.00009 0.00001 -0.00006 0.00003 0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00007 -0.00001 -0.00004 0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00125 -0.00128 0.00233 0.00035 0.00026 -0.00039 -0.00002 -0.00007 -0.00028 -0.00027 -0.00034 -0.00013 -0.00015 0.00009 -0.00001 -0.00005 -0.00008 0.00001 -0.00007 -0.00001 -0.00010 -0.00055 0.00024 0.00043 -0.00047 0.00086 -0.00060 -0.00003 -0.00006 -0.00081 -0.00119 -0.00058 -0.00004 -0.00019 0.00024 -0.00008 -0.00013 0.00020 0.00002 0.00002 -0.00004 -0.00030 0.00042 -0.00012 0.00004 0.00013 -0.00017 -0.00014 0.00004 0.00010 0.00010 -0.00017 -0.00031 -0.00035 -0.00037 0.00106 -0.00169 -0.00372 -0.00085 -0.00288 -0.00137 -0.00340 -0.00098 -0.00074 -0.00069 -0.00045 -0.00115 -0.00091 -0.00089 -0.00070 0.00151 0.00197 0.00096 0.00105 0.00058 -0.00157 -0.00191 -0.00106 -0.00007 -0.00004 -0.00033 -0.00029 -0.00011 -0.00001 0.00014 0.00025 -0.00010 0.00034 -0.00029 0.00016 -0.00004 -0.00007 0.00017 0.00015 0.00018 0.00042 -0.00035 -0.00011 0.00020 -0.00004 0.00009 -0.00015 0.00001 -0.00004 0.00057 0.00164 0.00007 0.00010 0.00011 0.00026 0.00009 0.00011 -0.00007 -0.00006 -0.00004 0.00010 0.00008 0.00001 0.00008 0.00001 0.00003 0.00003 -0.00002 0.00014 0.00057 -0.00030 -0.00015 -0.00013 -0.00016 0.00002 -0.00004 -0.00028 -0.00059 0.00013 -0.00015 -0.00029 0.00044 0.00002 -0.00002 0.00000 0.00003 -0.00009 0.00006 -0.00024 0.00027 -0.00001 -0.00032 0.00009 0.00024 0.00005 -0.00009 0.00004 -0.00008 0.00005 0.00027 -0.00003 0.00004 -0.00025 -0.00210 -0.00246 -0.00256 -0.00292 -0.00228 -0.00264 -0.00093 -0.00110 -0.00108 -0.00126 -0.00137 -0.00155 -0.00124 -0.00072 0.00165 0.00170 0.00180 0.00073 0.00073 -0.00146 -0.00146 -0.00177 0.00049 -0.00034 0.00070 -0.00014 -0.00022 0.00008 -0.00042 -0.00012 0.00033 0.00033 -0.00015 -0.00015 -0.00096 -0.00011 -0.00040 0.00046 0.00045 -0.00009 0.00045 -0.00009 -0.00017 0.00036 -0.00047 0.00006 -0.00124 -0.00132 0.00290 0.00199 0.00033 -0.00029 0.00009 0.00019 -0.00018 -0.00016 -0.00040 -0.00018 -0.00019 0.00019 0.00007 -0.00004 0.00000 0.00002 -0.00004 0.00002 -0.00012 -0.00041 0.00080 0.00013 -0.00062 0.00073 -0.00077 -0.00001 -0.00010 -0.00113 -0.00181 -0.00052 -0.00020 -0.00048 0.00068 -0.00005 -0.00014 0.00020 0.00005 -0.00008 0.00003 -0.00054 0.00069 -0.00013 -0.00028 0.00022 0.00007 -0.00009 -0.00005 0.00014 0.00002 -0.00012 -0.00003 -0.00038 -0.00033 0.00081 -0.00381 -0.00616 -0.00342 -0.00578 -0.00367 -0.00602 -0.00191 -0.00184 -0.00177 -0.00171 -0.00252 -0.00246 -0.00213 -0.00142 0.00316 0.00367 0.00276 0.00178 0.00131 -0.00304 -0.00338 -0.00283 0.00042 -0.00038 0.00037 -0.00043 -0.00033 0.00007 -0.00028 0.00013 0.00022 0.00067 -0.00044 0.00001 -0.00100 -0.00017 -0.00023 0.00061 0.00062 0.00033 0.00009 -0.00020 0.00003 0.00032 -0.00039 -0.00009 3.07844 3.07901 3.48429 3.54200 2.66781 2.81356 2.66260 2.81835 1.95362 1.95370 2.67294 2.65223 2.67562 2.63511 2.64146 2.06481 2.68543 2.06718 2.06366 2.08461 2.08335 2.15986 1.85621 1.88006 1.85016 1.87857 1.80922 1.84503 1.84690 1.88239 1.88011 1.97532 2.04285 2.05643 2.18370 1.92915 2.22359 2.13045 1.92748 2.21858 2.13708 1.99809 2.12937 2.15534 2.07590 2.09522 2.11171 2.04108 2.12042 2.12167 1.87573 1.90356 1.90327 1.90075 1.90107 1.97684 0.07428 2.21198 -2.25323 -0.11553 2.05413 -2.09136 -2.75169 0.36899 -0.38630 2.73438 1.56891 -1.59360 -0.01764 3.12337 0.02822 -2.02980 2.08646 0.01815 -3.11384 -0.02846 2.03137 -2.08813 3.12818 0.01577 0.00920 -3.10321 -3.12704 -0.01426 -0.00822 3.10457 -0.00034 3.13217 -3.14139 -0.00888 3.14158 -0.02970 -0.00066 3.11126 3.14072 0.00250 0.00980 -3.12843 -0.00161 3.13660 -3.11412 0.02410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000527 0.000083 0.007897 0.001934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790244e-06 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 1 1 1 1 2 2 3 3 6 6 7 7 8 8 9 10 11 11 12 13 13 4 5 6 7 8 13 9 13 19 20 10 11 9 10 12 14 12 15 16 17 18 1.6297 1.63 1.8423 1.8733 1.4116 1.489 1.4089 1.4913 1.0339 1.0339 1.4147 1.4036 1.416 1.3943 1.3978 1.0927 1.4211 1.0939 1.0921 1.1031 1.1025 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 4 4 4 5 5 6 8 9 1 1 19 1 1 10 2 2 9 3 3 8 7 7 8 7 7 12 9 9 11 2 2 2 3 3 17 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 13 13 19 20 20 10 11 11 9 10 10 8 12 12 8 14 14 12 15 15 11 16 16 3 17 18 17 18 18 123.7743 106.3071 107.712 106.0416 107.5925 103.7044 105.713 105.8256 107.9176 107.8259 113.2074 117.0578 117.8522 125.0779 110.5351 127.4107 122.0542 110.4336 127.1196 122.4443 114.5129 121.9641 123.4991 118.9562 120.0345 120.9877 116.9506 121.4944 121.5546 107.4705 109.0729 109.0514 108.927 108.942 113.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 4 5 5 7 7 4 4 5 5 6 6 13 13 8 8 8 13 13 9 9 9 1 1 11 11 1 1 10 10 2 2 10 10 2 2 9 9 3 3 8 8 7 7 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 13 13 13 9 9 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 19 20 19 20 19 20 10 11 10 11 10 11 9 10 3 17 18 8 12 2 17 18 8 14 8 14 12 15 12 15 3 12 3 12 7 14 7 14 11 16 11 16 9 16 9 4.4741 127.09 -128.9042 -6.2882 117.9033 -119.4808 -157.5511 21.2471 -22.0319 156.7662 90.0362 -91.1656 -0.8889 179.0376 1.4359 -116.509 119.3869 0.9376 -178.4847 -1.4569 116.5825 -119.4787 179.2072 0.9256 0.5057 -177.776 -179.1472 -0.821 -0.455 177.8711 -0.0323 179.4219 -179.9634 -0.5093 180.0566 -1.6916 -0.0245 178.2273 179.9144 0.1243 0.5559 -179.2342 -0.0941 179.6959 -178.4037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1441999999999 AuxInfo=1/0/N:11,12,10,13,7,9,8,6,4,5,3,2,1/E:(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.1,10.1/rA:20SOOO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s7s8;s7;s9s11;s2s3;s10;s11;s12;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.186372 0.000000 5.841610 2.373646 0.000000 1.448650 6.258055 6.499386 0.000000 1.447237 5.284141 6.439600 2.524218 0.000000 1.719555 5.793400 6.464153 2.529610 2.532073 0.000000 1.730191 3.704150 4.112619 2.594801 2.602275 2.714037 0.000000 3.954070 1.391366 2.301152 4.934137 4.292651 4.648630 2.362290 0.000000 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1.033940 3.580201 5.296122 6.008341 4.042061 4.556214 5.739768 7.487575 3.796587 4.678439 6.610275 8.289361 7.881252 1.726412 0.000000 1.7271932 0.3830251 0.3405971 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= 149 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 23729 LenC2= 4216 LenP2D= 14363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1023.07647984987 -1023.06128151238 0.015198337493 -1023.42313543305 -0.361853920667 -1023.43782844679 -0.014693013744 -1023.53932133816 -0.101492891367 -1023.54465125564 -0.005329917479 -1023.54624618820 -0.001594932565 -1023.54637758487 -0.000131396669 -1023.54640257125 -0.000024986377 -1023.54640368772 -0.000001116467 -1023.54626232617 0.000141361546 -1023.54626245136 -0.000000125191 -1023.54626242972 0.000000021639 -1023.54626255621 -0.000000126490 -1023.54626256069 -0.000000004477 -1023.54626256088 -0.000000000190 -1023.54626256091 -0.000000000031 -1023.54626256092 -0.000000000013 -1023.54626256 18 1.021461683388e+03 -4.267578155728e+03 1.293614945919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60865675e+00 1.79504113e-01 1.20474274e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.056166959 0.012737897 0.100927029 -0.001390856 -0.013852222 -0.000154376 0.013469591 0.010811199 0.000383713 -0.085112286 0.148418106 -0.065862255 -0.026399196 -0.168838222 -0.071828884 -0.014458913 -0.003919693 0.045124834 0.053636092 0.003687337 -0.000094722 0.002699578 0.018145577 0.000066985 -0.009802442 -0.017199136 0.000044226 -0.006732468 -0.008695417 0.000373056 -0.006404756 0.019088104 0.000510905 -0.004915769 0.003944454 -0.000438953 0.008300529 -0.001405088 0.000003893 -0.000804710 0.000291468 -0.000362138 -0.000571889 -0.003190442 -0.000402637 0.001294655 0.002959739 -0.000040498 0.006797003 -0.002348755 0.001439647 0.006855848 -0.002353091 -0.001216253 0.001266920 0.013200092 -0.004225609 0.006106110 -0.011481905 -0.004247959 0.168838222 0.038513154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.61511168744 -1023.61512739487 -0.000015707437 -1023.61511805174 0.000009343134 -1023.61513830405 -0.000020252307 -1023.61513905703 -0.000000752982 -1023.61513909322 -0.000000036189 -1023.61513913838 -0.000000045163 -1023.61513914101 -0.000000002626 -1023.61513914110 -0.000000000095 -1023.61513914110 -0.000000000003 -1023.61513914110 0.000000000004 -1023.61513914 11 1.019847345524e+03 -4.197165995993e+03 1.259755959268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314892 -18.836433 -18.834662 -18.772112 -18.771923 -14.035444 -10.039063 -10.000462 -10.000164 -9.969567 -9.948671 -9.944709 -9.944403 -7.905596 -5.925227 -5.924161 -5.922676 -1.054642 -0.985722 -0.971739 -0.889616 -0.824499 -0.821377 -0.735581 -0.721041 -0.665013 -0.627649 -0.595447 -0.576361 -0.502618 -0.492142 -0.489849 -0.483217 -0.480474 -0.457207 -0.430584 -0.430141 -0.410648 -0.393499 -0.385798 -0.382487 -0.343038 -0.341996 -0.339792 -0.312610 -0.278364 -0.258517 -0.255487 -0.248378 -0.246828 -0.237542 -0.211284 -0.090215 -0.080739 -0.064752 -0.020926 -0.012595 0.003599 0.010221 0.031231 0.051559 0.060270 0.078868 0.087501 0.115307 0.119918 0.128105 0.154521 0.160714 0.166278 0.192695 0.213137 0.215439 0.225967 0.231346 0.265989 0.268051 0.280557 0.306144 0.313227 0.327677 0.336721 0.349909 0.365859 0.373518 0.379858 0.383682 0.395511 0.409485 0.415340 0.425249 0.438712 0.445556 0.469449 0.495209 0.510986 0.538055 0.549066 0.576022 0.581369 0.584877 0.605874 0.615665 0.683263 0.693211 0.698934 0.729310 0.734489 0.771474 0.778678 0.794098 0.803989 0.809439 0.814728 0.838601 0.880147 0.910493 0.918047 0.927208 0.946771 0.963021 0.971436 1.016184 1.047869 1.058813 1.096406 1.136485 1.169919 1.183343 1.298845 1.387972 1.402150 1.517910 1.721036 1.728691 5.031573 5.048207 5.094427 7.342145 22.226432 22.433659 22.492136 22.534093 22.590662 22.663716 22.740703 31.376209 41.425213 41.433837 41.505843 41.519135 191.581614 121.098388 29.116227 29.116260 29.118930 29.118939 22.047620 15.959599 15.954558 15.953767 15.953747 15.954075 15.955303 15.955169 18.407802 17.470080 17.476364 17.477318 2.309140 2.552720 2.816234 2.838267 1.901333 1.780734 1.865126 1.709837 2.101188 2.207682 1.650343 2.047523 1.950097 1.468987 1.504762 1.204298 1.406343 2.194824 1.924489 1.272066 1.975541 2.298686 1.117702 1.736539 1.895575 2.032012 2.440747 1.389335 1.963367 2.128616 1.594470 2.185458 2.344177 1.975649 2.005661 3.117402 2.242270 1.614128 2.667347 2.749851 2.729068 2.297502 2.451546 1.378767 2.068414 1.998191 1.434741 1.544882 1.415957 1.322577 1.743883 1.663893 2.253726 1.202181 1.017269 1.644306 1.737035 1.978287 1.812360 1.322633 1.364147 1.529358 1.313178 1.857177 2.133197 1.846858 1.984914 2.039874 1.995927 2.145639 1.972599 1.994821 1.708786 1.970128 2.370417 1.959005 1.523151 2.082937 2.214953 2.271500 2.513116 2.436461 2.723361 3.215147 2.458598 2.312995 2.590865 2.442238 2.474599 2.619848 2.549660 2.653785 2.652603 2.617192 2.598533 2.650859 2.779684 2.611562 2.879473 2.862910 2.871797 2.736153 2.931961 3.071583 3.105485 2.969097 3.009504 2.568710 3.342247 3.312953 2.747984 2.644131 2.793613 3.040015 4.817186 4.735054 5.350548 5.521228 13.819550 13.869738 13.880262 29.740405 57.407005 57.393482 57.406356 57.405082 57.397541 57.397663 57.385300 80.077820 105.855460 105.853922 105.844687 105.838914 495.362794 1.019847345524D+03 PT1185.700S 2017-10-18T16:02:43.000+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 S O O O O N C C C C C C C H H H H H H H 1.128001 -0.243323 -0.237233 -0.566059 -0.561959 -0.819974 -0.087960 0.242031 0.184971 -0.349104 -0.196914 -0.310547 -0.218001 0.303243 0.277477 0.268060 0.247462 0.246571 0.347659 0.345598 0.00000 -14.03544 -10.03906 -10.00046 -10.00016 -9.96957 -9.94867 -9.94471 -9.94440 -7.90560 -5.92523 -5.92416 -5.92268 -1.05464 -0.98572 -0.97174 -0.88962 -0.82450 -0.82138 -0.73558 -0.72104 -0.66501 -0.62765 -0.59545 -0.57636 -0.50262 -0.49214 -0.48985 -0.48322 -0.48047 -0.45721 -0.43058 -0.43014 -0.41065 -0.39350 -0.38580 -0.38249 -0.34304 -0.34200 -0.33979 -0.31261 -0.27836 -0.25852 -0.25549 -0.24838 -0.24683 -0.23754 -0.21128 -0.09021 -0.08074 -0.06475 -0.02093 -0.01260 0.00360 0.01022 0.03123 0.05156 0.06027 0.07887 0.08750 0.11531 0.11992 0.12811 0.15452 0.16071 0.16628 0.19270 0.21314 0.21544 0.22597 0.23135 0.26599 0.26805 0.28056 0.30614 0.31323 0.32768 0.33672 0.34991 0.36586 0.37352 0.37986 0.38368 0.39551 0.40949 0.41534 0.42525 0.43871 0.44556 0.46945 0.49521 0.51099 0.53806 0.54907 0.57602 0.58137 0.58488 0.60587 0.61566 0.68326 0.69321 0.69893 0.72931 0.73449 0.77147 0.77868 0.79410 0.80399 0.80944 0.81473 0.83860 0.88015 0.91049 0.91805 0.92721 0.94677 0.96302 0.97144 1.01618 1.04787 1.05881 1.09641 1.13648 1.16992 1.18334 1.29885 1.38797 1.40215 1.51791 1.72104 1.72869 5.03157 5.04821 5.09443 7.34215 22.22643 22.43366 22.49214 22.53409 22.59066 22.66372 22.74070 31.37621 41.42521 41.43384 41.50584 41.51914 191.58161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31489 -18.83643 -18.83466 -18.77211 -18.77192 -14.03544 -10.03906 -10.00046 -10.00016 -9.96957 -9.94867 -9.94471 -9.94440 -7.90560 -5.92523 -5.92416 -5.92268 -1.05464 -0.98572 -0.97174 -0.88962 -0.82450 -0.82138 -0.73558 -0.72104 -0.66501 -0.62765 -0.59545 -0.57636 -0.50262 -0.49214 -0.48985 -0.48322 -0.48047 -0.45721 -0.43058 -0.43014 -0.41065 -0.39350 -0.38580 -0.38249 -0.34304 -0.34200 -0.33979 -0.31261 -0.27836 -0.25852 -0.25549 -0.24838 -0.24683 -0.23754 -0.21128 -0.09021 -0.08074 -0.06475 -0.02093 -0.01260 0.00360 0.01022 0.03123 0.05156 0.06027 0.07887 0.08750 0.11531 0.11992 0.12811 0.15452 0.16071 0.16628 0.19270 0.21314 0.21544 0.22597 0.23135 0.26599 0.26805 0.28056 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0.15411 -1.45899 0.44386 0.32892 0.28256 -0.02392 0.08094 -0.06124 0.37760 -0.14009 -0.02649 -0.07625 -0.14016 -0.12114 0.22600 0.11097 0.02069 -0.01040 -0.10697 -0.00157 -0.00272 -0.11240 -0.00956 0.00088 0.01136 0.00342 -0.00609 -0.01389 -0.00457 -0.10722 0.02723 -0.01028 0.00255 0.00227 -0.02222 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74104 1.22737 0.97777 1.00516 1.14725 0.58201 1.79828 1.79712 1.79523 0.20914 0.20753 0.21011 0.71456 0.71709 0.66977 0.51440 0.26452 0.47400 1.13242 0.85924 0.95538 0.90857 0.94107 1.13295 1.33129 0.16052 0.36646 0.46919 1.13242 0.85924 0.95509 0.90916 1.01765 1.06202 1.32602 0.24837 0.27618 0.46837 1.13287 0.85889 0.98010 1.01378 1.16459 0.92825 1.16771 0.46865 0.35288 0.47194 1.13287 0.85890 0.97999 1.01413 1.24136 0.85347 1.16586 0.50797 0.31329 0.47096 1.15965 0.83076 0.85737 0.86514 1.12409 0.97471 0.87774 0.49896 0.21959 0.30929 1.17442 0.81395 0.74901 0.57190 0.77659 0.93747 0.86387 -0.07870 -0.03349 0.25263 1.17438 0.81397 0.77374 0.30268 0.87431 0.83846 0.85175 -0.08512 0.00375 0.20923 1.17440 0.81397 0.77692 0.30901 0.76037 0.95788 0.83919 -0.02525 0.00376 0.20336 1.17429 0.81410 0.74648 0.55782 0.88948 0.96081 0.79274 0.00877 0.18817 0.21407 1.17437 0.81412 0.75266 0.54099 0.92551 0.92581 0.76490 0.04546 0.05026 0.21846 1.17433 0.81416 0.74890 0.53841 0.89902 0.93867 0.79492 0.01196 0.14267 0.24214 1.17463 0.81398 0.77891 0.62460 0.81163 0.64474 1.03319 0.05511 0.05067 0.21404 0.50139 0.19050 0.50610 0.20762 0.50878 0.22537 0.51345 0.24027 0.51356 0.24012 0.48581 0.17900 0.48568 0.17830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C C C H H H H H H H 0.947650 -0.257099 -0.254514 -0.539672 -0.538791 -0.717301 -0.027651 0.242860 0.186406 -0.346730 -0.212536 -0.305181 -0.201490 0.308113 0.286280 0.265853 0.246278 0.246315 0.335188 0.336022 0.00000 1.50094589e+00 2.04609445e-01 1.10601917e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8150 0.5201 2.8112 4.7674 -76.3333 -84.0829 -84.7320 -2.6298 -13.9312 -1.6568 5.3828 -2.3668 -3.0159 -2.6298 -13.9312 -1.6568 125.6094 26.6354 -10.7887 28.9115 -27.2664 53.6012 20.4927 -2.8222 6.6444 4.5358 -2805.5178 -607.2716 -257.4738 -80.6853 -190.0798 12.0800 -5.8504 22.9387 1.7180 -683.9249 -494.8775 -149.6213 -10.8866 -20.8769 -1.8476 0 -1023.6151391 4.582E-9 1.796E-4 4.001951,-1.7596809,-2.2422701,-1.9551568,-10.357529,-1.2317915 C01 [X(C7H7N1O4S1)] 1.5009459 0.2046094 1.1060192 @ -0.000675095 -0.000138415 -0.000409996 0.000113278 -0.000007144 0.000043396 0.000046311 0.000036726 0.000037201 0.000144233 -0.000267683 0.000112307 0.000026631 0.000330069 0.000169470 -0.000099843 -0.000089210 0.000181550 0.000862740 0.000144482 0.000047819 0.000017488 0.000159784 -0.000020636 -0.000062154 -0.000074745 -0.000011417 -0.000292427 -0.000043544 -0.000019096 -0.000155239 -0.000046402 -0.000035416 0.000014878 0.000023391 -0.000003405 0.000040209 -0.000120318 0.000000877 0.000039531 -0.000002386 0.000008193 -0.000000286 0.000008833 0.000005505 0.000008880 -0.000017426 0.000004122 -0.000063934 0.000033656 -0.000039102 -0.000054037 0.000031470 0.000018096 0.000090661 -0.000072484 -0.000026135 -0.000001822 0.000111347 -0.000063332 194.1441999999999 AuxInfo=1/0/N:11,12,10,13,7,9,8,6,4,5,3,2,1/E:(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.1,10.1/rA:20SOOO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s7s8;s7;s9s11;s2s3;s10;s11;s12;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000192809 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1441999999999 0 1 AuxInfo=1/0/N:11,12,10,13,7,9,8,6,4,5,3,2,1/E:(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.1,10.1/rA:20SOOO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s7s8;s7;s9s11;s2s3;s10;s11;s12;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27881.inp" -scrdir="/scratch/" chk=000192809-Freq.chk nprocshared=4 mem=3GB #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 000192809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000865 0.000180 0.113507 0.038215 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.530134e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.9475352937 152 352 152 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1441999999999 AuxInfo=1/0/N:11,12,10,13,7,9,8,6,4,5,3,2,1/E:(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.1,10.1/rA:20SOOO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s7s8;s7;s9s11;s2s3;s10;s11;s12;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.328615 0.000000 6.001382 2.403021 0.000000 1.629698 6.507019 6.715634 0.000000 1.630041 5.403875 6.631962 2.875158 0.000000 1.842275 6.006643 6.695452 2.781353 2.776810 0.000000 1.873294 3.722812 4.129523 2.832444 2.830567 2.922061 0.000000 4.089131 1.411567 2.320155 5.164371 4.445103 4.857296 2.362688 0.000000 4.607283 2.323739 1.408938 5.320928 5.336867 5.363366 2.734164 1.415979 0.000000 2.814523 2.515584 3.643008 4.085144 3.070720 3.676321 1.414676 1.394340 2.458627 0.000000 2.817115 4.198390 3.751959 3.083609 4.077859 3.691629 1.403596 2.802409 2.402844 2.500728 0.000000 4.148450 3.652132 2.513121 4.482262 5.230486 4.920366 2.433283 2.466238 1.397761 2.905875 1.421070 0.000000 6.395248 1.489025 1.491307 7.374707 6.689773 7.065832 4.612995 2.312610 2.314113 3.679887 4.663511 3.683617 0.000000 2.940305 2.862844 4.515215 4.418717 2.623575 3.715383 2.198154 2.195427 3.465969 1.092675 3.485029 3.997964 4.251949 0.000000 2.913997 5.291805 4.685333 2.605950 4.386376 3.713740 2.168796 3.895199 3.408879 3.474011 1.093895 2.194704 5.706890 4.363549 0.000000 5.016197 4.500085 2.825088 5.085391 6.207841 5.721409 3.435136 3.458591 2.177432 3.997814 2.199156 1.092062 4.222234 5.089885 2.555863 0.000000 7.024250 2.123102 2.123225 7.939728 7.193488 7.884780 5.278439 3.029643 3.029865 4.330258 5.324837 4.329531 1.103119 4.824158 6.342596 4.791092 0.000000 7.066419 2.122384 2.122973 8.118864 7.383323 7.498843 5.311610 3.049652 3.050313 4.357433 5.361643 4.361747 1.102527 4.859322 6.390777 4.824944 1.841569 0.000000 2.373801 6.879612 7.327146 2.683260 3.489112 1.033908 3.568961 5.657848 5.981336 4.536290 4.045407 5.328485 7.845302 4.681232 3.784726 5.989089 8.671399 8.283222 0.000000 2.372599 6.298614 7.301169 3.481062 2.676877 1.033939 3.580201 5.296123 6.008341 4.042062 4.556213 5.739768 7.487575 3.796588 4.678438 6.610274 8.289362 7.881252 1.726411 0.000000 C7H7NO4S 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 0 194.1441999999999 AuxInfo=1/0/N:11,12,10,13,7,9,8,6,4,5,3,2,1/E:(9,10)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.1,10.1/rA:20SOOO1O1NC3C3C3C3C3C3CHHHHHHH/rB:;;s1;s1;s1;s1;s2;s3s8;s7s8;s7;s9s11;s2s3;s10;s11;s12;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.7271932 0.3830251 0.3405971 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= 23729 LenC2= 4216 LenP2D= 14363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1023.10078964798 -1022.71692086940 0.383868778578 -1023.13302871065 -0.416107841252 -1023.26876220324 -0.135733492590 -1023.59840216967 -0.329639966432 -1023.57975749613 0.018644673542 -1023.59298751102 -0.013230014889 -1023.61441259296 -0.021425081939 -1023.61513008500 -0.000717492039 -1023.61515513914 -0.000025054145 -1023.61516285285 -0.000007713707 -1023.61514067637 0.000022176479 -1023.61513941116 0.000001265215 -1023.61514094418 -0.000001533027 -1023.61514095297 -0.000000008785 -1023.61514101313 -0.000000060161 -1023.61514102283 -0.000000009701 -1023.61514102377 -0.000000000935 -1023.61514102380 -0.000000000032 -1023.61514102381 -0.000000000015 -1023.61514102 20 1.019847319668e+03 -4.197165938001e+03 1.259755942016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 3.63D+02 1.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 1.94D+02 3.29D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 8.72D-01 1.76D-01. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 1.71D-03 6.26D-03. 54 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 3.43D-07 7.72D-05. 12 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 2.18D-11 4.54D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 2.42D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.137 -4.664 117.212 -2.397 -0.083 71.557 306.551 -18.743 308.164 8.492 3.426 140.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710S 2017-10-18T16:06:41.000+02:00 -88.31489 -18.83643 -18.83466 -18.77211 -18.77193 -14.03544 -10.03906 -10.00046 -10.00016 -9.96957 -9.94867 -9.94471 -9.94440 -7.90560 -5.92523 -5.92416 -5.92268 -1.05464 -0.98572 -0.97174 -0.88962 -0.82450 -0.82138 -0.73558 -0.72104 -0.66501 -0.62765 -0.59545 -0.57636 -0.50262 -0.49214 -0.48985 -0.48322 -0.48047 -0.45721 -0.43058 -0.43014 -0.41065 -0.39350 -0.38580 -0.38249 -0.34304 -0.34200 -0.33979 -0.31261 -0.27836 -0.25852 -0.25549 -0.24838 -0.24683 -0.23754 -0.21128 -0.09021 -0.08074 -0.06475 -0.02093 -0.01259 0.00360 0.01022 0.03123 0.05156 0.06027 0.07887 0.08750 0.11531 0.11992 0.12811 0.15452 0.16071 0.16628 0.19270 0.21313 0.21544 0.22597 0.23134 0.26599 0.26806 0.28055 0.30614 0.31323 0.32768 0.33672 0.34992 0.36585 0.37351 0.37986 0.38369 0.39551 0.40948 0.41534 0.42525 0.43872 0.44556 0.46943 0.49523 0.51099 0.53805 0.54907 0.57604 0.58137 0.58488 0.60587 0.61566 0.68326 0.69321 0.69893 0.72931 0.73448 0.77148 0.77868 0.79410 0.80399 0.80944 0.81473 0.83860 0.88015 0.91049 0.91805 0.92721 0.94677 0.96301 0.97143 1.01618 1.04786 1.05881 1.09641 1.13649 1.16992 1.18334 1.29885 1.38797 1.40215 1.51791 1.72103 1.72869 5.03158 5.04821 5.09442 7.34214 22.22643 22.43366 22.49213 22.53409 22.59066 22.66372 22.74070 31.37621 41.42521 41.43383 41.50584 41.51914 191.58161 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 S O O O O N C C C C C C C H H H H H H H 0.947670 -0.257098 -0.254510 -0.539671 -0.538790 -0.717297 -0.027667 0.242862 0.186411 -0.346777 -0.212501 -0.305189 -0.201502 0.308124 0.286277 0.265855 0.246282 0.246316 0.335186 0.336019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N C C C C C C C 0.947670 -0.257098 -0.254510 -0.539671 -0.538790 -0.046092 -0.027667 0.242862 0.186411 -0.038653 0.073776 -0.039335 0.291096 0.00000 1.47171460e+00 1.82828734e-01 1.14819841e+00 1.71137478e+02 -4.66362052e+00 1.17211896e+02 -2.39691647e+00 -8.30204080e-02 7.15568145e+01 -12.9695 -6.5462 0.0012 0.0019 0.0021 9.2778 10.8930 29.2823 86.7996 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 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