Gaussian 09 GINC-KIMIK2032 CBGUSER 000136905 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.17199999999997 0 1 AuxInfo=1/0/N:5,3,2,11,9,10,7,8,4,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5668.inp" -scrdir="/scratch/" chk=000136905.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 000136905 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 4 6 3 4 12 13 5 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.8169 1.7891 1.531 1.5285 1.0961 1.0981 1.5213 1.0962 1.0948 1.0954 1.0947 1.0946 1.0947 1.0947 1.3915 1.3915 1.3949 1.0869 1.3949 1.087 1.3947 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 3 3 3 4 4 12 2 2 2 5 5 14 1 1 1 2 2 16 3 3 3 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 12 13 12 13 13 5 14 15 14 15 15 2 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 101.3939 113.6943 110.0189 108.4609 111.075 107.5216 105.6904 111.3148 109.8176 110.9785 109.0783 108.2118 107.3301 112.9983 107.6545 109.4967 109.7105 109.9615 106.808 110.2576 111.0316 110.9621 108.0528 108.0982 108.3326 119.7557 119.7628 120.4815 119.7641 121.5096 118.7242 119.7516 121.2225 119.0258 119.9968 120.0143 119.9888 120.0019 120.0105 119.9876 120.004 120.0016 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 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 11 11 11 11 2 16 17 7 8 5 14 15 5 14 15 5 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 -60.0026 178.6931 62.9333 -59.9969 119.9774 -175.8538 -54.9529 63.5553 58.8476 179.7486 -61.7432 -56.3079 64.5931 -176.8987 -61.9107 58.2235 175.4119 62.8228 -177.043 -59.8546 178.0109 -61.8548 55.3336 179.8965 60.1734 -60.3684 58.5631 -61.16 178.2981 -57.8988 -177.6218 61.8363 179.9896 -0.5465 0.0155 179.4794 -179.9866 -0.0663 -0.0125 179.9078 -0.01 179.883 -179.4888 0.4042 0.004 179.9744 -179.9181 0.0523 0.0016 179.987 -179.8915 0.0939 0.0014 -179.984 -179.969 0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4603 LenP2D= 15483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.01D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00287 0.00351 0.00389 0.00493 0.01936 0.02132 0.02157 0.02159 0.02163 0.02166 0.02180 0.02187 0.02213 0.03555 0.03581 0.04715 0.04859 0.04904 0.05131 0.05547 0.05593 0.08250 0.08542 0.10976 0.12072 0.12418 0.13498 0.14907 0.15909 0.15990 0.16000 0.16001 0.16005 0.16036 0.16108 0.18293 0.19653 0.21536 0.22041 0.22055 0.22191 0.22767 0.24046 0.26152 0.26580 0.29417 0.29974 0.31660 0.33953 0.34106 0.34137 0.34252 0.34276 0.34287 0.34376 0.34476 0.34951 0.35168 0.35250 0.35274 0.35277 0.36587 0.42286 0.42675 0.46500 0.46747 0.47131 0.48998 RFO step: Lambda=-1.43311075D-07. 1 2 0.00115302 0.00000044 0.00000046 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.61092 3.48928 2.91884 2.90499 2.09443 2.10024 2.91726 2.09680 2.09259 2.08850 2.08487 2.08907 2.09146 2.09082 2.67612 2.67489 2.67072 2.07084 2.67426 2.06917 2.67488 2.07085 2.67205 2.07082 2.07052 1.74697 1.98911 1.91672 1.90501 1.90733 1.88382 1.85700 1.96474 1.90441 1.89901 1.91357 1.91957 1.85946 1.98369 1.81278 1.86340 1.94974 1.95208 1.89415 1.94385 1.94083 1.93627 1.88086 1.88108 1.87817 2.10834 2.08058 2.09328 2.09364 2.09177 2.09760 2.09283 2.08607 2.10428 2.09847 2.08818 2.09641 2.09866 2.08747 2.09702 2.08929 2.09687 2.09701 -1.29024 2.87046 0.87044 -1.11718 2.07211 3.12941 -1.02523 0.99705 0.98300 3.11155 -1.14936 -1.04653 1.08203 3.10430 -1.16429 0.88003 3.00720 0.98722 3.03154 -1.12447 2.99985 -1.23902 0.88815 3.13445 1.03628 -1.05339 1.01109 -1.08708 3.10644 -1.02803 -3.12620 1.06732 -3.10861 0.01231 -0.01506 3.10586 3.09349 -0.05047 -0.00082 3.13841 0.01805 -3.14058 -3.10281 0.02176 0.01382 -3.13702 -3.12538 0.00697 -0.00509 3.13156 -3.12957 0.00708 -0.01087 3.13567 3.14002 0.00337 0.00007 0.00012 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00007 -0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00047 -0.00010 -0.00005 0.00005 0.00000 -0.00009 0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00006 -0.00008 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00014 0.00035 -0.00007 0.00013 -0.00011 -0.00039 0.00007 -0.00012 0.00010 -0.00011 0.00009 0.00021 -0.00017 0.00029 -0.00030 0.00009 0.00016 -0.00029 0.00004 0.00004 -0.00006 -0.00007 0.00005 0.00006 -0.00002 -0.00005 -0.00006 0.00010 -0.00007 -0.00013 0.00021 -0.00008 -0.00008 0.00016 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00000 -0.00085 -0.00101 -0.00096 0.00024 0.00038 -0.00018 -0.00007 -0.00028 -0.00024 -0.00013 -0.00035 -0.00036 -0.00025 -0.00046 0.00061 0.00053 0.00050 0.00069 0.00062 0.00058 0.00050 0.00042 0.00039 0.00036 0.00030 0.00041 0.00024 0.00019 0.00030 0.00028 0.00023 0.00034 0.00005 0.00006 -0.00010 -0.00008 -0.00006 -0.00014 0.00007 0.00000 0.00005 0.00003 0.00003 0.00002 0.00000 -0.00004 0.00008 0.00003 0.00003 0.00000 0.00004 0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00048 0.00024 -0.00003 -0.00005 -0.00003 0.00003 -0.00004 -0.00003 0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 -0.00008 -0.00007 0.00002 -0.00003 0.00006 -0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00031 0.00001 -0.00006 0.00007 0.00009 0.00005 -0.00016 0.00004 0.00001 -0.00007 0.00002 -0.00002 0.00002 -0.00016 -0.00027 -0.00029 0.00029 0.00021 0.00018 0.00011 -0.00001 0.00001 -0.00003 -0.00003 -0.00005 -0.00026 0.00002 0.00028 -0.00017 -0.00004 0.00021 -0.00016 0.00006 0.00009 -0.00001 0.00007 -0.00006 -0.00002 0.00005 -0.00002 0.00008 -0.00004 -0.00004 0.00118 0.00109 0.00113 -0.00068 -0.00146 -0.00048 -0.00042 -0.00043 -0.00055 -0.00049 -0.00050 -0.00036 -0.00030 -0.00031 0.00006 -0.00019 0.00039 0.00005 -0.00020 0.00039 -0.00007 -0.00032 0.00027 0.00030 0.00028 0.00034 0.00025 0.00023 0.00029 0.00022 0.00020 0.00026 -0.00035 -0.00037 0.00042 0.00040 0.00047 0.00063 -0.00028 -0.00012 -0.00024 -0.00011 -0.00021 -0.00008 -0.00004 0.00018 -0.00020 0.00002 -0.00008 0.00014 -0.00022 0.00000 0.00022 0.00000 0.00000 -0.00021 0.00047 0.00072 -0.00013 -0.00010 0.00002 0.00003 -0.00013 0.00001 0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00013 -0.00006 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00007 0.00000 -0.00001 -0.00017 0.00036 -0.00013 0.00020 -0.00002 -0.00034 -0.00009 -0.00008 0.00011 -0.00018 0.00011 0.00018 -0.00015 0.00013 -0.00057 -0.00020 0.00045 -0.00008 0.00022 0.00015 -0.00008 -0.00006 0.00002 0.00003 -0.00006 -0.00031 -0.00005 0.00038 -0.00024 -0.00017 0.00042 -0.00024 -0.00002 0.00026 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00011 -0.00007 -0.00004 0.00033 0.00008 0.00017 -0.00044 -0.00108 -0.00066 -0.00050 -0.00071 -0.00079 -0.00063 -0.00085 -0.00072 -0.00055 -0.00077 0.00067 0.00034 0.00090 0.00074 0.00041 0.00097 0.00043 0.00010 0.00066 0.00066 0.00059 0.00076 0.00049 0.00042 0.00059 0.00050 0.00043 0.00060 -0.00030 -0.00031 0.00032 0.00032 0.00040 0.00049 -0.00021 -0.00012 -0.00020 -0.00007 -0.00018 -0.00006 -0.00003 0.00014 -0.00012 0.00005 -0.00005 0.00013 -0.00018 0.00001 0.00016 -0.00002 -0.00001 -0.00019 3.61138 3.48999 2.91871 2.90489 2.09445 2.10027 2.91713 2.09681 2.09263 2.08850 2.08486 2.08902 2.09145 2.09082 2.67611 2.67476 2.67066 2.07080 2.67429 2.06915 2.67489 2.07084 2.67198 2.07082 2.07051 1.74680 1.98947 1.91659 1.90520 1.90730 1.88347 1.85690 1.96466 1.90452 1.89883 1.91369 1.91975 1.85931 1.98382 1.81221 1.86320 1.95019 1.95201 1.89437 1.94400 1.94075 1.93620 1.88088 1.88111 1.87811 2.10803 2.08053 2.09366 2.09339 2.09159 2.09801 2.09259 2.08605 2.10454 2.09847 2.08822 2.09636 2.09866 2.08745 2.09704 2.08940 2.09680 2.09697 -1.28991 2.87055 0.87061 -1.11762 2.07103 3.12875 -1.02572 0.99634 0.98221 3.11093 -1.15020 -1.04725 1.08147 3.10353 -1.16363 0.88037 3.00809 0.98796 3.03196 -1.12351 3.00028 -1.23891 0.88881 3.13510 1.03687 -1.05263 1.01158 -1.08665 3.10703 -1.02753 -3.12576 1.06792 -3.10891 0.01200 -0.01474 3.10618 3.09389 -0.04998 -0.00103 3.13828 0.01785 -3.14065 -3.10299 0.02170 0.01379 -3.13688 -3.12550 0.00701 -0.00513 3.13169 -3.12974 0.00708 -0.01071 3.13565 3.14001 0.00318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000022 0.004700 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.913729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 4 6 3 4 12 13 5 14 15 16 17 18 19 20 7 8 9 21 10 22 11 23 11 24 25 1.9108 1.8464 1.5446 1.5373 1.1083 1.1114 1.5437 1.1096 1.1074 1.1052 1.1033 1.1055 1.1068 1.1064 1.4161 1.4155 1.4133 1.0958 1.4152 1.095 1.4155 1.0958 1.414 1.0958 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 3 3 3 4 4 12 2 2 2 5 5 14 1 1 1 2 2 16 3 3 3 18 18 19 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 12 13 12 13 13 5 14 15 14 15 15 2 16 17 16 17 17 18 19 20 19 20 20 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 100.0942 113.9674 109.8198 109.1489 109.2817 107.9348 106.3982 112.5714 109.1147 108.8054 109.6398 109.983 106.5395 113.6571 103.8648 106.7651 111.7116 111.8462 108.5269 111.3744 111.2012 110.9398 107.7656 107.7777 107.6111 120.799 119.2082 119.9364 119.9565 119.8493 120.1835 119.9106 119.523 120.5663 120.2336 119.6439 120.1152 120.2442 119.6034 120.1502 119.7077 120.1416 120.15 -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 = -0.0001|-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 = 0.0001|-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 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 6 6 6 4 4 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 8 8 1 1 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 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 11 11 11 2 16 17 7 8 5 14 15 5 14 15 5 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 -73.9254 164.4654 49.8723 -64.0099 118.723 179.3018 -58.7411 57.1266 56.3219 178.279 -65.8533 -59.9616 61.9955 177.8632 -66.7092 50.4219 172.2997 56.5636 173.6947 -64.4275 171.8785 -70.9904 50.8873 179.5906 59.3745 -60.3547 57.9312 -62.2849 177.986 -58.9018 -179.1179 61.1529 -178.1101 0.7055 -0.8629 177.9528 177.244 -2.8915 -0.0471 179.8174 1.034 -179.9417 -177.7777 1.2466 0.792 -179.7378 -179.0711 0.3991 -0.2914 179.4252 -179.311 0.4055 -0.623 179.6605 179.9097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:5,3,2,11,9,10,7,8,4,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794207 0.000000 3.270747 1.530999 0.000000 1.816924 1.528492 2.561450 0.000000 4.679119 2.520214 1.521287 3.899321 0.000000 1.789131 3.201189 3.897431 2.790445 4.949521 0.000000 2.758374 3.726126 4.795648 3.246243 5.746432 1.391542 0.000000 2.758453 3.851792 4.146240 3.852349 4.931958 1.391522 2.416030 0.000000 4.058671 4.706762 5.733085 4.516924 6.435741 2.410248 1.394890 2.789895 0.000000 4.058667 4.806769 5.201987 4.970346 5.720201 2.410111 2.789641 1.394927 2.415962 0.000000 4.572107 5.173325 5.907523 5.242588 6.424007 2.782976 2.415818 2.416133 1.394700 1.394956 0.000000 3.034932 1.096064 2.166615 2.177729 2.758016 2.781260 3.157619 3.271438 3.897120 3.989781 4.261548 0.000000 3.740840 1.098074 2.148120 2.133699 2.714550 4.156817 4.441326 4.869240 5.352879 5.712826 5.925184 1.748744 0.000000 3.585951 2.164168 1.096214 2.774789 2.146200 4.611496 5.519446 4.989948 6.586829 6.149880 6.860312 3.071953 2.508149 0.000000 2.895009 2.177807 1.094838 2.857808 2.134025 3.455977 4.585786 3.457038 5.493216 4.593105 5.496232 2.527933 3.067947 1.765040 0.000000 2.389204 2.159988 2.796828 1.095394 4.180170 3.753524 4.260268 4.779222 5.572366 5.978431 6.312366 3.077259 2.471333 2.561629 3.202017 0.000000 2.413997 2.162692 3.498244 1.094740 4.676709 2.987288 2.944775 4.231917 4.177679 5.166188 5.144003 2.514171 2.432079 3.758955 3.861623 1.758369 0.000000 5.281275 3.471821 2.159961 4.711094 1.094553 5.657292 6.597135 5.477534 7.286745 6.291042 7.150091 3.762280 3.721830 2.473699 2.455507 4.865884 5.590034 0.000000 5.308493 2.780787 2.169799 4.187843 1.094704 5.635292 6.257279 5.784436 6.950442 6.527928 7.073762 3.116969 2.519395 2.502039 3.056156 4.354071 4.823335 1.771740 0.000000 4.853443 2.781286 2.168925 4.230440 1.094698 4.717787 5.431187 4.511618 5.903638 5.070403 5.740925 2.567779 3.070927 3.064949 2.491668 4.749701 4.888930 1.772244 1.774991 0.000000 2.915691 3.830317 5.084946 3.063549 6.131380 2.167625 1.086872 3.409346 2.141083 3.876296 3.391987 3.462283 4.368635 5.664354 5.043366 3.963332 2.444730 7.039767 6.501687 5.948523 0.000000 2.910717 4.036229 3.921889 4.124800 4.682963 2.164761 3.407659 1.087043 3.876823 2.144518 3.394576 3.636547 5.109393 4.693709 3.021574 4.900913 4.736424 5.026624 5.653180 4.351474 4.319668 0.000000 4.912594 5.405769 6.572055 5.175322 7.231775 3.395098 2.154222 3.875909 1.086016 3.400050 2.153781 4.599270 5.899275 7.402992 6.441079 6.201953 4.635895 8.143223 7.636597 6.687421 2.460518 4.962827 0.000000 4.912769 5.559084 5.731583 5.867667 6.067192 3.395090 3.875780 2.154317 3.400117 1.086139 2.154100 4.737280 6.470741 6.700339 5.033128 6.841124 6.157422 6.499911 6.940273 5.332968 4.962417 2.465626 4.296841 0.000000 5.658165 6.116554 6.840593 6.274955 7.212248 3.869034 3.400052 3.400280 2.153952 2.154105 1.086058 5.141299 6.802192 7.831672 6.445095 7.355328 6.124367 7.923945 7.834365 6.429482 4.285384 4.288676 2.480580 2.480759 0.000000 1.4165791 0.5957473 0.5122465 -9.90644 -9.90599 -9.90505 -9.88796 -9.87995 -9.87216 -7.67245 -5.69580 -5.69025 -5.68105 -0.79675 -0.74795 -0.70767 -0.68560 -0.67120 -0.61956 -0.56497 -0.55293 -0.53132 -0.50952 -0.46453 -0.42040 -0.41314 -0.40682 -0.39687 -0.38371 -0.38007 -0.36981 -0.35339 -0.33665 -0.32350 -0.31054 -0.30488 -0.29906 -0.28536 -0.27935 -0.26763 -0.23397 -0.23307 -0.18209 -0.04317 -0.03901 0.04226 0.05213 0.09125 0.09804 0.11091 0.11906 0.12174 0.13225 0.13587 0.14043 0.14265 0.14780 0.15973 0.17383 0.18555 0.18954 0.20632 0.21009 0.22043 0.22167 0.23668 0.23830 0.25963 0.26513 0.27354 0.28339 0.29278 0.30085 0.30514 0.30799 0.32921 0.33046 0.34840 0.35242 0.35984 0.36480 0.37069 0.37632 0.40463 0.41475 0.41846 0.42526 0.43407 0.45298 0.46025 0.46977 0.48437 0.49325 0.51024 0.51787 0.54408 0.60210 0.61311 0.62654 0.64023 0.65147 0.67749 0.69411 0.76588 0.77479 0.84484 0.85793 0.88920 0.91106 0.92365 0.95064 0.98393 1.00359 1.01346 1.03000 1.05470 1.08355 1.10085 1.11722 1.13471 1.14152 1.16660 1.18467 1.22223 1.25481 1.26622 1.32216 1.40363 1.49584 5.16960 5.19748 5.25285 7.49635 22.29545 22.50008 22.53821 22.55503 22.59895 22.65017 22.66054 22.67403 22.68158 22.79613 191.75668 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06860 -9.92863 -9.91544 -9.90689 -9.90659 -9.90644 -9.90599 -9.90505 -9.88796 -9.87995 -9.87216 -7.67245 -5.69580 -5.69025 -5.68105 -0.79675 -0.74795 -0.70767 -0.68560 -0.67120 -0.61956 -0.56497 -0.55293 -0.53132 -0.50952 -0.46453 -0.42040 -0.41314 -0.40682 -0.39687 -0.38371 -0.38007 -0.36981 -0.35339 -0.33665 -0.32350 -0.31054 -0.30488 -0.29906 -0.28536 -0.27935 -0.26763 -0.23397 -0.23307 -0.18209 -0.04317 -0.03901 0.04226 0.05213 0.09125 0.09804 0.11091 0.11906 0.12174 0.13225 0.13587 0.14043 0.14265 0.14780 0.15973 0.17383 0.18555 0.18954 0.20632 0.21009 0.22043 0.22167 0.23668 0.23830 0.25963 0.26513 0.27354 0.28339 0.29278 0.30085 0.30514 0.30799 0.32921 0.33046 0.34840 0.35242 0.35984 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6.333785 1.416144 0.000000 2.822022 4.091468 4.689784 3.943150 5.440893 1.415492 2.451483 0.000000 4.159948 5.158567 6.363615 4.667933 7.181454 2.449823 1.413287 2.828305 0.000000 4.145511 5.145056 5.867277 5.093534 6.423114 2.450309 2.827867 1.415158 2.446779 0.000000 4.678868 5.604043 6.608603 5.392979 7.226189 2.833253 2.452666 2.453122 1.415484 1.413989 0.000000 3.044455 1.108325 2.185178 2.171809 2.790260 3.004931 3.659069 3.380733 4.474513 4.264185 4.740264 0.000000 3.853332 1.111397 2.178793 2.156516 2.809703 4.332540 4.733118 5.023798 5.686564 5.943482 6.234072 1.777381 0.000000 3.815004 2.177001 1.109581 2.820803 2.183064 5.058250 5.959177 5.574194 7.125019 6.816788 7.504715 3.096285 2.516345 0.000000 2.948648 2.171329 1.107350 2.802537 2.185812 3.959088 5.132026 4.142701 6.194413 5.413470 6.318016 2.545194 3.088027 1.776782 0.000000 2.425853 2.200362 2.796921 1.105188 4.256695 3.802745 4.295839 4.888695 5.638912 6.107911 6.425243 3.103194 2.588738 2.583388 3.058888 0.000000 2.466694 2.200580 3.540777 1.103264 4.763496 2.908846 2.916493 4.138551 4.139942 5.081110 5.083560 2.563553 2.458618 3.795464 3.844250 1.792625 0.000000 5.429733 3.532655 2.202098 4.778299 1.105489 6.172703 7.230153 6.128313 8.105120 7.154273 8.076415 3.812607 3.819878 2.527843 2.538128 4.931504 5.683741 0.000000 5.464526 2.834641 2.200871 4.277039 1.106753 6.009959 6.777674 6.186546 7.594588 7.088168 7.740234 3.138820 2.621787 2.553818 3.112678 4.518066 4.933255 1.787078 0.000000 4.898445 2.838174 2.197309 4.270621 1.106415 5.121898 6.069778 4.935462 6.736861 5.753030 6.601504 2.606374 3.187372 3.108718 2.546443 4.809772 4.979944 1.786942 1.786066 0.000000 2.975706 4.220825 5.502801 3.201366 6.651599 2.179710 1.095844 3.443292 2.180728 3.923322 3.445914 4.002039 4.684221 5.979232 5.441315 3.942142 2.490841 7.567459 6.993031 6.546879 0.000000 2.931778 4.135875 4.360323 4.163243 5.026490 2.174869 3.440545 1.094959 3.923205 2.185772 3.448029 3.508383 5.162483 5.254384 3.627377 5.002558 4.617765 5.552208 5.907877 4.517300 4.343207 0.000000 5.019461 5.894107 7.208905 5.337688 8.025730 3.440676 2.174925 3.924128 1.095845 3.441356 2.181977 5.259905 6.276907 7.917699 7.133362 6.255274 4.629012 8.995570 8.338498 7.607213 2.506350 5.019025 0.000000 4.997559 5.867640 6.411495 5.986426 6.780705 3.440814 3.923680 2.176156 3.441838 1.095829 2.180992 4.933299 6.680563 7.414767 5.892235 6.991639 6.067807 7.418179 7.496668 5.994486 5.019072 2.513345 4.350111 0.000000 5.774428 6.574194 7.587670 6.436634 8.093058 3.928925 3.445358 3.446107 2.182118 2.180861 1.095673 5.654922 7.137606 8.515713 7.321348 7.480887 6.072161 8.946122 8.568964 7.389308 4.351156 4.354696 2.515503 2.514710 0.000000 1.5560208 0.4954028 0.4449219 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 23708 LenC2= 4529 LenP2D= 15101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.13D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.622769212471 -786.700273701415 -0.077504488944 -786.879462945280 -0.179189243865 -786.878460685010 0.001002260270 -786.882657222250 -0.004196537240 -786.883876612122 -0.001219389871 -786.883885601175 -0.000008989053 -786.883887656845 -0.000002055670 -786.884209396350 -0.000321739504 -786.884209760758 -0.000000364408 -786.884209674111 0.000000086647 -786.884209825791 -0.000000151680 -786.884209829684 -0.000000003892 -786.884209829837 -0.000000000154 -786.884209829853 -0.000000000015 -786.884209829858 -0.000000000005 -786.884209830 16 7.843723273860e+02 -3.202651675075e+03 9.541654307059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42203053e-02 -3.16613336e-01 -6.92955731e-01 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 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002097253 0.014403145 0.037442916 0.005136291 0.002153558 0.001797090 -0.001429453 -0.002382069 -0.002808536 0.009189921 -0.002826251 -0.023198785 0.003596445 -0.003608964 0.000524072 0.006199362 0.003912374 -0.001587711 -0.005693734 0.008451871 -0.011131056 0.002613845 -0.010189544 0.011388029 -0.005224029 0.003674497 -0.008953315 -0.004806785 -0.008754414 0.004238638 -0.010727527 -0.008596414 -0.004764692 -0.007040745 -0.003021022 -0.000438629 0.004853711 0.001179599 -0.006845210 0.004903675 0.005768021 0.003524431 -0.005073368 0.002772561 0.006237287 0.002864974 0.003814171 0.006037361 -0.003826609 0.004076345 -0.004472149 0.004293544 -0.005543482 0.003306936 0.004294520 -0.000204389 -0.006465693 -0.004869901 -0.004794773 -0.002765728 0.003183173 0.005856965 -0.000154811 0.005181487 0.000487721 0.003704168 -0.003423351 0.002686098 -0.005040901 -0.001179238 -0.005671231 0.002907513 -0.005113463 -0.003644372 -0.002481226 0.037442916 0.007366972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.893097007065 -786.893589681458 -0.000492674392 -786.893589743287 -0.000000061829 -786.893591648568 -0.000001905280 -786.893700469380 -0.000108820813 -786.893700426141 0.000000043239 -786.893700599818 -0.000000173677 -786.893700721164 -0.000000121346 -786.893700733151 -0.000000011987 -786.893700733248 -0.000000000097 -786.893700733261 -0.000000000013 -786.893700733263 -0.000000000002 -786.893700733 12 7.836101014342e+02 -3.159069189654e+03 9.328498076861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074001 -9.935567 -9.923629 -9.912685 -9.912332 -9.912073 -9.911231 -9.911158 -9.894278 -9.886664 -9.878865 -7.675008 -5.698434 -5.693589 -5.683858 -0.783925 -0.733563 -0.699972 -0.679686 -0.663446 -0.615645 -0.561169 -0.549136 -0.528658 -0.507860 -0.460733 -0.413537 -0.407972 -0.405283 -0.394455 -0.379650 -0.376524 -0.363356 -0.350507 -0.331381 -0.325435 -0.308543 -0.300585 -0.298056 -0.287986 -0.280290 -0.267645 -0.231520 -0.230597 -0.186446 -0.048276 -0.042863 0.021909 0.029206 0.085508 0.092679 0.103197 0.115380 0.118853 0.128782 0.131669 0.133584 0.141285 0.145293 0.158132 0.165525 0.179962 0.181529 0.198577 0.203893 0.216326 0.217949 0.223739 0.237794 0.255301 0.267050 0.271856 0.278776 0.282951 0.299666 0.302935 0.305509 0.324888 0.327209 0.336452 0.351103 0.359127 0.361410 0.366483 0.378263 0.394351 0.409452 0.412035 0.416412 0.422986 0.430992 0.444409 0.451199 0.471208 0.479697 0.490118 0.514466 0.542246 0.581848 0.601648 0.611693 0.620253 0.624448 0.669111 0.678355 0.750982 0.759719 0.823732 0.840281 0.892666 0.904591 0.917179 0.944991 0.978993 0.986082 1.009506 1.018669 1.032184 1.065175 1.088971 1.105426 1.121479 1.128811 1.156373 1.166702 1.207757 1.233473 1.246003 1.304603 1.387286 1.477414 5.162604 5.194464 5.236270 7.472705 22.286837 22.488953 22.525294 22.546991 22.590895 22.629867 22.650971 22.656044 22.667881 22.766995 191.721620 121.096167 15.956393 15.957854 15.955897 15.955360 15.956326 15.955299 15.956472 15.958303 15.958987 15.957837 18.392793 17.452912 17.460490 17.473092 1.515998 1.518150 1.595452 1.609780 1.528838 1.805664 1.465403 1.469328 1.483391 1.346665 1.122997 0.974361 1.321012 1.310585 1.107525 1.138499 1.131647 1.188270 1.219708 1.014329 1.160434 1.349954 1.399990 1.276394 1.355853 1.141698 1.476034 1.236743 1.250165 1.846004 1.446642 1.383710 1.930742 2.153669 1.258995 1.201382 1.368903 1.255014 1.039061 1.054453 1.117143 1.143816 1.163297 1.232673 1.224163 1.133490 1.091453 1.137094 1.017852 1.233751 1.049661 1.174874 1.252147 1.304404 1.359782 1.153156 1.299031 1.254843 1.414701 1.378596 1.444611 1.245242 1.543589 1.435309 1.565393 1.553269 1.594976 1.535678 1.477101 1.544148 1.338269 1.962703 1.708420 2.103936 1.817897 2.395117 1.856469 2.369034 2.243452 1.805209 2.125936 2.253903 2.177110 2.101206 2.265378 2.740319 2.390873 2.042936 2.664281 2.521642 2.577209 2.741601 2.614918 2.442217 3.079032 2.974010 2.937826 2.993012 3.001224 3.156714 3.039006 3.091776 2.914020 2.683621 2.579922 2.671608 2.598655 2.653224 2.634121 2.688350 2.581815 2.603485 2.730863 2.649746 2.726829 2.907698 13.889495 13.836433 13.878120 29.758116 57.407643 57.414244 57.406561 57.406680 57.404622 57.391900 57.389320 57.394339 57.372577 57.381105 495.257326 7.836101014342D+02 PT991.300S 2017-07-10T14:51:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.233114 -0.327560 -0.323392 -0.752507 -0.693137 -0.177979 -0.216819 -0.273233 -0.230553 -0.215855 -0.240962 0.231588 0.202002 0.193030 0.217092 0.264376 0.262705 0.218134 0.206407 0.213846 0.248090 0.256722 0.234562 0.235424 0.234905 0.00000 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-0.00523 -0.00722 -0.00651 0.05329 0.14448 -0.17915 0.14448 -0.12464 0.64444 -0.13299 -0.67707 -0.58966 -0.18416 -0.19436 0.01468 0.13744 0.11622 -0.00249 -0.03981 0.12076 -0.21712 0.09412 -0.24912 0.33077 -0.72818 -1.04966 0.02241 0.22976 0.15093 0.39818 -0.22209 -0.03730 -0.01625 0.06505 -0.10329 0.08892 -0.30666 1.73417 1.98051 0.37615 -0.71897 1.14978 0.29737 0.19042 0.27866 0.06901 0.09087 0.14377 -0.19463 0.05191 -0.08790 0.28567 -0.72735 -0.29792 -1.22725 -0.71234 3.12302 -1.35367 1.20614 0.00254 0.19111 -0.27852 -0.11348 -0.90523 -0.30703 -0.01770 0.10058 -1.09437 -0.09482 0.31194 -0.68375 -0.31605 0.54531 0.16039 -0.39199 -0.20719 1.81972 0.37491 1.66740 0.64272 0.64143 -0.34220 -2.14335 2.39670 -0.17162 -0.45113 -2.30469 0.04306 0.00776 0.00540 -0.07028 -0.09097 0.02283 -0.13409 -0.00760 -0.01313 0.01226 -0.01025 -0.00085 0.01068 -0.04121 -0.01286 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74104 1.22735 0.97791 1.00792 1.07195 0.87110 1.79184 1.80793 1.79545 0.21207 0.20955 0.21197 0.61384 0.81955 0.65392 0.41327 0.83946 0.56656 1.17432 0.81426 0.72697 0.58999 0.89517 0.87013 0.88593 0.11569 0.08521 0.14905 1.17430 0.81432 0.72548 0.59919 0.88548 0.87130 0.89586 0.11828 0.08106 0.15358 1.17440 0.81415 0.71839 0.79166 0.88200 0.90938 0.82408 0.22214 0.18428 0.17022 1.17426 0.81438 0.72509 0.68578 0.91080 0.87809 0.91049 0.21672 0.15466 0.21724 1.17446 0.81404 0.74427 0.60792 0.83196 0.88284 0.84387 0.09668 0.05185 0.10168 1.17441 0.81409 0.75583 0.51834 0.86134 0.90918 0.83497 0.02617 0.21181 0.12018 1.17443 0.81408 0.75662 0.53097 0.87926 0.87548 0.84697 0.09656 0.06273 0.23397 1.17443 0.81416 0.75710 0.51642 0.87100 0.88715 0.84280 0.10940 0.04433 0.20301 1.17443 0.81417 0.75771 0.51148 0.86366 0.90330 0.83310 0.05649 0.17225 0.12222 1.17442 0.81419 0.75629 0.52691 0.88371 0.88437 0.83312 0.17204 0.05684 0.13315 0.51095 0.26722 0.51124 0.28985 0.51386 0.29907 0.51122 0.27528 0.50962 0.24447 0.51180 0.22664 0.51115 0.27219 0.51080 0.28369 0.51057 0.27862 0.51460 0.24159 0.51383 0.23272 0.51563 0.25585 0.51550 0.25516 0.51556 0.25420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.167325 -0.306737 -0.318854 -0.690709 -0.687502 -0.149585 -0.226325 -0.271063 -0.219789 -0.208833 -0.235047 0.221833 0.198903 0.187064 0.213498 0.245911 0.261563 0.216655 0.205507 0.210809 0.243812 0.253456 0.228523 0.229339 0.230245 0.00000 -8.26951026e-03 -2.54322693e-01 -7.05736047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0210 -0.6464 -1.7938 1.9068 -68.6193 -72.6981 -76.2319 3.4503 1.7369 -5.9475 3.8971 -0.1817 -3.7155 3.4503 1.7369 -5.9475 -41.2949 -22.5623 -20.2214 -16.9991 -9.3328 -21.0477 -12.8950 -8.6653 -8.9038 3.7385 -2578.3943 -704.9655 -390.6468 99.4027 48.0193 68.7174 -41.3360 -18.5273 -27.3182 -532.3388 -494.8546 -181.4038 -19.0445 -2.1234 7.4672 0 -786.8937007 3.058E-9 4.709E-5 2.8974338,-0.1350826,-2.7623512,2.5652381,1.2913627,-4.421786 C01 [X(C10H14S1)] -0.0082695 -0.2543227 -0.705736 @ 0.000076504 0.000069548 0.000115705 0.000009461 -0.000003771 0.000081036 0.000010389 -0.000058193 -0.000046479 0.000089420 -0.000026831 -0.000145172 -0.000004439 0.000016980 0.000031068 -0.000226586 -0.000125310 -0.000064660 0.000010594 0.000061478 -0.000045934 0.000066440 0.000010826 0.000025098 0.000026790 -0.000002894 0.000020010 -0.000031710 0.000028793 -0.000061604 0.000023202 0.000003083 0.000021450 0.000010643 -0.000006880 -0.000004841 -0.000010679 0.000018987 -0.000000866 -0.000007243 -0.000009854 0.000016806 -0.000007921 0.000014465 0.000012145 -0.000033807 0.000005003 0.000052908 -0.000004691 -0.000013799 0.000011396 -0.000018256 -0.000008257 -0.000005657 -0.000003370 -0.000003050 0.000015112 -0.000002313 0.000004538 -0.000003220 0.000025122 -0.000012484 0.000016688 -0.000005741 0.000013960 -0.000010520 0.000005595 0.000001720 -0.000006643 -0.000006212 0.000009779 -0.000008994 0.000008808 0.000012159 -0.000014835 152.17199999999997 AuxInfo=1/0/N:5,3,2,11,9,10,7,8,4,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000136905 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:5,3,2,11,9,10,7,8,4,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6222.inp" -scrdir="/scratch/" chk=000136905-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 000136905 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000073 0.097601 0.034340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.134854e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 655.7155744778 146 332 146 45 45 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:5,3,2,11,9,10,7,8,4,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893389 0.000000 3.419816 1.544582 0.000000 1.910815 1.537254 2.584170 0.000000 4.797491 2.568921 1.543749 3.954254 0.000000 1.846446 3.464039 4.345131 2.880508 5.388239 0.000000 2.844743 4.123284 5.310917 3.385350 6.333785 1.416145 0.000000 2.822022 4.091468 4.689784 3.943150 5.440893 1.415493 2.451483 0.000000 4.159948 5.158567 6.363614 4.667933 7.181454 2.449823 1.413287 2.828305 0.000000 4.145510 5.145056 5.867277 5.093533 6.423114 2.450309 2.827867 1.415157 2.446779 0.000000 4.678868 5.604043 6.608602 5.392978 7.226189 2.833253 2.452667 2.453122 1.415484 1.413988 0.000000 3.044454 1.108325 2.185178 2.171808 2.790261 3.004931 3.659069 3.380732 4.474513 4.264184 4.740263 0.000000 3.853333 1.111397 2.178793 2.156517 2.809703 4.332540 4.733118 5.023798 5.686564 5.943482 6.234072 1.777382 0.000000 3.815004 2.177000 1.109581 2.820803 2.183064 5.058250 5.959176 5.574194 7.125018 6.816787 7.504715 3.096285 2.516345 0.000000 2.948647 2.171328 1.107350 2.802538 2.185812 3.959088 5.132026 4.142702 6.194413 5.413470 6.318016 2.545193 3.088027 1.776782 0.000000 2.425854 2.200363 2.796921 1.105188 4.256695 3.802745 4.295839 4.888695 5.638913 6.107911 6.425243 3.103194 2.588738 2.583388 3.058888 0.000000 2.466695 2.200581 3.540777 1.103264 4.763497 2.908846 2.916493 4.138552 4.139943 5.081110 5.083560 2.563553 2.458619 3.795464 3.844250 1.792625 0.000000 5.429732 3.532654 2.202098 4.778299 1.105488 6.172703 7.230153 6.128312 8.105120 7.154273 8.076414 3.812607 3.819878 2.527842 2.538127 4.931503 5.683741 0.000000 5.464526 2.834640 2.200871 4.277039 1.106753 6.009959 6.777674 6.186546 7.594588 7.088168 7.740233 3.138820 2.621787 2.553818 3.112678 4.518066 4.933255 1.787078 0.000000 4.898445 2.838173 2.197309 4.270621 1.106415 5.121898 6.069778 4.935462 6.736861 5.753030 6.601504 2.606374 3.187373 3.108717 2.546443 4.809772 4.979945 1.786942 1.786066 0.000000 2.975706 4.220825 5.502800 3.201365 6.651599 2.179710 1.095843 3.443292 2.180729 3.923321 3.445914 4.002039 4.684221 5.979232 5.441315 3.942143 2.490841 7.567458 6.993030 6.546879 0.000000 2.931778 4.135875 4.360323 4.163243 5.026490 2.174869 3.440546 1.094960 3.923205 2.185772 3.448029 3.508383 5.162484 5.254383 3.627377 5.002558 4.617766 5.552208 5.907876 4.517301 4.343207 0.000000 5.019462 5.894108 7.208905 5.337688 8.025731 3.440677 2.174925 3.924129 1.095846 3.441356 2.181977 5.259905 6.276908 7.917700 7.133362 6.255275 4.629013 8.995570 8.338499 7.607213 2.506350 5.019026 0.000000 4.997559 5.867640 6.411495 5.986425 6.780705 3.440814 3.923680 2.176155 3.441838 1.095829 2.180991 4.933298 6.680563 7.414767 5.892235 6.991639 6.067807 7.418178 7.496668 5.994486 5.019071 2.513345 4.350111 0.000000 5.774428 6.574194 7.587670 6.436634 8.093058 3.928926 3.445358 3.446106 2.182117 2.180861 1.095673 5.654921 7.137606 8.515713 7.321348 7.480887 6.072161 8.946121 8.568964 7.389308 4.351156 4.354696 2.515503 2.514710 0.000000 C10H14S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.17199999999997 AuxInfo=1/0/N:5,3,2,11,9,10,7,8,4,6,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3/rA:25SCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s1;s6;s6;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5560206 0.4954028 0.4449219 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= 4851 NPrTT= 23708 LenC2= 4529 LenP2D= 15101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.13D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -786.650230796613 -786.715724787134 -0.065493990521 -786.886450554762 -0.170725767628 -786.885660593838 0.000789960924 -786.891794307710 -0.006133713872 -786.893501277590 -0.001706969879 -786.893522190394 -0.000020912804 -786.893526152634 -0.000003962240 -786.893720963159 -0.000194810525 -786.893721278156 -0.000000314996 -786.893721178466 0.000000099689 -786.893721445074 -0.000000266607 -786.893721449679 -0.000000004605 -786.893721449786 -0.000000000107 -786.893721449811 -0.000000000025 -786.893721449816 -0.000000000005 -786.893721450 16 7.836099694615e+02 -3.159068952240e+03 9.328496868507e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.13D+02 5.78D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 3.11D+01 1.03D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.55D-01 6.21D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 2.57D-05 5.64D-04. 37 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 6.70D-09 8.30D-06. 4 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 4.71D-13 6.45D-08. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 2.50D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.255 -19.535 113.746 -12.083 -11.085 99.465 238.651 -50.918 210.645 -34.183 -30.362 191.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT848.600S 2017-07-10T14:55:01.000+02:00 -88.07400 -9.93556 -9.92363 -9.91269 -9.91233 -9.91208 -9.91123 -9.91116 -9.89428 -9.88667 -9.87887 -7.67501 -5.69843 -5.69359 -5.68386 -0.78393 -0.73357 -0.69997 -0.67969 -0.66345 -0.61564 -0.56117 -0.54914 -0.52866 -0.50786 -0.46074 -0.41354 -0.40797 -0.40528 -0.39446 -0.37966 -0.37653 -0.36336 -0.35051 -0.33139 -0.32544 -0.30854 -0.30059 -0.29806 -0.28798 -0.28029 -0.26764 -0.23152 -0.23059 -0.18645 -0.04827 -0.04286 0.02191 0.02920 0.08550 0.09268 0.10320 0.11538 0.11885 0.12877 0.13166 0.13358 0.14128 0.14529 0.15813 0.16553 0.17996 0.18153 0.19858 0.20389 0.21633 0.21795 0.22374 0.23778 0.25530 0.26704 0.27186 0.27874 0.28294 0.29965 0.30291 0.30550 0.32488 0.32721 0.33645 0.35110 0.35911 0.36141 0.36647 0.37824 0.39430 0.40943 0.41204 0.41641 0.42297 0.43098 0.44441 0.45120 0.47121 0.47970 0.49012 0.51448 0.54224 0.58183 0.60166 0.61169 0.62028 0.62444 0.66910 0.67838 0.75100 0.75971 0.82372 0.84026 0.89265 0.90459 0.91717 0.94499 0.97899 0.98607 1.00951 1.01868 1.03218 1.06517 1.08897 1.10540 1.12148 1.12880 1.15637 1.16670 1.20776 1.23347 1.24600 1.30460 1.38729 1.47742 5.16261 5.19447 5.23627 7.47270 22.28683 22.48895 22.52529 22.54699 22.59089 22.62987 22.65097 22.65604 22.66788 22.76699 191.72162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C H H H H H H H H H H H H H H 0.167181 -0.306868 -0.318806 -0.690590 -0.687611 -0.149405 -0.226397 -0.271114 -0.219808 -0.208844 -0.235021 0.221866 0.198923 0.187074 0.213509 0.245900 0.261547 0.216671 0.205534 0.210844 0.243827 0.253484 0.228527 0.229345 0.230233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.167181 0.113921 0.081777 -0.183143 -0.054563 -0.149405 0.017430 -0.017630 0.008718 0.020501 -0.004788 0.00000 -6.19084763e-03 3.10216102e-01 6.83047058e-01 1.50254722e+02 -1.95345827e+01 1.13745567e+02 -1.20828039e+01 -1.10852166e+01 9.94654354e+01 -14.4174 0.0021 0.0024 0.0030 1.8955 13.8217 21.4761 25.8038 71.1191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8430 25.4603 71.0455 89.2348 130.1340 191.8525 236.2458 255.2773 280.0773 314.0252 388.5718 403.9292 456.5023 491.4980 591.9472 611.2295 676.3373 695.5159 740.6801 751.7357 798.2889 846.4594 866.1953 915.1263 920.9934 972.8189 985.8988 993.8864 1012.7863 1015.7692 1062.3984 1067.3689 1073.3325 1079.5817 1106.7240 1170.8191 1180.8140 1198.5786 1221.8456 1273.6911 1288.6506 1298.7323 1303.2831 1357.6113 1371.8382 1388.4945 1423.9834 1435.7988 1455.2561 1458.0506 1474.4901 1478.8007 1485.6516 1584.3202 1587.9372 2957.3800 2970.4699 2971.7307 3009.4388 3019.2482 3036.3000 3068.6008 3071.9643 3088.4187 3124.5787 3132.0018 3144.7896 3153.9998 3166.9100 3.8658 3.7823 1.7839 3.1840 3.3547 3.3861 1.1313 2.5865 3.6844 2.9551 7.3335 2.9071 2.7746 3.3545 4.5242 6.3989 6.7015 2.1277 1.1570 1.5184 1.7867 1.2448 1.3436 1.3821 1.4134 1.4051 6.0187 1.3157 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