Gaussian 09 GINC-KIMIK2075 CBGUSER 000262822 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 159.04499999999996 0 1 AuxInfo=1/0/N:8,7,4,5,6,1,2,3/E:(4,5)(6,7)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4915.inp" -scrdir="/scratch/" chk=000262822.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 6 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.7982 1.7983 1.8743 1.8879 1.8903 1.8566 1.5262 1.114 1.1181 1.1121 1.1086 1.1123 1.1081 1.1002 1.104 1.1021 1.0985 1.0986 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 9 1 1 1 3 3 11 2 2 2 3 3 13 3 3 3 15 15 16 4 4 4 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 8 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 110.8636 106.6204 113.0336 107.2728 108.5975 110.2959 115.2077 108.8115 107.1861 109.8988 109.6086 105.6723 109.8863 107.7334 107.83 111.0707 112.5902 107.5479 109.4809 107.6574 107.7468 111.0471 113.1603 107.5455 112.1487 110.7368 111.0904 107.9719 107.4908 107.1931 110.5807 112.1127 112.3561 106.787 107.0204 107.6861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 10 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 65.816 -170.2826 -56.4494 -177.7363 -53.8349 59.9983 -56.3863 67.5151 -178.6517 51.9455 171.0548 -68.2642 -64.099 55.0103 175.6913 176.6988 -64.1919 56.4891 175.5666 -65.6915 55.3688 -65.6145 53.1275 174.1878 52.4903 171.2323 -67.7074 66.9489 -172.366 -53.368 -56.5131 64.172 -176.83 -173.801 -53.1159 65.882 -179.8543 -60.8048 60.6402 56.8188 175.8683 -62.6867 -58.8982 60.1512 -178.4037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 16132 LenC2= 3356 LenP2D= 10659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.15D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00222 0.00423 0.00789 0.01044 0.03819 0.03842 0.04762 0.05057 0.05332 0.05450 0.05610 0.05687 0.05751 0.05923 0.06044 0.06222 0.06272 0.08716 0.09938 0.12566 0.13492 0.14825 0.15046 0.15798 0.15947 0.15988 0.16000 0.16004 0.16070 0.16084 0.16310 0.19608 0.20220 0.20593 0.20870 0.21422 0.22244 0.22370 0.24607 0.26266 0.30219 0.31763 0.32194 0.32364 0.32421 0.32767 0.32918 0.33292 0.33446 0.33747 0.33879 0.33899 0.34341 RFO step: Lambda=-1.17826484D-08. 1 2 3 0.00811275 0.00004086 0.00000000 0.00003155 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.59745 3.59742 3.62689 3.63250 3.63398 3.60783 2.93166 2.09546 2.09271 2.08202 2.08186 2.08224 2.08238 2.08864 2.08692 2.08931 2.08925 2.08915 2.09048 1.92640 1.89604 1.95677 1.86578 1.89230 1.92448 1.98265 1.89147 1.89395 1.92011 1.91211 1.85930 1.91499 1.84025 1.84133 1.95882 1.98313 1.91617 1.92065 1.83846 1.83994 1.95819 1.98125 1.91624 1.94489 1.93125 1.93016 1.89056 1.88275 1.88219 1.93627 1.93949 1.95196 1.87263 1.87446 1.88572 0.96482 3.10443 -1.16635 3.00522 -1.13836 0.87405 -1.14671 0.99290 3.00531 0.91510 2.95492 -1.14121 -1.14397 0.89585 3.08290 3.06463 -1.17872 1.00833 3.09593 -1.14640 1.03870 -1.10841 0.93244 3.11755 0.94515 2.98600 -1.11208 1.09140 -3.08713 -1.00266 -1.03970 1.06496 -3.13376 -3.07683 -0.97217 1.11230 3.11176 -1.08961 1.01936 0.98802 3.06984 -1.10437 -1.05036 1.03146 3.14043 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00007 0.00007 0.00008 -0.00006 -0.00009 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00005 -0.00015 0.00025 -0.00033 -0.00036 0.00047 0.00011 0.00000 -0.00036 0.00047 0.00021 -0.00023 -0.00010 -0.00039 0.00012 -0.00005 0.00018 0.00007 0.00003 -0.00010 0.00004 0.00008 -0.00028 0.00024 0.00002 -0.00010 0.00040 -0.00033 0.00010 0.00003 -0.00010 0.00005 -0.00044 0.00025 0.00006 -0.00006 0.00015 -0.01213 -0.01211 -0.01217 -0.01250 -0.01249 -0.01254 -0.01240 -0.01239 -0.01244 -0.00060 -0.00059 -0.00033 -0.00061 -0.00059 -0.00034 -0.00080 -0.00078 -0.00052 -0.00163 -0.00181 -0.00182 -0.00187 -0.00206 -0.00207 -0.00145 -0.00164 -0.00165 -0.00641 -0.00608 -0.00616 -0.00633 -0.00600 -0.00608 -0.00624 -0.00591 -0.00599 -0.00180 -0.00198 -0.00192 -0.00149 -0.00167 -0.00161 -0.00136 -0.00154 -0.00148 -0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00007 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 0.00007 -0.00002 -0.00002 -0.00005 -0.00003 0.00002 0.00003 -0.00002 0.00005 0.00005 0.00000 0.00005 -0.00004 -0.00005 0.00000 0.00007 -0.00002 0.00000 0.00002 -0.00007 0.00001 0.00003 0.00002 -0.00011 0.00004 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00009 0.00008 0.00014 0.00015 0.00014 0.00020 0.00010 0.00009 0.00015 -0.00004 -0.00004 -0.00011 -0.00002 -0.00002 -0.00010 -0.00003 -0.00003 -0.00010 -0.00001 0.00002 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00005 0.00002 -0.00059 -0.00051 -0.00056 -0.00060 -0.00052 -0.00057 -0.00066 -0.00058 -0.00063 -0.00025 -0.00023 -0.00020 -0.00020 -0.00018 -0.00016 -0.00027 -0.00024 -0.00022 0.00004 -0.00004 0.00011 0.00002 0.00008 0.00001 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00006 -0.00014 0.00020 -0.00031 -0.00029 0.00045 0.00009 -0.00005 -0.00039 0.00049 0.00025 -0.00025 -0.00005 -0.00033 0.00012 0.00001 0.00014 0.00002 0.00004 -0.00002 0.00002 0.00008 -0.00026 0.00017 0.00002 -0.00007 0.00042 -0.00044 0.00014 0.00005 -0.00009 0.00002 -0.00040 0.00023 0.00007 -0.00007 0.00016 -0.01203 -0.01203 -0.01203 -0.01234 -0.01234 -0.01234 -0.01230 -0.01230 -0.01230 -0.00064 -0.00062 -0.00044 -0.00063 -0.00061 -0.00043 -0.00083 -0.00081 -0.00062 -0.00164 -0.00179 -0.00184 -0.00186 -0.00201 -0.00206 -0.00144 -0.00159 -0.00163 -0.00700 -0.00659 -0.00672 -0.00693 -0.00652 -0.00665 -0.00690 -0.00649 -0.00662 -0.00205 -0.00220 -0.00212 -0.00169 -0.00185 -0.00177 -0.00163 -0.00179 -0.00171 3.59749 3.59738 3.62700 3.63252 3.63406 3.60783 2.93159 2.09545 2.09271 2.08201 2.08185 2.08226 2.08236 2.08865 2.08689 2.08933 2.08926 2.08912 2.09055 1.92626 1.89624 1.95646 1.86549 1.89275 1.92457 1.98259 1.89108 1.89444 1.92036 1.91186 1.85925 1.91466 1.84037 1.84134 1.95896 1.98315 1.91620 1.92063 1.83848 1.84002 1.95793 1.98142 1.91626 1.94482 1.93167 1.92972 1.89069 1.88280 1.88211 1.93629 1.93909 1.95218 1.87270 1.87438 1.88588 0.95279 3.09240 -1.17838 2.99287 -1.15070 0.86170 -1.15901 0.98061 2.99301 0.91445 2.95430 -1.14165 -1.14461 0.89524 3.08247 3.06381 -1.17953 1.00770 3.09429 -1.14819 1.03687 -1.11028 0.93043 3.11549 0.94371 2.98441 -1.11371 1.08440 -3.09372 -1.00938 -1.04663 1.05844 -3.14041 -3.08373 -0.97866 1.10568 3.10971 -1.09181 1.01724 0.98633 3.06799 -1.10614 -1.05199 1.02967 3.13872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.033667 0.008112 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.368100e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 6 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.9037 1.9037 1.9193 1.9222 1.923 1.9092 1.5514 1.1089 1.1074 1.1018 1.1017 1.1019 1.1019 1.1053 1.1044 1.1056 1.1056 1.1055 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 8 9 1 1 1 3 3 11 2 2 2 3 3 13 3 3 3 15 15 16 4 4 4 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 8 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 110.3749 108.6351 112.1147 106.9013 108.4206 110.2647 113.5972 108.3731 108.5153 110.0144 109.556 106.5301 109.7211 105.4384 105.5003 112.232 113.6249 109.7884 110.0452 105.3362 105.4208 112.196 113.5174 109.7922 111.4342 110.6526 110.5902 108.3209 107.8736 107.8418 110.9402 111.1246 111.8389 107.2936 107.3984 108.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 9 9 9 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 10 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 55.2802 177.8709 -66.8267 172.1862 -65.2231 50.0793 -65.7016 56.8891 172.1915 52.4312 169.3046 -65.3867 -65.5448 51.3286 176.6373 175.5906 -67.5359 57.7728 177.3836 -65.6841 59.5132 -63.5074 53.425 178.6223 54.153 171.0853 -63.7174 62.5325 -176.8795 -57.4482 -59.5705 61.0175 -179.5512 -176.2891 -55.7011 63.7301 178.2907 -62.4299 58.4051 56.6096 175.889 -63.276 -60.1811 59.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.04499999999996 AuxInfo=1/0/N:8,7,4,5,6,1,2,3/E:(4,5)(6,7)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.406182 0.000000 3.017853 3.012387 0.000000 3.508040 4.618273 1.874272 0.000000 1.798195 3.592602 1.887949 3.098016 0.000000 3.580530 1.798263 1.890347 3.018796 3.042552 0.000000 4.632048 3.483339 1.856628 3.111764 3.040918 3.074942 0.000000 4.153918 5.861849 2.877250 1.526155 3.638896 4.424946 3.575047 0.000000 4.470670 4.795869 2.469920 1.114022 4.041740 3.136052 3.378530 2.174289 0.000000 3.028663 4.854673 2.449788 1.118101 3.232274 3.166069 4.037428 2.173617 1.778806 0.000000 2.385083 3.163422 2.512161 4.058199 1.112141 3.210011 3.298062 4.684031 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0.00445 -0.00381 0.01006 -0.00091 0.00764 0.02405 0.01667 0.04831 0.01761 -0.05714 -0.05248 -0.00174 -0.00172 -0.01121 -0.07984 0.06382 0.09104 0.04469 0.06224 -0.02717 0.01786 -0.09417 0.02646 0.01006 0.01168 -0.00386 -0.02606 0.01328 0.00214 -0.04744 -0.03454 0.02826 0.04606 -0.04029 -0.07352 -0.07930 0.06370 0.04932 0.03072 0.00302 -0.05624 -0.03475 0.00072 -0.06967 0.01419 -0.06079 0.26744 0.11117 0.00159 0.08881 0.42954 0.67580 -0.01496 0.66556 -0.28427 0.01564 0.04462 0.31793 0.61573 -0.52481 0.06209 0.50771 0.01387 0.02987 0.03108 0.03261 0.00240 0.00126 0.00367 0.00110 -0.00280 -0.00130 -0.00492 0.01156 0.02025 -0.00329 -0.00974 -0.00170 -0.00403 0.00551 -0.00083 0.00228 0.00002 0.00001 0.00001 0.00065 -0.00020 0.00385 0.00028 0.00001 0.00052 0.00030 0.00019 0.00004 -0.00028 0.00012 -0.00004 0.00029 0.00044 0.00093 0.00186 -0.00020 -0.00239 0.00315 0.00886 -0.00412 -0.00925 -0.00123 -0.02562 0.01078 0.00245 0.04977 -0.06986 0.00144 0.00034 -0.00075 -0.01044 -0.02616 -0.08266 0.10920 0.09660 -0.08870 0.06764 -0.00170 0.01047 -0.02095 0.00486 -0.02657 0.01793 0.23879 0.29611 0.19428 0.39186 0.78991 -0.06227 0.33327 0.26008 -0.41319 -0.76840 -0.12107 -0.60152 -0.56488 -0.94456 0.13199 1.07865 1.06075 0.39229 0.14780 -0.03101 -0.66471 0.03841 -0.20044 0.29249 -0.05001 -0.25866 -0.20841 0.37558 -0.12216 -0.25305 0.43705 0.51114 0.01786 -0.95275 -0.03079 -0.08924 0.12443 0.17115 -0.13711 0.01743 -0.15051 -0.11904 -0.44228 0.28147 0.06587 -1.38422 0.02581 0.45723 0.16326 -0.79645 -1.07341 0.18643 -1.12135 0.63553 -0.35227 0.31304 -0.61405 -0.90936 1.15625 0.34299 -0.26633 -0.09205 -0.09654 0.01275 -0.01244 -0.00115 0.01669 -0.03163 -0.01844 -0.00642 0.02791 -0.01597 -0.04413 -0.10550 0.01316 0.08124 0.01613 0.10487 -0.00167 -0.00309 -0.00837 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74381 1.22406 0.97372 1.01222 1.07891 0.92773 1.80301 1.79060 1.79480 0.22773 0.22855 0.22804 0.92215 0.76589 0.82145 0.97606 0.72622 0.79031 0.74381 1.22407 0.97371 1.01219 1.07864 0.92762 1.78836 1.80313 1.79697 0.22868 0.22772 0.22793 0.73801 0.92373 0.84829 0.67531 0.97849 0.84041 0.74954 1.22055 0.89629 1.08469 0.80148 0.24269 1.97542 1.97528 1.97630 0.00997 0.01016 0.00943 0.44381 0.43790 0.45445 0.11986 0.11888 0.14299 1.17418 0.81437 0.69841 0.77284 0.89814 0.90771 0.91063 0.12346 0.20718 0.21608 1.17426 0.81422 0.70497 0.91329 0.95620 0.84277 0.87944 0.29964 0.15693 0.17879 1.17427 0.81421 0.70545 0.91154 0.80727 0.95668 0.91278 0.13048 0.29480 0.20549 1.17410 0.81442 0.70278 0.83331 0.91878 0.93305 0.93024 0.23154 0.24906 0.25026 1.17422 0.81437 0.72310 0.68172 0.87611 0.92577 0.91312 0.14492 0.22225 0.20901 0.50467 0.26952 0.50112 0.25715 0.50015 0.20685 0.50342 0.21884 0.50021 0.21050 0.50369 0.21947 0.50370 0.25518 0.50024 0.23979 0.50237 0.25606 0.51405 0.25718 0.51369 0.26125 0.51444 0.26585 1.9704 1.7503 -0.2100 2.6439 -77.7699 -76.4009 -67.6248 1.5905 -0.4442 1.6252 -3.8381 -2.4690 6.3071 1.5905 -0.4442 1.6252 61.3666 38.8757 1.5698 13.5535 2.9362 -2.8884 11.4815 5.0220 4.3280 -0.2045 -1400.3891 -940.3219 -349.1252 51.1195 19.6235 42.7077 9.0609 -6.2883 14.8204 -378.7783 -272.4947 -203.9163 2.4964 -2.1842 12.1881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.04499999999996 AuxInfo=1/0/N:8,7,4,5,6,1,2,3/E:(4,5)(6,7)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.557088 0.000000 3.128680 3.135528 0.000000 3.601107 4.813747 1.919268 0.000000 1.903687 3.670239 1.922235 3.153967 0.000000 3.691099 1.903674 1.923017 3.120944 3.089061 0.000000 4.795914 3.623705 1.909181 3.176075 3.107935 3.144232 0.000000 4.050364 6.032045 2.911036 1.551366 3.556839 4.519620 3.701528 0.000000 4.627641 5.069214 2.500965 1.108871 4.095918 3.336736 3.335804 2.194055 0.000000 3.226157 5.012940 2.501968 1.107414 3.391935 3.208250 4.104806 2.187059 1.776156 0.000000 2.440198 3.207770 2.551758 4.114262 1.101760 3.237256 3.401025 4.620861 4.961575 4.341388 0.000000 2.441036 4.648945 2.570209 3.454826 1.101672 4.081031 3.339607 3.359923 4.438849 3.825334 1.802608 0.000000 3.248122 2.438783 2.552073 3.396754 3.253678 1.101874 4.106348 4.798461 3.749199 3.113531 3.422247 4.306737 0.000000 4.677064 2.440055 2.569710 3.364591 4.081032 1.101946 3.430816 4.852836 3.208855 3.500056 4.287363 4.999252 1.802969 0.000000 5.059326 4.618964 2.531560 3.427450 3.318604 4.110014 1.105259 3.462910 3.682417 4.440482 3.722931 3.174643 4.981196 4.454920 0.000000 5.102677 3.171164 2.520286 4.126328 3.318576 3.318271 1.104352 4.710408 4.332438 4.948794 3.242213 3.629243 4.303203 3.684133 1.791243 0.000000 5.614443 3.989089 2.520324 3.372835 4.075986 3.385032 1.105617 4.015583 3.156687 4.337612 4.407393 4.361649 4.420098 3.306548 1.787202 1.786107 0.000000 4.799471 6.960363 3.893595 2.203414 4.583752 5.319825 4.685000 1.105586 2.525458 2.540246 5.665865 4.384499 5.507644 5.526499 4.439034 5.732715 4.842058 0.000000 3.426531 6.175351 3.140997 2.205709 3.133904 4.799205 4.102592 1.105528 3.117383 2.536079 4.219755 2.740924 4.940097 5.343361 3.786486 4.977058 4.657224 1.780783 0.000000 4.759753 6.203674 3.116839 2.215248 3.850593 4.882272 3.284462 1.106236 2.581586 3.119614 4.818832 3.498898 5.368116 5.161106 2.790561 4.316039 3.547066 1.782552 1.789851 0.000000 1.2149399 0.7949571 0.5766302 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 16132 LenC2= 3343 LenP2D= 10542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.71D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1406.48388550288 -1406.55464555957 -0.070760056691 -1406.73138539381 -0.176739834235 -1406.73476170922 -0.003376315413 -1406.73666981865 -0.001908109426 -1406.73673757654 -0.000067757890 -1406.73674563693 -0.000008060392 -1406.73685986700 -0.000114230075 -1406.73686006004 -0.000000193032 -1406.73686005474 0.000000005293 -1406.73686011346 -0.000000058714 -1406.73686011473 -0.000000001274 -1406.73686011480 -0.000000000071 -1406.73686011482 -0.000000000018 -1406.73686011 14 1.402606758327e+03 -4.610896333943e+03 1.162949285514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75223963e-01 6.88633888e-01 -8.26379873e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 14 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003079878 -0.030472896 0.020762823 -0.034256477 0.001662261 -0.017123735 0.001262712 0.000349902 0.004786561 0.001289864 -0.003535629 0.017275751 -0.006135566 0.014493175 -0.030560778 0.017609458 -0.004609527 0.027418836 -0.003026324 0.012544538 -0.009744168 0.008358735 -0.000308372 -0.001350928 -0.000071817 -0.002008253 -0.001838087 0.000946992 0.004778699 -0.002464529 0.004686992 0.000831626 0.002657789 -0.002138467 0.000833036 0.002581399 0.000607651 0.004394774 -0.003179562 0.001161406 -0.001971595 -0.002648876 0.002233713 -0.000047762 -0.002433110 -0.000209136 0.000225361 -0.000931206 0.000383397 0.002390587 0.000802619 0.004551494 0.000086827 0.002332424 -0.000119352 -0.004018078 -0.002919973 -0.000215151 0.004381324 -0.003423249 0.034256477 0.009995899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1406.74716429956 -1406.74724689276 -0.000082593208 -1406.74719103614 0.000055856628 -1406.74719116572 -0.000000129581 -1406.74719128849 -0.000000122771 -1406.74719139758 -0.000000109096 -1406.74719140084 -0.000000003257 -1406.74719140093 -0.000000000087 -1406.74719140095 -0.000000000020 -1406.74719140093 0.000000000014 -1406.74719140 10 1.402083424950e+03 -4.578534154057e+03 1.147089753378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 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 -100.689022 -100.688571 -65.456247 -9.939725 -9.939487 -9.895878 -9.893603 -9.885026 -9.167355 -9.166919 -6.993211 -6.992802 -6.979530 -6.979270 -6.979102 -6.978796 -5.078089 -3.488973 -3.488403 -3.487752 -0.762742 -0.756340 -0.689050 -0.640813 -0.609346 -0.601412 -0.558355 -0.444821 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15.957803 15.955979 21.398762 21.398748 20.480202 20.480167 20.497753 20.498225 20.497715 20.498244 13.055258 12.092039 12.092188 12.092415 2.538309 2.704466 1.372679 1.489716 1.818151 1.881619 1.369843 1.380417 0.980645 0.952765 0.952406 1.252416 1.275245 1.608868 1.501680 1.078460 1.211736 1.415992 1.297523 1.492003 1.464397 2.294562 2.323673 2.141999 2.184561 2.321419 2.300022 1.155240 1.129093 1.351938 1.355221 1.293780 1.382419 0.970409 1.125654 1.246826 1.072588 1.259605 1.185888 1.144617 1.119987 1.251866 1.235462 1.291363 1.272293 1.324358 1.277601 1.567094 1.328254 1.743313 1.407875 1.607048 1.528431 1.533810 1.854508 1.799592 1.720264 1.909052 2.074431 2.149424 2.163662 2.536343 2.204243 3.196006 3.182492 3.208982 3.203428 3.228384 3.180941 3.220646 3.035384 2.898754 3.132736 2.865614 3.101803 3.136315 2.870555 2.907561 2.786931 2.790998 2.596173 2.709492 2.659870 2.671698 2.669487 2.662005 2.624282 2.615459 9.693353 9.710730 9.735085 22.149036 16.519596 16.521980 16.560573 16.548363 16.511901 16.598904 34.752685 34.740982 57.400582 57.394625 57.399562 57.393853 57.379521 369.863498 561.697278 561.729547 1.402083424950D+03 PT996.100S Wed Mar 7 04:26:48 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Si C C C C C H H H H H H H H H H H H -0.035266 -0.037079 1.330341 -0.722998 -0.920497 -0.912961 -1.037547 -0.684601 0.225811 0.241729 0.292992 0.277734 0.289290 0.276848 0.241129 0.259970 0.241564 0.228771 0.225058 0.219712 0.00000 -9.89588 -9.89360 -9.88503 -9.16736 -9.16692 -6.99321 -6.99280 -6.97953 -6.97927 -6.97910 -6.97880 -5.07809 -3.48897 -3.48840 -3.48775 -0.76274 -0.75634 -0.68905 -0.64081 -0.60935 -0.60141 -0.55836 -0.44482 -0.41109 -0.40700 -0.39607 -0.37519 -0.37147 -0.36303 -0.36075 -0.35521 -0.33517 -0.31867 -0.31228 -0.29576 -0.26735 -0.25431 -0.25081 -0.24307 -0.23959 -0.04448 -0.03840 0.04237 0.04901 0.05438 0.09479 0.10888 0.11905 0.12105 0.13616 0.14644 0.14847 0.16108 0.16491 0.18063 0.18767 0.18960 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0.00407 -0.00577 0.01178 0.00266 -0.00519 -0.02547 0.04085 -0.01961 0.03259 -0.05471 -0.05194 -0.01261 0.01030 -0.00985 0.11466 0.05984 0.03991 -0.05664 0.07711 0.00715 -0.01864 -0.05350 0.06357 0.02418 0.00692 -0.00961 0.03711 0.00875 0.02355 -0.04093 0.01508 0.03538 0.06348 -0.02365 -0.07390 -0.04022 0.09885 -0.05633 0.01196 0.02481 -0.06832 -0.03097 0.02844 -0.06981 0.08548 -0.07871 0.31803 -0.11903 -0.00675 -0.16942 0.57984 0.51510 -0.17122 0.54851 -0.15571 -0.18434 -0.10242 0.48287 0.57455 -0.49331 0.34571 0.41072 0.01020 0.02763 0.04124 0.03448 -0.00336 0.00244 0.00309 -0.00277 0.00045 -0.00243 -0.00520 0.00980 0.01617 -0.00732 -0.01350 -0.00295 -0.00294 0.00578 -0.00085 0.00193 0.00002 0.00001 0.00001 -0.00014 0.00038 0.00375 0.00025 -0.00023 0.00064 0.00023 0.00022 0.00005 -0.00013 0.00044 -0.00006 0.00029 0.00038 0.00038 0.00219 -0.00036 -0.00184 0.00253 0.00961 -0.00342 -0.00930 -0.00179 -0.02718 0.01504 0.00758 0.05135 -0.06958 -0.01448 -0.01144 -0.00225 0.00742 -0.03407 -0.09928 0.12788 0.09164 -0.05414 0.06695 0.01086 0.02333 -0.00785 0.00363 0.02148 0.00219 0.19845 0.33109 0.20040 0.21379 -0.65040 0.39714 0.31127 0.40502 -0.82247 -0.33106 -0.13250 -0.50146 -0.46325 1.72571 0.12370 0.40208 -0.53230 0.32819 0.06378 -0.42728 -0.28973 0.27782 -0.09998 0.14801 -0.04579 0.33712 -0.14850 -0.25391 -0.19296 0.24419 0.43519 0.41954 0.11764 -0.89368 0.25809 0.03433 -0.16449 0.10285 -0.11256 -0.02758 -0.13731 -0.13915 -0.47011 0.06321 0.60878 -1.25208 -0.14616 0.40320 0.65034 -0.80370 -0.78404 0.36104 -0.81569 0.15707 0.80060 -0.00962 -0.79909 -0.93825 1.19905 -0.30049 -0.06468 -0.05970 -0.12995 -0.01962 -0.01172 0.01461 -0.03622 0.01131 0.04678 0.00320 -0.00506 -0.02211 -0.04786 -0.08289 0.03135 0.09871 0.01665 0.09791 -0.00134 -0.00435 -0.00898 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74383 1.22404 0.97400 1.01244 1.07943 0.93400 1.80270 1.78949 1.79500 0.22808 0.22908 0.22845 0.91440 0.74608 0.81887 0.99100 0.74738 0.82954 0.74383 1.22404 0.97400 1.01243 1.07960 0.93355 1.78750 1.80309 1.79660 0.22921 0.22803 0.22834 0.72112 0.91974 0.83896 0.70652 0.99662 0.86300 0.74955 1.22055 0.89644 1.08482 0.80494 0.28197 1.97452 1.97425 1.97529 0.01040 0.01065 0.00993 0.43794 0.43068 0.44612 0.11390 0.12189 0.15133 1.17422 0.81439 0.69986 0.77867 0.87878 0.91121 0.90359 0.14134 0.20224 0.21270 1.17441 0.81418 0.71137 0.91768 0.95713 0.79876 0.85804 0.27652 0.17329 0.19741 1.17441 0.81418 0.71139 0.91544 0.76801 0.96074 0.88480 0.15637 0.26826 0.21305 1.17415 0.81445 0.70264 0.83521 0.91672 0.91841 0.91975 0.22808 0.25293 0.24903 1.17426 0.81440 0.72244 0.69163 0.86862 0.92289 0.90436 0.14971 0.22132 0.20415 0.50669 0.26775 0.50542 0.25005 0.50362 0.20039 0.50572 0.21759 0.50359 0.20496 0.50558 0.22076 0.50231 0.26073 0.50059 0.24030 0.50153 0.25804 0.51081 0.26149 0.51050 0.25818 0.51118 0.27543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Si C C C C C H H H H H H H H H H H H -0.087810 -0.086198 1.304832 -0.717014 -0.878791 -0.866646 -1.011387 -0.673779 0.225563 0.244533 0.295988 0.276691 0.291445 0.273664 0.236958 0.259118 0.240429 0.227696 0.231318 0.213391 0.00000 8.51116864e-01 8.38007232e-01 -4.53464041e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1633 2.1300 -0.1153 3.0381 -78.6107 -76.9981 -67.2998 1.7396 -0.6629 1.6379 -4.3078 -2.6952 7.0030 1.7396 -0.6629 1.6379 67.5078 45.3625 2.2358 12.6641 5.0109 -2.1067 11.3887 6.5224 4.8828 -0.7592 -1498.4652 -979.2434 -347.9475 63.3255 17.8453 53.6136 12.2923 -10.2460 16.7178 -399.8931 -286.4230 -209.6306 4.0348 -3.4913 15.8907 0 -1406.7471914 3.694E-9 9.453E-6 -3.2027653,-2.0038179,5.2065832,1.2933723,-0.4928587,1.2177493 C01 [X(C5H12Cl2Si1)] 0.8511169 0.8380072 -0.0453464 @ 0.000005849 0.000006624 0.000017319 0.000002545 -0.000001909 0.000016251 0.000002265 0.000004215 -0.000004044 0.000016109 0.000006662 -0.000010333 -0.000010223 -0.000024900 0.000016657 -0.000009714 0.000009143 0.000013224 -0.000008215 -0.000005952 -0.000014377 -0.000002207 0.000005804 -0.000009029 0.000003657 0.000006828 -0.000010583 0.000010926 0.000009226 -0.000002233 -0.000004091 -0.000005785 0.000014564 -0.000006288 -0.000008467 0.000008248 0.000009908 0.000008629 0.000012189 0.000008737 0.000009767 0.000000623 -0.000003034 -0.000001374 -0.000002760 -0.000002298 -0.000011907 -0.000011323 -0.000014955 -0.000006193 -0.000001392 0.000004492 0.000005937 -0.000013118 -0.000000513 -0.000006072 -0.000001876 -0.000002948 -0.000000278 -0.000018008 159.04499999999996 AuxInfo=1/0/N:8,7,4,5,6,1,2,3/E:(4,5)(6,7)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000262822 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H12Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.04499999999996 0 1 AuxInfo=1/0/N:8,7,4,5,6,1,2,3/E:(4,5)(6,7)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5637.inp" -scrdir="/scratch/" chk=000262822-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 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 (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| 0.000300 0.000054 0.054646 0.017916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.845409e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.6137807208 128 276 128 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.04499999999996 AuxInfo=1/0/N:8,7,4,5,6,1,2,3/E:(4,5)(6,7)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.557088 0.000000 3.128681 3.135527 0.000000 3.601107 4.813746 1.919268 0.000000 1.903687 3.670239 1.922236 3.153966 0.000000 3.691099 1.903674 1.923017 3.120943 3.089061 0.000000 4.795914 3.623705 1.909180 3.176074 3.107935 3.144232 0.000000 4.050365 6.032044 2.911036 1.551366 3.556839 4.519620 3.701528 0.000000 4.627641 5.069214 2.500966 1.108871 4.095918 3.336736 3.335804 2.194054 0.000000 3.226158 5.012940 2.501969 1.107414 3.391935 3.208250 4.104805 2.187059 1.776155 0.000000 2.440198 3.207770 2.551758 4.114262 1.101759 3.237256 3.401025 4.620860 4.961575 4.341387 0.000000 2.441037 4.648946 2.570209 3.454826 1.101672 4.081031 3.339607 3.359923 4.438849 3.825333 1.802608 0.000000 3.248122 2.438783 2.552073 3.396753 3.253678 1.101874 4.106348 4.798461 3.749199 3.113531 3.422247 4.306737 0.000000 4.677065 2.440055 2.569710 3.364591 4.081032 1.101946 3.430815 4.852836 3.208855 3.500057 4.287363 4.999253 1.802969 0.000000 5.059327 4.618965 2.531560 3.427450 3.318605 4.110015 1.105260 3.462910 3.682418 4.440482 3.722932 3.174643 4.981197 4.454921 0.000000 5.102677 3.171164 2.520285 4.126328 3.318576 3.318272 1.104352 4.710408 4.332439 4.948793 3.242213 3.629243 4.303203 3.684133 1.791243 0.000000 5.614443 3.989089 2.520323 3.372834 4.075986 3.385032 1.105616 4.015582 3.156687 4.337612 4.407393 4.361649 4.420098 3.306549 1.787202 1.786107 0.000000 4.799471 6.960363 3.893595 2.203414 4.583752 5.319825 4.685000 1.105586 2.525458 2.540245 5.665864 4.384499 5.507644 5.526499 4.439034 5.732714 4.842057 0.000000 3.426531 6.175350 3.140998 2.205708 3.133904 4.799205 4.102591 1.105528 3.117383 2.536078 4.219754 2.740923 4.940096 5.343361 3.786486 4.977058 4.657223 1.780784 0.000000 4.759754 6.203673 3.116839 2.215248 3.850593 4.882272 3.284461 1.106236 2.581586 3.119614 4.818831 3.498898 5.368116 5.161106 2.790561 4.316039 3.547066 1.782552 1.789851 0.000000 C5H12Cl2Si 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 0 159.04499999999996 AuxInfo=1/0/N:8,7,4,5,6,1,2,3/E:(4,5)(6,7)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.2149397 0.7949573 0.5766301 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= 3570 NPrTT= 16132 LenC2= 3343 LenP2D= 10542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.71D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1406.50250092332 -1406.56486831206 -0.062367388738 -1406.73938398512 -0.174515673057 -1406.74289630602 -0.003512320900 -1406.74687145977 -0.003975153753 -1406.74699085996 -0.000119400189 -1406.74700362497 -0.000012765012 -1406.74721142703 -0.000207802059 -1406.74721176957 -0.000000342539 -1406.74721178147 -0.000000011899 -1406.74721188687 -0.000000105402 -1406.74721188970 -0.000000002831 -1406.74721189004 -0.000000000337 -1406.74721189005 -0.000000000008 -1406.74721189005 -0.000000000009 -1406.74721189 15 1.402083280583e+03 -4.578533664132e+03 1.147089390938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164163. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.93D-15 1.59D-09 XBig12= 1.11D+02 2.70D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.93D-15 1.59D-09 XBig12= 9.56D+00 6.25D-01. 60 vectors produced by pass 2 Test12= 5.93D-15 1.59D-09 XBig12= 1.58D-01 5.13D-02. 60 vectors produced by pass 3 Test12= 5.93D-15 1.59D-09 XBig12= 7.52D-05 9.27D-04. 28 vectors produced by pass 4 Test12= 5.93D-15 1.59D-09 XBig12= 4.30D-09 8.71D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.59D-09 XBig12= 2.70D-13 8.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 271 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.542 -0.386 94.580 -7.765 -4.967 83.333 160.417 2.511 150.810 -22.024 -12.143 140.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT453S Wed Mar 7 04:28:48 2018 -100.68905 -100.68857 -65.45625 -9.93972 -9.93950 -9.89588 -9.89360 -9.88502 -9.16738 -9.16692 -6.99324 -6.99280 -6.97955 -6.97930 -6.97910 -6.97880 -5.07809 -3.48898 -3.48840 -3.48775 -0.76275 -0.75634 -0.68905 -0.64081 -0.60935 -0.60142 -0.55835 -0.44482 -0.41109 -0.40700 -0.39607 -0.37519 -0.37147 -0.36303 -0.36076 -0.35521 -0.33517 -0.31868 -0.31228 -0.29576 -0.26735 -0.25432 -0.25082 -0.24308 -0.23959 -0.04449 -0.03841 0.04239 0.04902 0.05437 0.09479 0.10888 0.11905 0.12105 0.13616 0.14644 0.14847 0.16108 0.16490 0.18063 0.18767 0.18959 0.19375 0.19808 0.23259 0.24673 0.24886 0.25439 0.25897 0.27421 0.29203 0.31237 0.34088 0.36639 0.37730 0.41119 0.43797 0.44339 0.47368 0.49307 0.51420 0.53151 0.55164 0.61398 0.62747 0.68544 0.71188 0.73941 0.76159 0.82054 0.83805 0.88496 0.90239 0.90748 0.93423 0.97344 1.02294 1.03232 1.06443 1.08212 1.09308 1.11154 1.12336 1.12969 1.15483 1.16753 1.19826 1.28913 4.98599 5.03248 5.06197 5.59436 5.89144 5.90721 5.91054 5.91259 5.92843 5.93726 8.64821 8.68370 22.53790 22.54140 22.55512 22.59188 22.63836 142.95879 217.52058 217.55068 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 Cl Cl Si C C C C C H H H H H H H H H H H H -0.087773 -0.086198 1.305100 -0.717180 -0.878955 -0.866575 -1.011431 -0.673742 0.225577 0.244534 0.296028 0.276712 0.291431 0.273644 0.236936 0.259113 0.240411 0.227690 0.231311 0.213366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Si C C C C C -0.087773 -0.086198 1.305100 -0.247069 -0.306215 -0.301501 -0.274971 -0.001374 0.00000 6.24038321e-01 -1.01943355e+00 1.29708589e-02 1.05541553e+02 -3.85800101e-01 9.45799732e+01 -7.76454291e+00 -4.96696397e+00 8.33333289e+01 -12.4339 -4.5267 -0.0023 -0.0016 0.0019 14.3546 42.8946 50.4330 82.7732 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 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 42.8570 50.3917 82.6133 85.4584 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