Gaussian 09 GINC-KIMIK2029 CBGUSER 000177559 EM64L-G09RevD.01 14-Sep-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 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,2,3,6,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:22C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s4;s5;s6;s6;s7s9;s8s10;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20017.inp" -scrdir="/scratch/" chk=000177559.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 000177559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R23 R24 1 1 1 2 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 4 5 6 3 4 13 14 5 15 16 7 8 9 10 11 17 12 18 11 19 12 20 21 22 1.3698 1.3697 1.3964 1.5534 1.4998 1.0947 1.0949 1.4999 1.0949 1.0949 1.3842 1.3841 1.4073 1.4074 1.4049 1.085 1.4049 1.0851 1.4087 1.0868 1.4087 1.0869 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 3 4 4 13 2 2 2 5 5 15 1 1 2 1 1 3 1 1 9 4 4 11 5 5 12 6 6 11 6 6 12 7 7 9 8 8 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 6 4 13 14 13 14 14 5 15 16 15 16 16 2 7 7 3 8 8 9 10 10 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 110.4967 124.7504 124.7528 103.4478 110.7991 110.7938 111.1294 111.1121 109.458 103.4433 110.7925 110.8058 111.1161 111.1318 109.4513 111.3063 119.138 129.5557 111.3058 119.1431 129.5511 116.1444 116.1336 127.722 118.7552 121.0054 120.2394 118.76 121.0084 120.2316 120.0042 120.5246 119.4713 120.0151 120.5185 119.4664 121.2077 119.4326 119.3597 121.1955 119.4401 119.3644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 6 6 4 4 6 6 4 4 5 5 4 4 4 13 13 13 14 14 14 3 3 13 13 14 14 2 2 15 15 16 16 1 1 2 2 1 1 3 3 1 1 10 10 1 1 9 9 4 4 17 17 5 5 18 18 6 6 19 19 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 2 7 2 7 3 8 3 8 9 10 9 10 5 15 16 5 15 16 5 15 16 1 7 1 7 1 7 1 8 1 8 1 8 11 17 11 17 12 18 12 18 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 22 0.031 179.989 -179.9829 -0.0249 0.0198 179.9911 -179.9663 0.005 0.0105 -179.9935 179.9946 -0.0094 0.0705 -119.0716 119.2374 119.234 0.0919 -121.5991 -119.0701 121.7878 0.0968 -0.0651 179.9825 -119.0008 61.0468 118.8559 -61.0965 -0.0585 179.974 118.8603 -61.1072 -119.0006 61.0319 0.028 -179.9846 179.9773 -0.0354 0.0 -179.9877 179.9653 -0.0224 -0.0002 179.995 -179.9957 -0.0004 0.0089 179.998 -179.9956 -0.0065 -0.0189 179.9967 179.9937 0.0093 0.0 -179.9939 179.9878 -0.0062 0.0048 179.9893 -179.9905 -0.006 -0.0047 179.9893 -179.9939 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 4140 LenP2D= 15045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.43D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.01540 0.01612 0.01870 0.01982 0.01983 0.02000 0.02001 0.02004 0.02004 0.02076 0.02115 0.02169 0.02174 0.02350 0.03943 0.04055 0.05631 0.05667 0.08303 0.08315 0.08633 0.10651 0.14382 0.16000 0.16000 0.16000 0.16001 0.16007 0.22059 0.22206 0.22685 0.22775 0.23472 0.24008 0.24904 0.26847 0.30907 0.32853 0.34233 0.34253 0.34255 0.34268 0.35142 0.35152 0.35182 0.35249 0.35388 0.35452 0.37933 0.40457 0.41774 0.42131 0.42805 0.44511 0.46095 0.46417 0.47276 0.48751 0.50201 RFO step: Lambda=-4.19438925D-05 EMin= 5.42582344D-03 1 2 3 0.00183812 0.00000436 0.00000000 0.00000451 0.00000262 0.00000262 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.69114 2.69113 2.70609 2.99189 2.89159 2.08954 2.08957 2.89160 2.08957 2.08954 2.64103 2.64103 2.71246 2.71247 2.71727 2.07123 2.71729 2.07123 2.65453 2.07237 2.65452 2.07237 2.07230 2.07230 1.96253 2.16033 2.16033 1.82992 1.93890 1.93873 1.94612 1.94579 1.86600 1.82992 1.93873 1.93892 1.94578 1.94611 1.86600 1.90120 2.07402 2.30796 1.90120 2.07403 2.30796 2.02949 2.02948 2.22421 2.07072 2.12086 2.09161 2.07071 2.12087 2.09160 2.09525 2.09602 2.09192 2.09526 2.09601 2.09192 2.13657 2.07289 2.07372 2.13656 2.07290 2.07372 0.00030 -3.14148 -3.14131 0.00010 0.00029 -3.14149 -3.14128 0.00012 -0.00006 3.14152 3.14152 -0.00009 0.00087 -2.10311 2.10534 2.10534 0.00136 -2.07337 -2.10312 2.07609 0.00135 -0.00073 3.14108 -2.10042 1.04139 2.09857 -1.04281 -0.00073 3.14109 2.09856 -1.04280 -2.10043 1.04139 -0.00007 3.14154 3.14129 -0.00028 -0.00005 3.14155 3.14130 -0.00028 -0.00001 -3.14157 -3.14159 0.00004 -0.00001 -3.14157 3.14157 0.00001 0.00000 3.14159 3.14157 -0.00002 -0.00005 3.14156 3.14154 -0.00004 0.00004 -3.14155 -3.14159 0.00001 0.00008 -3.14153 -3.14155 0.00002 0.00058 0.00059 -0.00128 -0.00102 -0.00063 0.00009 0.00009 -0.00063 0.00009 0.00009 -0.00078 -0.00078 0.00031 0.00031 0.00026 -0.00011 0.00026 -0.00011 -0.00062 -0.00012 -0.00062 -0.00012 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00043 0.00009 0.00009 -0.00025 -0.00024 -0.00011 0.00043 0.00009 0.00009 -0.00024 -0.00025 -0.00011 -0.00047 -0.00006 0.00053 -0.00047 -0.00006 0.00053 0.00016 0.00016 -0.00032 0.00011 0.00031 -0.00042 0.00011 0.00031 -0.00042 -0.00003 -0.00035 0.00038 -0.00003 -0.00035 0.00038 -0.00015 -0.00040 0.00055 -0.00015 -0.00041 0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00024 -0.00024 0.00024 0.00024 0.00000 0.00000 0.00024 0.00024 -0.00024 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00180 0.00181 -0.00009 -0.00296 0.00126 0.00072 0.00071 0.00125 0.00071 0.00071 -0.00140 -0.00140 0.00045 0.00045 0.00083 0.00014 0.00083 0.00014 -0.00239 0.00026 -0.00239 0.00025 0.00041 0.00041 0.00021 -0.00010 -0.00011 0.00101 -0.00057 -0.00057 0.00149 0.00150 -0.00272 0.00101 -0.00057 -0.00058 0.00150 0.00150 -0.00271 -0.00111 -0.00081 0.00192 -0.00111 -0.00081 0.00193 0.00022 0.00023 -0.00046 0.00038 0.00074 -0.00113 0.00038 0.00074 -0.00112 -0.00040 -0.00080 0.00120 -0.00041 -0.00079 0.00120 0.00070 -0.00136 0.00065 0.00071 -0.00136 0.00065 -0.00003 0.00004 0.00000 0.00007 -0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00215 0.00203 0.00204 -0.00006 0.00412 -0.00215 -0.00424 -0.00006 0.00005 -0.00003 -0.00066 -0.00074 0.00077 0.00069 0.00004 -0.00001 0.00076 0.00071 -0.00067 -0.00071 -0.00006 -0.00004 0.00002 0.00005 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00101 0.00101 -0.00296 -0.00287 -0.00297 -0.00002 -0.00001 -0.00298 -0.00001 -0.00001 -0.00093 -0.00093 0.00083 0.00083 0.00050 -0.00035 0.00049 -0.00035 -0.00021 -0.00048 -0.00021 -0.00048 -0.00032 -0.00032 0.00097 -0.00049 -0.00049 0.00135 0.00301 0.00304 -0.00282 -0.00276 -0.00169 0.00135 0.00304 0.00300 -0.00275 -0.00282 -0.00169 -0.00183 0.00027 0.00156 -0.00183 0.00026 0.00157 0.00068 0.00068 -0.00136 0.00042 0.00202 -0.00244 0.00042 0.00202 -0.00244 0.00019 -0.00226 0.00207 0.00019 -0.00225 0.00206 -0.00107 -0.00244 0.00351 -0.00107 -0.00244 0.00351 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00081 -0.00101 -0.00101 -0.00015 -0.00197 0.00082 0.00167 -0.00014 0.00004 0.00007 -0.00288 -0.00285 0.00303 0.00306 0.00005 0.00005 0.00304 0.00304 -0.00286 -0.00286 0.00009 0.00007 0.00006 0.00004 0.00002 0.00006 0.00001 0.00006 0.00003 -0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00006 -0.00001 -0.00008 0.00000 -0.00006 0.00002 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00006 0.00007 -0.00001 -0.00006 -0.00008 0.00001 -0.00001 0.00281 0.00282 -0.00305 -0.00582 -0.00171 0.00070 0.00070 -0.00172 0.00070 0.00070 -0.00234 -0.00233 0.00129 0.00128 0.00133 -0.00021 0.00132 -0.00021 -0.00260 -0.00022 -0.00260 -0.00023 0.00009 0.00009 0.00118 -0.00059 -0.00059 0.00235 0.00242 0.00245 -0.00134 -0.00126 -0.00442 0.00235 0.00245 0.00240 -0.00126 -0.00133 -0.00441 -0.00295 -0.00054 0.00348 -0.00294 -0.00055 0.00349 0.00090 0.00091 -0.00181 0.00080 0.00277 -0.00357 0.00081 0.00276 -0.00356 -0.00021 -0.00306 0.00327 -0.00023 -0.00304 0.00327 -0.00036 -0.00380 0.00416 -0.00035 -0.00381 0.00416 -0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00001 -0.00005 -0.00004 -0.00002 -0.00001 -0.00010 -0.00134 0.00102 0.00103 -0.00021 0.00216 -0.00133 -0.00257 -0.00021 0.00009 0.00004 -0.00354 -0.00359 0.00380 0.00375 0.00008 0.00004 0.00379 0.00375 -0.00353 -0.00358 0.00003 0.00003 0.00008 0.00008 0.00001 0.00003 0.00006 0.00008 0.00003 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00004 0.00006 0.00001 -0.00004 -0.00005 0.00001 0.00000 2.69395 2.69395 2.70303 2.98607 2.88988 2.09024 2.09027 2.88988 2.09027 2.09024 2.63869 2.63870 2.71375 2.71375 2.71860 2.07101 2.71860 2.07101 2.65193 2.07215 2.65192 2.07215 2.07239 2.07239 1.96371 2.15974 2.15974 1.83228 1.94133 1.94118 1.94478 1.94453 1.86158 1.83228 1.94118 1.94132 1.94452 1.94478 1.86159 1.89826 2.07348 2.31145 1.89826 2.07348 2.31145 2.03039 2.03039 2.22240 2.07152 2.12362 2.08804 2.07152 2.12363 2.08804 2.09503 2.09297 2.09518 2.09503 2.09297 2.09519 2.13620 2.06910 2.07789 2.13621 2.06909 2.07789 0.00025 -3.14148 -3.14133 0.00012 0.00027 -3.14148 -3.14134 0.00010 -0.00011 3.14149 3.14149 -0.00009 0.00076 -2.10445 2.10636 2.10637 0.00115 -2.07122 -2.10445 2.07352 0.00115 -0.00064 3.14112 -2.10396 1.03780 2.10237 -1.03906 -0.00065 3.14113 2.10236 -1.03905 -2.10396 1.03781 -0.00004 3.14157 3.14137 -0.00020 -0.00004 3.14158 3.14136 -0.00021 0.00002 -3.14158 -3.14158 0.00001 0.00002 -3.14158 -3.14157 0.00002 -0.00004 -3.14159 3.14152 -0.00002 -0.00003 3.14159 3.14154 -0.00003 0.00006 -3.14158 -3.14153 0.00002 0.00004 -3.14158 -3.14154 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001281 0.000289 0.008143 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.068170e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 4 5 6 3 4 13 14 5 15 16 7 8 9 10 11 17 12 18 11 19 12 20 21 22 1.4241 1.4241 1.432 1.5832 1.5302 1.1057 1.1058 1.5302 1.1058 1.1057 1.3976 1.3976 1.4354 1.4354 1.4379 1.096 1.4379 1.096 1.4047 1.0967 1.4047 1.0967 1.0966 1.0966 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0013|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 3 4 4 13 2 2 2 5 5 15 1 1 2 1 1 3 1 1 9 4 4 11 5 5 12 6 6 11 6 6 12 7 7 9 8 8 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 6 4 13 14 13 14 14 5 15 16 15 16 16 2 7 7 3 8 8 9 10 10 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 112.4447 123.7776 123.7777 104.8468 111.091 111.0809 111.5043 111.4856 106.9142 104.8468 111.0808 111.0919 111.4852 111.5041 106.9141 108.931 118.8325 132.2366 108.9308 118.8332 132.2361 116.2813 116.2806 127.4381 118.6436 121.5162 119.8402 118.6432 121.5169 119.8399 120.0487 120.0934 119.8579 120.0494 120.0924 119.8582 122.4163 118.7681 118.8156 122.4159 118.7685 118.8156 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 6 6 4 4 6 6 4 4 5 5 4 4 4 13 13 13 14 14 14 3 3 13 13 14 14 2 2 15 15 16 16 1 1 2 2 1 1 3 3 1 1 10 10 1 1 9 9 4 4 17 17 5 5 18 18 6 6 19 19 6 6 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 2 7 2 7 3 8 3 8 9 10 9 10 5 15 16 5 15 16 5 15 16 1 7 1 7 1 7 1 8 1 8 1 8 11 17 11 17 12 18 12 18 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 0.0171 -179.9933 -179.9837 0.0059 0.0168 -179.9941 -179.9824 0.0067 -0.0034 179.996 179.9957 -0.0049 0.0496 -120.4993 120.6272 120.627 0.078 -118.7955 -120.4999 118.9511 0.0776 -0.0419 179.9704 -120.3451 59.6673 120.239 -59.7486 -0.0417 179.9712 120.2389 -59.7482 -120.3459 59.6671 -0.0041 179.9973 179.9826 -0.016 -0.0026 179.9977 179.9834 -0.0163 -0.0006 -179.9986 -180.0 0.0021 -0.0007 -179.9985 -180.0014 0.0008 0.0002 -180.0001 179.9989 -0.0014 -0.0029 179.9982 179.9968 -0.0021 0.0022 -179.9975 -179.9999 0.0005 0.0046 -179.9965 -179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,2,3,6,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:22C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s4;s5;s6;s6;s7s9;s8s10;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370396 0.000000 2.370425 1.553400 0.000000 1.369817 1.499799 2.397099 0.000000 1.369735 2.397117 1.499920 2.250900 0.000000 1.396400 3.717955 3.718011 2.450908 2.450862 0.000000 2.374608 2.609483 3.763994 1.384169 3.546514 2.840412 0.000000 2.374523 3.763913 2.609465 3.546480 1.384081 2.840439 4.736700 0.000000 2.379538 4.283716 4.719701 2.800692 3.678420 1.407285 2.451332 4.239950 0.000000 2.379474 4.719604 4.283662 3.678463 2.800507 1.407376 4.240000 2.451197 2.526800 0.000000 2.727232 3.846243 4.727942 2.400133 4.088299 2.438761 1.404895 5.002449 1.408694 3.779025 0.000000 2.727320 4.727993 3.846325 4.088462 2.400129 2.438974 5.002625 1.404909 3.779108 1.408694 4.866600 0.000000 3.107638 1.094742 2.195276 2.152112 3.143520 4.388144 2.971902 4.458540 4.839206 5.413906 4.262243 5.432984 0.000000 3.106666 1.094913 2.195337 2.152027 3.142417 4.387083 2.971997 4.457222 4.838453 5.412561 4.261985 5.431551 1.787701 0.000000 3.106728 2.195294 1.094878 3.142362 2.152156 4.387118 4.457297 2.972082 5.412617 4.838384 5.431456 4.262062 2.330802 2.937983 0.000000 3.107779 2.195455 1.094869 3.143678 2.152343 4.388380 4.458768 2.971898 5.414194 4.839292 5.433134 4.262404 2.937040 2.331002 1.787701 0.000000 3.366666 2.907036 4.317396 2.154194 4.405046 3.925412 1.085046 5.678519 3.431954 5.324611 2.164821 6.050424 3.029197 3.029875 4.945745 4.947132 0.000000 3.366636 4.317352 2.907020 4.405044 2.154191 3.925493 5.678571 1.085100 5.324616 3.431858 6.050305 2.164796 4.946929 4.945729 3.029944 3.029138 6.559100 0.000000 3.379814 5.369884 5.746225 3.887176 4.601161 2.171432 3.427639 4.950109 1.086774 2.825894 2.161457 4.216328 5.909364 5.908527 6.417429 6.419032 4.317803 6.025456 0.000000 3.379842 5.746224 5.369937 4.601292 3.887099 2.171540 4.950211 3.427615 2.825872 1.086881 4.216285 2.161493 6.418825 6.417482 5.908546 5.909573 6.025507 4.317803 2.692900 0.000000 3.814416 4.753157 5.759132 3.384258 5.174529 3.419219 2.157964 6.074677 2.160593 4.676482 1.087185 5.857647 5.069438 5.069309 6.446402 6.448129 2.485600 7.129478 2.476410 4.946189 0.000000 3.814459 5.759147 4.753211 5.174647 3.384238 3.419390 6.074807 2.158020 4.676514 2.160606 5.857606 1.087139 6.447940 6.446466 5.069372 5.069553 7.129550 2.485615 4.946204 2.476438 6.807600 0.000000 1.4375659 1.2110989 0.6628793 -9.89679 -9.89672 -9.89432 -9.89430 -9.89155 -9.89154 -9.88641 -0.82174 -0.74872 -0.74779 -0.67372 -0.65632 -0.65379 -0.58287 -0.55648 -0.53820 -0.51848 -0.45536 -0.44651 -0.42813 -0.42556 -0.39941 -0.38663 -0.36371 -0.35408 -0.34557 -0.34472 -0.33577 -0.31151 -0.30906 -0.28849 -0.28597 -0.27832 -0.24807 -0.22026 -0.17760 -0.05925 -0.03016 0.00397 0.05845 0.09116 0.10000 0.11341 0.11897 0.13416 0.13575 0.14175 0.14795 0.15303 0.17521 0.19033 0.19833 0.20622 0.21171 0.21971 0.22592 0.23141 0.25590 0.26184 0.26754 0.29038 0.29735 0.30037 0.30104 0.32973 0.33313 0.33390 0.34684 0.35111 0.35934 0.36600 0.36702 0.38140 0.38156 0.38530 0.40402 0.40535 0.41324 0.41395 0.44183 0.46146 0.47225 0.48197 0.48474 0.48517 0.51529 0.54234 0.54663 0.55449 0.55584 0.58415 0.62643 0.62868 0.63979 0.67956 0.69330 0.73199 0.73710 0.77980 0.79121 0.83169 0.84225 0.90859 0.94931 0.95420 0.96707 0.96806 0.99926 1.01691 1.02391 1.06857 1.11943 1.14892 1.16045 1.18161 1.19403 1.20001 1.20634 1.25954 1.26920 1.44139 1.45943 1.52350 22.27637 22.50419 22.56449 22.60067 22.62156 22.62520 22.66422 22.70708 22.71525 22.75276 22.80078 22.87211 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 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0.02807 0.00135 0.03689 0.02189 0.06989 0.05156 -0.00272 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.17418 0.81349 0.75961 0.40036 0.95322 0.95315 0.79496 0.14533 -0.00319 0.21542 1.17421 0.81417 0.72358 0.63679 0.86891 0.89479 0.93604 0.12533 0.13036 0.25359 1.17421 0.81417 0.72357 0.63686 0.86889 0.89474 0.93600 0.12533 0.13039 0.25357 1.17433 0.81370 0.76281 0.32639 0.95387 0.91018 0.75908 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0.0017 0.0008 -5.9381 0.0025 -0.0012 -1099.0305 -990.6176 -94.4129 -0.0122 -0.0069 0.0050 0.0036 -0.0044 0.0005 -349.7280 -244.4903 -192.1612 0.0012 0.0098 -0.0019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,2,3,6,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:22C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s4;s5;s6;s6;s7s9;s8s10;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404861 0.000000 2.404861 1.583242 0.000000 1.424090 1.530164 2.467707 0.000000 1.424087 2.467712 1.530171 2.367408 0.000000 1.431999 3.786507 3.786509 2.519173 2.519171 0.000000 2.429170 2.677613 3.853192 1.397574 3.665143 2.894421 0.000000 2.429172 3.853191 2.677611 3.665145 1.397570 2.894432 4.849216 0.000000 2.435392 4.366574 4.810639 2.861169 3.778886 1.435373 2.491265 4.323004 0.000000 2.435389 4.810635 4.366569 3.778889 2.861157 1.435379 4.322999 2.491264 2.574013 0.000000 2.773659 3.929516 4.818527 2.438741 4.192431 2.460241 1.437917 5.087993 1.404717 3.823238 0.000000 2.773663 4.818532 3.929521 4.192438 2.438740 2.460252 5.087993 1.437925 3.823238 1.404712 4.912146 0.000000 3.165635 1.105738 2.233664 2.191919 3.230940 4.481032 3.052721 4.567353 4.944791 5.529684 4.367544 5.546809 0.000000 3.164763 1.105752 2.233545 2.191695 3.229954 4.480051 3.052861 4.566133 4.944083 5.528460 4.367288 5.545475 1.776736 0.000000 3.164758 2.233545 1.105753 3.229945 2.191696 4.480042 4.566127 3.052848 5.528454 4.944067 5.545466 4.367288 2.378864 2.969467 0.000000 3.165637 2.233675 1.105737 3.230945 2.191922 4.481041 4.567367 3.052712 5.529696 4.944787 5.546812 4.367540 2.968822 2.378881 1.776735 0.000000 3.438309 3.005651 4.436595 2.180826 4.547528 3.989978 1.096046 5.815396 3.471639 5.419037 2.199391 6.154523 3.137030 3.137746 5.083122 5.084339 0.000000 3.438312 4.436599 3.005655 4.547532 2.180829 3.989988 5.815399 1.096045 5.419041 3.471636 6.154523 2.199396 5.084325 5.083133 3.137738 3.137026 6.726352 0.000000 3.441828 5.462251 5.843145 3.957454 4.701101 2.200337 3.477579 5.028187 1.096652 2.864185 2.170194 4.250878 6.025892 6.025126 6.539768 6.541037 4.363637 6.110313 0.000000 3.441822 5.843139 5.462247 4.701099 3.957443 2.200334 5.028173 3.477583 2.864171 1.096653 4.250868 2.170193 6.541020 6.539774 6.025109 6.025892 6.110301 4.363640 2.719826 0.000000 3.870270 4.846430 5.860432 3.425343 5.288383 3.447852 2.188133 6.167701 2.158877 4.723511 1.096615 5.906495 5.184520 5.184443 6.571309 6.572736 2.511075 7.240871 2.479266 4.979701 0.000000 3.870273 5.860438 4.846438 5.288389 3.425344 3.447859 6.167699 2.188145 4.723507 2.158871 5.906492 1.096614 6.572736 6.571317 5.184450 5.184515 7.240869 2.511085 4.979706 2.479265 6.857309 0.000000 1.3782873 1.1661012 0.6367374 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= 139 139 139 139 139 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 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= 4132 LenP2D= 14937. 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 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -462.455160935599 -462.528647512730 -0.073486577132 -462.634073142445 -0.105425629715 -462.632310280695 0.001762861750 -462.638978227012 -0.006667946317 -462.639389674054 -0.000411447042 -462.639419845781 -0.000030171726 -462.639424250610 -0.000004404829 -462.639446681412 -0.000022430802 -462.639446848242 -0.000000166831 -462.639446855088 -0.000000006846 -462.639446894255 -0.000000039167 -462.639446902369 -0.000000008114 -462.639446902474 -0.000000000105 -462.639446902479 -0.000000000004 -462.639446902484 -0.000000000005 -462.639446902 16 4.611065274035e+02 -2.353601063253e+03 7.901471928843e+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= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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. 7.29061775e-05 -4.17791438e-01 1.46548941e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000080523 0.009854686 0.000026623 -0.002451593 -0.004652954 -0.000057241 0.002421307 -0.004618046 -0.000024491 0.047039130 -0.016224201 -0.000057755 -0.047040610 -0.016374913 0.000018138 -0.000088436 0.012040684 -0.000017482 0.007456448 -0.014119720 0.000038948 -0.007586731 -0.014102248 0.000002164 0.021578680 0.006888447 0.000003444 -0.021540462 0.006980365 0.000011560 -0.006326723 0.021572340 -0.000020266 0.006409672 0.021537489 -0.000004876 0.005007021 -0.005378320 0.002712464 0.004959204 -0.005325735 -0.002647975 -0.004968274 -0.005326059 0.002672610 -0.004968403 -0.005331482 -0.002652382 0.006787448 -0.003600289 -0.000001981 -0.006751423 -0.003591030 -0.000003644 0.000046345 0.006623688 0.000003157 -0.000039565 0.006555847 -0.000002334 0.005083841 0.003290943 0.000005066 -0.005107398 0.003300510 -0.000003748 0.047040610 0.011228383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.652754519148 -462.652838046204 -0.000083527055 -462.652797956645 0.000040089559 -462.652862256918 -0.000064300272 -462.652864018895 -0.000001761978 -462.652854795666 0.000009223230 -462.652854880032 -0.000000084366 -462.652854925218 -0.000000045186 -462.652855014738 -0.000000089520 -462.652855022903 -0.000000008165 -462.652855023131 -0.000000000228 -462.652855023151 -0.000000000020 -462.652855023154 -0.000000000003 -462.652855023 13 4.601599652908e+02 -2.328389124493e+03 7.781078846126e+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= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.910662 -9.909296 -9.909278 -9.905173 -9.905123 -9.903974 -9.903964 -9.900461 -9.900453 -9.900204 -9.900191 -9.898704 -0.802858 -0.739538 -0.737017 -0.666827 -0.655029 -0.646352 -0.581172 -0.551765 -0.532792 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2.437698 2.362547 3.327368 2.723441 2.504556 2.486830 2.342491 2.015680 2.634640 2.416481 2.958652 3.089037 2.959893 3.087546 2.969335 2.989775 2.916940 2.920387 2.510275 2.679397 2.581630 2.592045 2.703470 2.820137 2.805758 3.194313 2.867492 2.636919 2.841829 2.894661 2.860655 57.412186 57.407830 57.410216 57.406622 57.406966 57.405759 57.402445 57.382104 57.403502 57.396699 57.391191 57.382910 4.601599652908D+02 PT364.500S 2017-09-14T14:59:58.000+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 C C C C C C C C C C C C H H H H H H H H H H -0.206538 -0.557760 -0.557738 0.352058 0.352093 0.488062 -0.436909 -0.436855 -0.455089 -0.454996 -0.231306 -0.231423 0.238458 0.238470 0.238470 0.238413 0.244376 0.244341 0.240891 0.240803 0.226065 0.226113 0.00000 -9.90397 -9.90396 -9.90046 -9.90045 -9.90020 -9.90019 -9.89870 -0.80286 -0.73954 -0.73702 -0.66683 -0.65503 -0.64635 -0.58117 -0.55176 -0.53279 -0.51343 -0.45453 -0.44208 -0.42742 -0.41425 -0.39586 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0.07632 0.05426 -0.00811 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.17432 0.81362 0.75324 0.49405 0.92271 0.92769 0.77754 0.11111 -0.03088 0.22848 1.17428 0.81419 0.72183 0.66311 0.85413 0.88153 0.93000 0.13461 0.13643 0.23955 1.17428 0.81419 0.72183 0.66311 0.85413 0.88153 0.93000 0.13461 0.13644 0.23955 1.17441 0.81379 0.75982 0.38642 0.93475 0.89287 0.75138 -0.12215 -0.11806 0.20459 1.17441 0.81379 0.75981 0.38642 0.93476 0.89287 0.75138 -0.12215 -0.11806 0.20459 1.17436 0.81383 0.75829 0.41462 0.92615 0.91491 0.76851 -0.13646 -0.32064 0.19940 1.17436 0.81409 0.74658 0.56946 0.93552 0.90850 0.77686 0.15130 0.10213 0.25365 1.17436 0.81409 0.74658 0.56946 0.93552 0.90849 0.77686 0.15128 0.10214 0.25365 1.17437 0.81405 0.75021 0.55391 0.90777 0.93533 0.76924 0.07791 0.19889 0.25851 1.17437 0.81405 0.75021 0.55390 0.90777 0.93533 0.76924 0.07790 0.19889 0.25851 1.17443 0.81416 0.75623 0.51417 0.93496 0.90968 0.75105 0.11120 -0.00112 0.25332 1.17443 0.81416 0.75623 0.51417 0.93496 0.90968 0.75105 0.11122 -0.00113 0.25332 0.51138 0.25503 0.51138 0.25501 0.51138 0.25501 0.51138 0.25503 0.51605 0.24467 0.51605 0.24467 0.51531 0.24913 0.51531 0.24913 0.51637 0.26505 0.51637 0.26504 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 C C C C C C C C C C C C H H H H H H H H H H -0.171890 -0.549662 -0.549662 0.322176 0.322176 0.487018 -0.432437 -0.432439 -0.440190 -0.440186 -0.218082 -0.218085 0.233588 0.233617 0.233616 0.233589 0.239281 0.239282 0.235558 0.235555 0.218587 0.218588 0.00000 2.27640209e-05 -4.00253477e-01 7.99215717e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.0173 0.0000 1.0173 -62.7328 -60.2754 -74.6312 -0.0001 -0.0006 -0.0001 3.1470 5.6044 -8.7514 -0.0001 -0.0006 -0.0001 0.0008 12.1846 0.0006 0.0005 4.7602 0.0000 0.0009 -5.7959 0.0001 0.0007 -1134.4940 -1022.6321 -96.3929 -0.0024 0.0347 -0.0026 0.0030 0.0238 0.0029 -361.0779 -254.6819 -201.3339 0.0001 0.0184 -0.0024 0 -462.652855 3.581E-9 7.28E-4 2.339734,4.1667114,-6.5064454,-0.0000577,-0.0004394,-0.0000643 C01 [X(C12H10)] 0.0000228 -0.4002535 0.000008 @ 0.000002649 0.001607188 0.000000638 -0.002231733 0.000876047 -0.000004798 0.002229531 0.000879348 0.000006202 0.001865741 -0.000718209 0.000001334 -0.001866121 -0.000725688 -0.000000540 -0.000004560 -0.001662698 -0.000000605 -0.000956151 -0.000851315 -0.000001452 0.000954556 -0.000842941 -0.000001580 0.001068395 -0.000147692 0.000001833 -0.001062166 -0.000144698 -0.000002616 -0.000519612 0.001124645 0.000003353 0.000519781 0.001118055 0.000000046 0.000351108 -0.000042390 -0.000065549 0.000352318 -0.000047409 0.000067787 -0.000351888 -0.000047384 -0.000068196 -0.000350075 -0.000042817 0.000064793 0.000090053 0.000360800 -0.000001572 -0.000089962 0.000359997 0.000001233 -0.000359675 -0.000096409 -0.000001048 0.000358726 -0.000096822 0.000000260 0.000173173 -0.000429686 -0.000000522 -0.000174088 -0.000429921 0.000000997 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,2,3,6,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:22C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s4;s5;s6;s6;s7s9;s8s10;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000177559 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,2,3,6,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:22C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s4;s5;s6;s6;s7s9;s8s10;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20374.inp" -scrdir="/scratch/" chk=000177559-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 000177559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.002231 0.000728 0.010507 0.003122 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.556071e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.4684123288 140 328 140 41 41 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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,2,3,6,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:22C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s4;s5;s6;s6;s7s9;s8s10;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404861 0.000000 2.404861 1.583241 0.000000 1.424090 1.530164 2.467707 0.000000 1.424086 2.467713 1.530172 2.367408 0.000000 1.431999 3.786507 3.786509 2.519173 2.519171 0.000000 2.429170 2.677613 3.853192 1.397574 3.665143 2.894420 0.000000 2.429172 3.853192 2.677612 3.665145 1.397571 2.894432 4.849216 0.000000 2.435392 4.366573 4.810638 2.861169 3.778886 1.435372 2.491264 4.323003 0.000000 2.435389 4.810636 4.366570 3.778889 2.861157 1.435380 4.322999 2.491265 2.574012 0.000000 2.773659 3.929516 4.818527 2.438741 4.192431 2.460241 1.437917 5.087993 1.404717 3.823238 0.000000 2.773663 4.818533 3.929522 4.192439 2.438740 2.460252 5.087993 1.437926 3.823238 1.404713 4.912146 0.000000 3.165636 1.105739 2.233664 2.191919 3.230941 4.481033 3.052721 4.567354 4.944791 5.529685 4.367544 5.546810 0.000000 3.164763 1.105752 2.233545 2.191695 3.229954 4.480051 3.052861 4.566133 4.944083 5.528461 4.367288 5.545476 1.776737 0.000000 3.164758 2.233545 1.105753 3.229945 2.191696 4.480042 4.566126 3.052849 5.528453 4.944067 5.545466 4.367288 2.378864 2.969467 0.000000 3.165637 2.233676 1.105738 3.230945 2.191922 4.481041 4.567367 3.052712 5.529696 4.944788 5.546812 4.367540 2.968823 2.378881 1.776735 0.000000 3.438309 3.005651 4.436595 2.180827 4.547529 3.989978 1.096047 5.815397 3.471639 5.419037 2.199392 6.154524 3.137030 3.137745 5.083122 5.084339 0.000000 3.438312 4.436598 3.005655 4.547532 2.180829 3.989988 5.815398 1.096045 5.419040 3.471636 6.154523 2.199396 5.084325 5.083133 3.137737 3.137025 6.726352 0.000000 3.441829 5.462251 5.843145 3.957454 4.701101 2.200337 3.477579 5.028187 1.096652 2.864184 2.170193 4.250878 6.025892 6.025126 6.539767 6.541037 4.363637 6.110313 0.000000 3.441821 5.843138 5.462247 4.701098 3.957443 2.200333 5.028173 3.477583 2.864170 1.096652 4.250868 2.170192 6.541020 6.539773 6.025109 6.025892 6.110301 4.363640 2.719826 0.000000 3.870271 4.846430 5.860432 3.425343 5.288382 3.447851 2.188133 6.167701 2.158878 4.723511 1.096615 5.906495 5.184519 5.184443 6.571308 6.572736 2.511075 7.240870 2.479266 4.979700 0.000000 3.870273 5.860438 4.846438 5.288388 3.425343 3.447858 6.167698 2.188144 4.723506 2.158871 5.906491 1.096613 6.572736 6.571316 5.184449 5.184514 7.240868 2.511085 4.979705 2.479264 6.857308 0.000000 C12H10 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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,2,3,6,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:22C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s1s2;s1s3;s1;s4;s5;s6;s6;s7s9;s8s10;s2;s2;s3;s3;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3782872 1.1661013 0.6367374 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= 4132 LenP2D= 14937. 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 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -462.490741610348 -462.556651294182 -0.065909683835 -462.651051173033 -0.094399878851 -462.649822670111 0.001228502922 -462.652569668150 -0.002746998038 -462.652846043094 -0.000276374945 -462.652860743331 -0.000014700236 -462.652864103198 -0.000003359868 -462.652854810095 0.000009293103 -462.652854995897 -0.000000185802 -462.652854982660 0.000000013237 -462.652855021598 -0.000000038938 -462.652855022941 -0.000000001343 -462.652855022963 -0.000000000022 -462.652855022981 -0.000000000019 -462.652855022981 0.000000000001 -462.652855023 16 4.601599652320e+02 -2.328389109194e+03 7.781078766098e+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=50121511. 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= 5.88D-15 1.45D-09 XBig12= 4.77D+02 1.49D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.45D-09 XBig12= 9.24D+01 2.18D+00. 66 vectors produced by pass 2 Test12= 5.88D-15 1.45D-09 XBig12= 4.48D-01 1.04D-01. 66 vectors produced by pass 3 Test12= 5.88D-15 1.45D-09 XBig12= 1.13D-04 1.38D-03. 49 vectors produced by pass 4 Test12= 5.88D-15 1.45D-09 XBig12= 2.40D-08 2.36D-05. 7 vectors produced by pass 5 Test12= 5.88D-15 1.45D-09 XBig12= 3.28D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.45D-09 XBig12= 2.03D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.189 0.000 146.740 -0.003 -0.001 57.433 372.541 0.000 302.460 -0.003 -0.001 90.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834.600S 2017-09-14T15:03:52.000+02:00 -9.91066 -9.90930 -9.90928 -9.90517 -9.90512 -9.90397 -9.90396 -9.90046 -9.90045 -9.90020 -9.90019 -9.89870 -0.80286 -0.73954 -0.73702 -0.66683 -0.65503 -0.64635 -0.58117 -0.55176 -0.53279 -0.51343 -0.45453 -0.44208 -0.42742 -0.41425 -0.39586 -0.38274 -0.36281 -0.35615 -0.34643 -0.33552 -0.33099 -0.31143 -0.30889 -0.28676 -0.28675 -0.27611 -0.24392 -0.21626 -0.18169 -0.06102 -0.03682 -0.00269 0.05112 0.08926 0.09123 0.11114 0.11370 0.12566 0.12880 0.13714 0.14317 0.14658 0.17048 0.18114 0.19015 0.19529 0.20706 0.21495 0.22080 0.22561 0.24774 0.26157 0.26425 0.28069 0.29647 0.29694 0.29793 0.31415 0.32694 0.32842 0.33844 0.34675 0.35151 0.35461 0.35819 0.36852 0.37614 0.38346 0.39815 0.40014 0.41053 0.42016 0.43405 0.43937 0.45243 0.46315 0.47452 0.48181 0.50944 0.51858 0.52828 0.54124 0.54905 0.57671 0.59995 0.61611 0.61709 0.64467 0.67101 0.72109 0.72840 0.75579 0.78397 0.80047 0.83758 0.90093 0.94883 0.95217 0.96083 0.96464 0.99577 1.00863 1.01450 1.04946 1.11574 1.14687 1.15884 1.17514 1.18832 1.19299 1.20137 1.25112 1.26092 1.43007 1.44967 1.51701 22.27220 22.49538 22.55883 22.60016 22.60636 22.61567 22.65987 22.69548 22.69788 22.72910 22.77836 22.81921 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 C C C C C C C C C C C C H H H H H H H H H H -0.171890 -0.549662 -0.549662 0.322176 0.322175 0.487018 -0.432437 -0.432439 -0.440190 -0.440186 -0.218082 -0.218086 0.233588 0.233617 0.233615 0.233589 0.239281 0.239283 0.235558 0.235556 0.218588 0.218589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C -0.171890 -0.082457 -0.082457 0.322176 0.322175 0.487018 -0.193156 -0.193156 -0.204632 -0.204631 0.000505 0.000503 0.00000 4.18024164e-06 -4.00252815e-01 8.04008131e-06 1.70188991e+02 2.55176790e-05 1.46740058e+02 -3.25798901e-03 -5.44733559e-04 5.74326792e+01 -0.0007 -0.0004 -0.0003 11.1783 13.1229 13.7285 87.3374 168.7116 215.2518 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 87.3319 168.7110 215.2493 231.1075 411.8791 440.9014 441.2586 468.1574 497.2386 538.9016 554.1762 626.5082 627.6288 648.6591 756.0904 760.4383 795.2605 796.4416 818.1579 855.2178 886.9625 916.9194 941.6087 970.8202 982.3739 999.3974 1011.5604 1020.9907 1046.7376 1090.7713 1143.2694 1172.3000 1181.6939 1202.3224 1213.5741 1220.7531 1245.1313 1257.5469 1288.5674 1377.4548 1391.1895 1414.9751 1443.0704 1461.3956 1468.3549 1470.4935 1508.5538 1600.0146 1605.8746 1630.0945 2991.8520 3004.6930 3036.8235 3058.7913 3117.3925 3117.6033 3131.6987 3132.1931 3150.1292 3151.6314 1.7776 3.9217 3.1089 3.2181 4.2787 3.7467 3.4154 3.2223 7.3433 6.7394 2.6004 5.3896 3.1036 5.9321 1.8829 1.1800 5.2108 1.3741 4.6838 2.2281 1.3279 1.4610 3.4954 1.3373 1.3637 4.6192 1.9565 2.9549 1.9125 2.8066 1.1760 1.1938 1.2224 1.1007 1.4996 1.2415 1.8295 2.2511 1.8622 2.7316 4.7118 1.8584 1.1659 1.9594 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