Gaussian 09 GINC-KIMIK2028 CBGUSER 000082765 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.04499999999996 0 1 AuxInfo=1/0/N:6,7,5,8,4,2,1,3/E:(1,2)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30479.inp" -scrdir="/scratch/" chk=000082765.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 000082765 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 3 8 4 6 7 5 9 10 8 11 12 13 14 15 16 17 18 19 20 2.0576 1.7786 1.8589 1.859 1.8589 1.5329 1.0969 1.0969 1.524 1.0978 1.0978 1.0945 1.0942 1.0943 1.0944 1.0944 1.0943 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 6 3 3 3 5 5 9 4 4 4 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 5 5 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 4 6 7 6 7 7 5 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 19 20 19 20 20 107.9012 107.9096 107.8963 110.9985 110.9956 110.9863 115.3894 108.7691 108.3317 108.9435 108.7023 106.3293 111.0205 109.946 110.0017 109.6341 109.2979 106.8468 111.0485 111.0397 111.0852 107.7335 107.918 107.8657 111.078 111.0957 110.9515 107.9286 107.7958 107.8435 110.4308 107.6137 107.6974 111.1901 111.1534 108.6171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 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 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 5 9 10 5 9 10 5 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 11 12 8 11 12 8 11 12 2 19 20 2 19 20 2 19 20 175.5752 -61.686 53.4912 57.5323 -179.7289 -64.5517 -66.3996 56.3391 171.5164 58.0876 177.9361 -62.0241 176.1253 -64.0261 56.0137 -59.9374 59.9112 179.9509 -59.1559 60.996 -179.044 -177.1839 -57.032 62.928 58.8772 179.0291 -61.0109 -178.0344 60.4727 -56.9271 59.3196 -62.1732 -179.573 -56.1492 -177.642 64.9582 179.428 60.0388 -61.1016 -58.8966 -178.2857 60.5738 57.9075 -61.4816 177.3779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3277 LenP2D= 10348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.92D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00307 0.00450 0.01305 0.01312 0.02033 0.03776 0.03844 0.04805 0.04932 0.05343 0.05678 0.06051 0.06155 0.06162 0.06224 0.07708 0.07935 0.08308 0.08950 0.11942 0.12356 0.13503 0.14856 0.15992 0.16000 0.16001 0.16004 0.16008 0.16601 0.17961 0.19186 0.19279 0.21526 0.21973 0.22037 0.22201 0.23256 0.24710 0.28697 0.31031 0.31732 0.33935 0.33985 0.34030 0.34132 0.34307 0.34310 0.34315 0.34317 0.34329 0.34338 0.34407 0.37567 RFO step: Lambda=-3.56931206D-08. 1 2 3 0.00189805 0.00000166 0.00000000 0.00000137 0.00000015 0.00000015 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 4.21721 3.58253 3.61694 3.58883 3.58881 2.93933 2.09411 2.09401 2.89264 2.09140 2.09124 2.08633 2.09054 2.08627 2.08637 2.08628 2.09065 2.08048 2.08044 1.83642 1.85283 1.85250 1.96659 1.96746 1.97447 1.97376 1.88789 1.88724 1.92708 1.92668 1.85685 1.92745 1.93191 1.93090 1.90117 1.90152 1.86959 1.92866 1.93723 1.93525 1.88610 1.88317 1.89169 1.92924 1.93448 1.93796 1.88308 1.88596 1.89134 1.92857 1.83765 1.83770 1.96240 1.96250 1.92685 3.11960 -1.02360 0.98059 1.10845 -3.03475 -1.03056 -1.15239 0.98760 2.99179 1.02335 3.11560 -1.06394 3.02460 -1.16634 0.93732 -1.00135 1.09089 -3.08864 -1.04054 1.04652 -3.13347 -3.04204 -0.95498 1.14822 0.98436 3.07142 -1.10857 3.13971 1.03283 -1.03683 1.02169 -1.08519 3.12834 -1.02659 -3.13346 1.08006 3.14105 1.09341 -1.09439 -1.01701 -3.06464 1.03074 1.01694 -1.03069 3.06469 -0.00002 0.00006 -0.00004 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00023 -0.00028 -0.00017 -0.00018 0.00016 -0.00007 -0.00002 -0.00017 -0.00003 -0.00001 -0.00005 0.00004 -0.00004 -0.00004 -0.00004 0.00003 -0.00004 -0.00003 0.00004 0.00026 0.00033 -0.00012 -0.00011 -0.00032 -0.00019 0.00023 0.00016 -0.00004 -0.00019 0.00006 0.00016 -0.00002 -0.00006 -0.00007 -0.00003 0.00002 0.00028 -0.00033 0.00019 -0.00009 0.00006 -0.00011 0.00017 0.00031 -0.00036 0.00006 -0.00010 -0.00008 -0.00021 -0.00013 -0.00013 0.00019 0.00017 0.00007 0.00242 0.00240 0.00268 0.00214 0.00212 0.00240 0.00278 0.00277 0.00304 0.00098 0.00083 0.00060 0.00112 0.00097 0.00074 0.00059 0.00044 0.00021 -0.00023 0.00015 0.00001 -0.00042 -0.00004 -0.00018 0.00012 0.00050 0.00036 0.00034 0.00033 0.00036 0.00020 0.00020 0.00023 0.00027 0.00026 0.00029 -0.00029 -0.00011 -0.00049 -0.00026 -0.00007 -0.00045 -0.00029 -0.00011 -0.00049 -0.00008 0.00014 0.00004 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00006 0.00004 0.00002 -0.00012 0.00001 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00006 -0.00011 0.00002 0.00011 0.00004 0.00002 -0.00005 0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00012 0.00007 0.00008 0.00007 0.00002 0.00003 0.00019 0.00014 0.00015 0.00028 0.00024 0.00027 0.00028 0.00025 0.00028 0.00024 0.00020 0.00024 0.00011 0.00014 0.00015 0.00010 0.00012 0.00013 0.00013 0.00016 0.00017 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00005 0.00020 0.00018 0.00016 0.00009 0.00007 0.00005 0.00019 0.00017 0.00015 -0.00012 0.00038 -0.00024 -0.00015 -0.00015 0.00015 -0.00005 -0.00002 -0.00013 -0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00030 0.00039 -0.00008 -0.00009 -0.00043 -0.00018 0.00025 0.00018 -0.00009 -0.00018 0.00006 0.00010 -0.00013 -0.00004 0.00004 0.00001 0.00003 0.00023 -0.00032 0.00025 -0.00010 0.00006 -0.00012 0.00016 0.00036 -0.00037 0.00006 -0.00012 -0.00010 -0.00018 -0.00014 -0.00018 0.00021 0.00017 0.00007 0.00254 0.00247 0.00276 0.00221 0.00215 0.00243 0.00297 0.00291 0.00319 0.00126 0.00107 0.00087 0.00141 0.00122 0.00102 0.00083 0.00064 0.00044 -0.00012 0.00029 0.00016 -0.00033 0.00008 -0.00005 0.00025 0.00066 0.00053 0.00032 0.00030 0.00037 0.00020 0.00017 0.00024 0.00029 0.00027 0.00034 -0.00009 0.00007 -0.00033 -0.00017 -0.00001 -0.00040 -0.00011 0.00005 -0.00034 4.21709 3.58291 3.61670 3.58869 3.58866 2.93948 2.09405 2.09398 2.89251 2.09137 2.09124 2.08630 2.09058 2.08624 2.08634 2.08625 2.09069 2.08045 2.08041 1.83644 1.85312 1.85289 1.96651 1.96737 1.97403 1.97357 1.88813 1.88742 1.92699 1.92649 1.85691 1.92755 1.93177 1.93086 1.90121 1.90153 1.86962 1.92889 1.93691 1.93549 1.88600 1.88323 1.89157 1.92940 1.93484 1.93760 1.88313 1.88584 1.89125 1.92840 1.83751 1.83752 1.96261 1.96267 1.92692 3.12214 -1.02112 0.98335 1.11066 -3.03260 -1.02813 -1.14942 0.99050 2.99498 1.02461 3.11667 -1.06306 3.02601 -1.16511 0.93834 -1.00052 1.09153 -3.08820 -1.04066 1.04681 -3.13331 -3.04236 -0.95489 1.14817 0.98461 3.07208 -1.10804 3.14003 1.03313 -1.03646 1.02189 -1.08501 3.12858 -1.02629 -3.13319 1.08040 3.14095 1.09348 -1.09471 -1.01718 -3.06465 1.03034 1.01683 -1.03064 3.06435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.005710 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.169416e-08 Optimization completed. -- 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 3 8 4 6 7 5 9 10 8 11 12 13 14 15 16 17 18 19 20 2.2317 1.8958 1.914 1.8991 1.8991 1.5554 1.1082 1.1081 1.5307 1.1067 1.1066 1.104 1.1063 1.104 1.1041 1.104 1.1063 1.1009 1.1009 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 4 4 6 3 3 3 5 5 9 4 4 4 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 5 5 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 4 6 7 6 7 7 5 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 19 20 19 20 20 105.2193 106.1591 106.1402 112.6775 112.727 113.1287 113.0879 108.1681 108.1311 110.4136 110.3904 106.3898 110.4349 110.6901 110.6325 108.9292 108.9492 107.1195 110.5039 110.995 110.8815 108.0657 107.8977 108.3858 110.5372 110.8378 111.037 107.8924 108.0576 108.3661 110.4992 105.2898 105.2924 112.4375 112.443 110.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 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 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 5 9 10 5 9 10 5 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 11 12 8 11 12 8 11 12 2 19 20 2 19 20 2 19 178.7401 -58.6477 56.1838 63.5093 -173.8785 -59.047 -66.027 56.5852 171.4167 58.6337 178.5105 -60.959 173.297 -66.8261 53.7043 -57.3733 62.5035 -176.9661 -59.6184 59.9613 -179.5345 -174.2958 -54.7161 65.7882 56.3998 175.9795 -63.5162 179.8919 59.1769 -59.4059 58.5385 -62.1766 179.2407 -58.8191 -179.5341 61.8831 179.9687 62.648 -62.7039 -58.2704 -175.5911 59.0571 58.2664 -59.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.04499999999996 AuxInfo=1/0/N:6,7,5,8,4,2,1,3/E:(1,2)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.259042 0.000000 2.057555 5.583351 0.000000 3.168658 4.105650 1.858910 0.000000 4.590372 2.716340 2.872061 1.532863 0.000000 3.168883 5.952759 1.858981 3.063983 3.532201 0.000000 3.168588 6.098866 1.858946 3.063902 3.623782 3.063789 0.000000 5.671953 1.778641 4.230101 2.519540 1.523981 4.921152 5.011591 0.000000 3.327625 4.398850 2.443504 1.096850 2.155083 3.997259 3.220986 2.743358 0.000000 3.246041 4.372558 2.437492 1.096900 2.152010 3.283360 3.988423 2.714312 1.755794 0.000000 4.937502 2.895760 3.080701 2.168602 1.097766 3.861736 3.216601 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0.01418 0.03818 -0.01151 -0.06472 -0.06730 -0.04930 -0.01155 0.05809 0.02339 -0.04590 -0.02060 0.01425 0.06463 -0.05769 0.08168 0.00868 0.05224 -0.03772 0.05230 -0.02402 -0.04438 -0.06522 -0.08308 0.04204 -0.00080 -0.02018 0.06313 -0.06728 0.06364 0.03844 0.07609 -0.03530 -0.06476 -0.02225 -0.25477 0.12808 0.06677 -0.06536 -0.08054 0.23295 0.45426 -0.08657 0.37513 -0.36973 0.54308 0.51506 -0.49216 0.44800 0.41399 -0.52639 -0.15628 -0.10864 0.42177 -0.00131 0.00498 0.00155 0.01732 0.01992 0.00623 0.00135 0.00193 -0.00603 0.00112 0.02307 0.00314 0.01843 -0.00479 -0.00204 0.00325 0.00170 0.00317 0.00463 0.00107 0.00002 0.00001 0.00006 0.00406 0.00033 -0.00047 -0.00063 0.00010 0.00055 0.00044 0.00046 -0.00011 0.00034 0.00222 -0.00016 -0.00049 0.00074 -0.00035 -0.00050 -0.00004 -0.01811 -0.00008 -0.00762 -0.00289 -0.00498 -0.01477 -0.02862 -0.02769 -0.03987 0.04525 -0.05162 0.05976 -0.02385 -0.00102 0.02708 0.02080 0.07756 0.08418 -0.01011 0.02654 -0.01082 0.03423 -0.02686 0.19335 0.06138 -0.13822 -0.12367 0.02249 0.06701 -0.55489 -0.69096 -0.12505 -0.42656 0.16486 0.62640 0.04572 0.75340 -0.29795 -0.67579 -1.40747 -0.65270 0.11259 0.67308 -0.71693 -0.07198 -0.38463 0.35210 0.23418 -0.43527 0.81064 0.72604 0.45963 -0.60135 0.47079 -0.05748 -0.96500 -0.31359 0.07299 0.40328 0.62397 0.49672 0.23485 -0.36202 -0.10564 -0.29176 0.67502 0.02057 -0.06826 -0.24468 0.44670 -1.11201 -0.46754 0.72695 0.25708 -0.95629 -0.92146 0.79189 -0.35829 0.93063 -0.74333 -1.07848 1.31022 -0.42769 -0.89375 0.32318 0.20938 -0.13334 -0.40942 -0.00600 -0.00994 0.03249 -0.05816 -0.20910 -0.00809 0.01293 -0.08461 0.05277 0.00867 -0.04005 -0.03265 -0.12565 0.06302 0.01667 -0.11553 0.02380 -0.00997 -0.00659 -0.00721 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 0.74379 1.22409 0.97357 1.01228 1.05987 0.98319 1.79459 1.79503 1.80034 0.22776 0.22775 0.22754 0.82064 0.82601 0.89163 0.86887 0.87815 0.95712 0.74381 1.22407 0.97366 1.01193 1.08053 0.92021 1.79063 1.79514 1.80312 0.22829 0.22800 0.22752 0.76936 0.82619 0.92586 0.70761 0.79809 0.96665 0.74958 1.22051 0.89638 1.08426 0.83738 0.28487 1.97401 1.97427 1.97882 0.00957 0.00954 0.00813 0.44067 0.44095 0.48299 0.12912 0.13292 0.24156 1.17415 0.81431 0.69980 0.78074 0.90909 0.90848 0.92105 0.15047 0.20659 0.22918 1.17426 0.81425 0.72363 0.59242 0.83989 0.89163 0.94093 0.00633 0.14219 0.18591 1.17410 0.81442 0.70544 0.81422 0.92123 0.92826 0.94071 0.23700 0.23080 0.24775 1.17410 0.81441 0.70556 0.81295 0.92134 0.92704 0.94152 0.23538 0.22904 0.24741 1.17434 0.81409 0.73019 0.77526 0.79321 0.87132 0.98072 0.06272 0.12845 0.29853 0.50988 0.24375 0.50979 0.24339 0.51568 0.25412 0.51582 0.25277 0.50489 0.23600 0.50564 0.25237 0.50526 0.24112 0.50491 0.23742 0.50525 0.24099 0.50565 0.25305 0.51433 0.22444 0.51436 0.22396 0.0091 0.7547 -0.1838 0.7768 -89.9844 -72.3039 -69.9914 9.2210 -0.2659 0.2003 -12.5578 5.1226 7.4352 9.2210 -0.2659 0.2003 10.0239 15.0723 -2.3646 -14.6727 13.9057 -2.4554 -6.2370 0.1299 -1.1390 0.7540 -3104.9802 -444.4557 -342.4998 161.7423 -5.0172 93.8423 1.4873 -2.7309 2.7568 -547.2440 -528.2764 -131.3554 3.2742 -1.5798 28.1474 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:6,7,5,8,4,2,1,3/E:(1,2)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.524476 0.000000 2.231650 5.714367 0.000000 3.299434 4.236635 1.914002 0.000000 4.745103 2.823051 2.901318 1.555428 0.000000 3.308472 6.200160 1.899129 3.173791 3.672008 0.000000 3.308056 6.235326 1.899116 3.174693 3.700172 3.169655 0.000000 5.819085 1.895795 4.275117 2.534763 1.530720 5.069619 5.087851 0.000000 3.388575 4.550002 2.492808 1.108154 2.202217 4.098612 3.332425 2.777326 0.000000 3.363649 4.550580 2.492250 1.108100 2.201880 3.350762 4.096407 2.779189 1.774506 0.000000 5.080618 2.969000 3.094796 2.204677 1.106723 4.006865 3.272007 2.160338 2.567006 3.121239 0.000000 5.063998 2.969245 3.095900 2.203878 1.106639 3.237944 4.052163 2.160533 3.120886 2.563825 1.780598 0.000000 3.436072 7.241106 2.508868 4.118121 4.697512 1.104036 3.371040 6.133536 4.932891 4.323696 4.907116 4.295055 0.000000 4.312055 5.684959 2.517141 3.457118 3.463030 1.106267 3.420784 4.866633 4.453183 3.755282 3.682587 2.799595 1.788917 0.000000 3.464343 6.337891 2.513995 3.348212 3.935016 1.104008 4.116454 5.136153 4.326448 3.151398 4.526025 3.417835 1.785185 1.792514 0.000000 3.445581 7.266077 2.509327 4.119943 4.716151 3.363950 1.104058 6.146614 4.315722 4.931266 4.317151 4.937111 3.193167 3.701158 4.361539 0.000000 3.453484 6.406989 2.513391 3.356432 3.988256 4.115618 1.104011 5.177286 3.138380 4.319973 3.495231 4.590498 4.362221 4.431667 4.960481 1.785147 0.000000 4.312227 5.714761 2.517741 3.450099 3.485368 3.429748 1.106325 4.875383 3.715712 4.454334 2.814098 3.741458 3.724836 3.315405 4.435884 1.788891 1.792342 0.000000 5.938765 2.430408 4.625858 2.831429 2.200363 5.228585 5.760033 1.100942 3.174550 2.624017 3.097025 2.524485 6.322800 5.110681 5.058309 6.771438 5.904065 5.665959 0.000000 5.952962 2.430433 4.624937 2.831956 2.200417 5.743948 5.232023 1.100923 2.622636 3.178480 2.524308 3.097170 6.759777 5.650633 5.875705 6.326470 5.085632 5.092007 1.808063 0.000000 2.2852849 0.3761434 0.3640191 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= 123 123 123 123 123 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 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= 3250 LenP2D= 10219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.67D-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= 122 122 122 122 122 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1406.49420910565 -1406.57592179224 -0.081712686588 -1406.77427829355 -0.198356501314 -1406.77800184726 -0.003723553708 -1406.78197901585 -0.003977168596 -1406.78202397983 -0.000044963972 -1406.78203979082 -0.000015810993 -1406.78221332288 -0.000173532057 -1406.78221347417 -0.000000151293 -1406.78221346347 0.000000010704 -1406.78221350862 -0.000000045153 -1406.78221350887 -0.000000000253 -1406.78221350889 -0.000000000017 -1406.78221350890 -0.000000000009 -1406.78221351 14 1.402854270322e+03 -4.538892905376e+03 1.126487881787e+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= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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. 3.58168055e-03 2.96907447e-01 -7.23317939e-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 0.037938930 -0.037968275 0.002913530 -0.035298534 0.024177112 0.000911846 -0.026099487 0.033112359 -0.002727617 -0.009784193 -0.009771663 0.000312973 0.003655635 0.001979020 0.000203979 0.001647409 0.003286642 0.007279719 0.002340947 0.002876765 -0.007144791 0.025577763 -0.017773505 -0.001259381 0.000859686 -0.006003257 -0.005765890 0.000635497 -0.006413021 0.005585292 -0.002140793 0.004017465 -0.004708940 -0.001715330 0.003825836 0.004808203 0.005820827 0.002791832 0.000977366 -0.004968676 0.005821354 -0.000181770 -0.000458888 -0.002966700 0.006326153 0.005873194 0.002952657 -0.000674719 0.000205783 -0.003429813 -0.006010108 -0.005038803 0.005785870 -0.000789620 0.000680562 -0.003181127 0.004355663 0.000268472 -0.003119552 -0.004411889 0.037968275 0.011834993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1406.79804200199 -1406.79807153429 -0.000029532296 -1406.79807158361 -0.000000049321 -1406.79807161262 -0.000000029013 -1406.79807162050 -0.000000007877 -1406.79807162062 -0.000000000125 -1406.79807162066 -0.000000000034 -1406.79807162066 -0.000000000005 -1406.79807162 8 1.402099093535e+03 -4.499248569386e+03 1.107158773107e+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= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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. (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 -100.686162 -100.671741 -65.490851 -9.961823 -9.926285 -9.908535 -9.893957 -9.893918 -9.164861 -9.151096 -6.990492 -6.977081 -6.976874 -6.973714 -6.964626 -6.964577 -5.110469 -3.524645 -3.519058 -3.518872 -0.775996 -0.727957 -0.711178 -0.655095 -0.634207 -0.613957 -0.553015 -0.448361 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-0.57635 0.18908 0.64834 -0.27612 -0.54872 -1.05278 0.94974 0.46781 0.84193 -0.81599 -0.11904 0.32495 0.24640 -0.30570 0.10488 -0.16961 1.08741 0.43016 -0.73526 0.39419 -0.83051 -0.06680 -0.15659 0.48526 -0.02048 0.56347 -0.07380 0.69615 -0.39106 -0.19830 -0.29623 0.69496 -0.07774 0.07507 -0.27749 0.36014 -0.72200 -1.03083 0.57066 0.13106 -0.85547 -0.78063 0.74346 -0.47824 0.77843 -0.80360 -0.54470 -0.04342 1.74798 -0.93558 0.47267 -0.10185 -0.00055 -0.39602 -0.01610 -0.00729 0.02175 -0.04989 -0.19678 -0.00143 0.01182 0.06423 -0.06449 0.00858 -0.02319 -0.03516 -0.12314 0.03923 -0.02329 -0.11237 0.02791 -0.00864 -0.00244 -0.00747 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 1.22407 0.97375 1.01283 1.06296 0.97066 1.79384 1.79400 1.80032 0.22861 0.22862 0.22818 0.80113 0.80288 0.88406 0.89413 0.89970 0.98724 0.74383 1.22404 0.97398 1.01222 1.08067 0.92899 1.78958 1.79497 1.80293 0.22887 0.22845 0.22789 0.74978 0.81854 0.91934 0.73728 0.83140 0.98613 0.74961 1.22046 0.89738 1.08408 0.83291 0.36384 1.97135 1.97208 1.97782 0.01142 0.01109 0.00880 0.40123 0.40793 0.47205 0.16107 0.16733 0.21219 1.17423 0.81434 0.69898 0.79699 0.87915 0.89800 0.91944 0.15272 0.20792 0.23674 1.17430 0.81428 0.72377 0.60408 0.82996 0.88754 0.93881 0.00435 0.13996 0.18495 1.17415 0.81445 0.70453 0.82748 0.91756 0.91755 0.92392 0.23834 0.23087 0.25064 1.17415 0.81445 0.70457 0.82718 0.91737 0.91762 0.92394 0.23793 0.23032 0.25048 1.17449 0.81406 0.73355 0.78488 0.75555 0.84244 0.97440 0.07647 0.14490 0.27770 0.50477 0.24775 0.50474 0.24656 0.51128 0.25988 0.51129 0.25884 0.50085 0.23808 0.50080 0.26027 0.50104 0.24234 0.50084 0.23867 0.50102 0.24200 0.50080 0.26049 0.51079 0.22864 0.51081 0.22865 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 -0.330790 -0.078890 1.077350 -0.778503 -0.301992 -0.999496 -0.998008 -0.578451 0.247485 0.248699 0.228843 0.229863 0.261064 0.238937 0.256616 0.260485 0.256973 0.238709 0.260568 0.260539 0.00000 -4.71314891e-02 4.74632533e-01 -3.20300776e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1198 1.2064 -0.0814 1.2151 -94.0784 -72.5003 -69.6258 11.2875 -0.5883 0.2337 -15.3435 6.2345 9.1090 11.2875 -0.5883 0.2337 14.3016 16.8829 1.9172 -15.7921 17.5663 0.5110 -4.8534 0.9398 0.2060 0.4531 -3356.6878 -476.4282 -356.0080 191.6809 -25.9462 108.7566 2.5039 -18.8103 2.9906 -585.3027 -559.2263 -138.0186 2.6889 -6.5774 33.6166 0 -1406.7980716 3.693E-9 2.412E-5 -11.4075467,4.6351935,6.7723532,8.3919755,-0.4373755,0.1737604 C01 [X(C5H12Cl2Si1)] -0.0471315 0.4746325 -0.0320301 @ -0.000018836 0.000010831 0.000006908 -0.000044294 0.000029038 -0.000005190 -0.000012341 -0.000008794 0.000004892 0.000089397 -0.000012104 -0.000006780 -0.000063293 0.000013914 -0.000003696 0.000012549 -0.000021437 -0.000028793 0.000013474 -0.000027658 0.000028628 0.000100749 -0.000054257 0.000003453 -0.000006896 0.000003867 0.000011108 -0.000014515 0.000011920 0.000000246 0.000007609 -0.000011338 0.000000242 0.000003005 -0.000004311 -0.000005637 -0.000014486 0.000017325 -0.000001077 -0.000011199 0.000003389 -0.000002743 -0.000001033 0.000020641 0.000001686 -0.000009330 0.000006244 -0.000004722 -0.000004026 0.000014121 -0.000001909 -0.000004398 0.000001943 0.000002737 -0.000010664 0.000003882 -0.000005134 -0.000011471 0.000002782 0.000005780 159.04499999999996 AuxInfo=1/0/N:6,7,5,8,4,2,1,3/E:(1,2)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000082765 EM64L-G09RevD.01 12-Jun-2017 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:6,7,5,8,4,2,1,3/E:(1,2)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5808.inp" -scrdir="/scratch/" chk=000082765-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 000082765 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| 0.000122 0.000039 0.054313 0.021163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.407635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.1926411944 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:6,7,5,8,4,2,1,3/E:(1,2)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.524476 0.000000 2.231650 5.714368 0.000000 3.299433 4.236636 1.914001 0.000000 4.745102 2.823051 2.901318 1.555429 0.000000 3.308471 6.200161 1.899130 3.173791 3.672008 0.000000 3.308055 6.235326 1.899116 3.174692 3.700171 3.169655 0.000000 5.819085 1.895795 4.275117 2.534764 1.530720 5.069619 5.087851 0.000000 3.388575 4.550003 2.492808 1.108154 2.202217 4.098613 3.332425 2.777326 0.000000 3.363648 4.550581 2.492250 1.108100 2.201881 3.350762 4.096406 2.779190 1.774506 0.000000 5.080618 2.969001 3.094796 2.204678 1.106723 4.006866 3.272007 2.160338 2.567006 3.121240 0.000000 5.063998 2.969245 3.095900 2.203879 1.106639 3.237945 4.052162 2.160534 3.120886 2.563826 1.780599 0.000000 3.436072 7.241106 2.508868 4.118120 4.697511 1.104036 3.371039 6.133536 4.932891 4.323695 4.907115 4.295054 0.000000 4.312055 5.684960 2.517142 3.457119 3.463031 1.106267 3.420784 4.866634 4.453184 3.755283 3.682588 2.799595 1.788917 0.000000 3.464343 6.337891 2.513995 3.348212 3.935016 1.104007 4.116454 5.136153 4.326449 3.151399 4.526025 3.417835 1.785185 1.792514 0.000000 3.445580 7.266077 2.509327 4.119943 4.716150 3.363950 1.104058 6.146614 4.315722 4.931266 4.317151 4.937111 3.193167 3.701158 4.361538 0.000000 3.453484 6.406989 2.513391 3.356432 3.988255 4.115617 1.104011 5.177285 3.138380 4.319973 3.495231 4.590497 4.362220 4.431666 4.960480 1.785146 0.000000 4.312227 5.714761 2.517740 3.450099 3.485367 3.429748 1.106325 4.875382 3.715711 4.454334 2.814098 3.741457 3.724836 3.315404 4.435883 1.788891 1.792341 0.000000 5.938764 2.430408 4.625857 2.831429 2.200363 5.228585 5.760032 1.100941 3.174550 2.624017 3.097024 2.524484 6.322799 5.110681 5.058309 6.771438 5.904064 5.665958 0.000000 5.952962 2.430434 4.624938 2.831957 2.200418 5.743949 5.232023 1.100923 2.622636 3.178480 2.524308 3.097171 6.759777 5.650634 5.875705 6.326470 5.085632 5.092007 1.808063 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:6,7,5,8,4,2,1,3/E:(1,2)/rA:20ClClSiCCCCCHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.2852853 0.3761434 0.3640191 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= 3250 LenP2D= 10219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.67D-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= 123 124 124 124 124 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1406.53292807963 -1406.60366355547 -0.070735475849 -1406.78750277833 -0.183839222853 -1406.79034158177 -0.002838803443 -1406.79796965732 -0.007628075547 -1406.79803205407 -0.000062396752 -1406.79806072665 -0.000028672584 -1406.79807352000 -0.000012793346 -1406.79807367774 -0.000000157738 -1406.79807368694 -0.000000009207 -1406.79807376239 -0.000000075442 -1406.79807376346 -0.000000001073 -1406.79807376348 -0.000000000015 -1406.79807376349 -0.000000000016 -1406.79807376 14 1.402099240715e+03 -4.499249096278e+03 1.107159140606e+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= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164170. 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= 1.31D+02 4.14D+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= 1.06D+01 8.65D-01. 60 vectors produced by pass 2 Test12= 5.93D-15 1.59D-09 XBig12= 7.02D-02 5.31D-02. 60 vectors produced by pass 3 Test12= 5.93D-15 1.59D-09 XBig12= 4.55D-05 9.18D-04. 29 vectors produced by pass 4 Test12= 5.93D-15 1.59D-09 XBig12= 2.34D-09 7.64D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.59D-09 XBig12= 2.84D-13 1.45D-07. 1 vectors produced by pass 6 Test12= 5.93D-15 1.59D-09 XBig12= 1.16D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.343 9.615 87.145 -0.117 -0.063 79.122 181.677 30.929 144.121 -0.202 -0.076 122.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT457.700S 2017-06-12T17:01:32.000+02:00 -100.68617 -100.67171 -65.49084 -9.96182 -9.92628 -9.90854 -9.89396 -9.89392 -9.16486 -9.15107 -6.99049 -6.97708 -6.97688 -6.97369 -6.96460 -6.96455 -5.11046 -3.52464 -3.51905 -3.51887 -0.77600 -0.72795 -0.71118 -0.65509 -0.63421 -0.61396 -0.55301 -0.44836 -0.44797 -0.39833 -0.39058 -0.38653 -0.38028 -0.37033 -0.36942 -0.36164 -0.33294 -0.32173 -0.30658 -0.30013 -0.29222 -0.25810 -0.25375 -0.25240 -0.24779 -0.03383 -0.01605 0.03599 0.05351 0.06001 0.08209 0.08935 0.09980 0.12113 0.12746 0.13884 0.14339 0.14986 0.16739 0.17758 0.17915 0.18298 0.19663 0.21271 0.23635 0.25186 0.25329 0.26164 0.26455 0.27255 0.27779 0.30099 0.32667 0.34549 0.38833 0.39702 0.41110 0.44310 0.45322 0.46584 0.50019 0.51658 0.55918 0.62631 0.67853 0.70815 0.72978 0.73778 0.74218 0.82246 0.84382 0.85441 0.87295 0.87386 0.92960 0.99138 1.00931 1.02283 1.04832 1.07508 1.07902 1.09202 1.09316 1.14338 1.15332 1.16696 1.18922 1.34130 4.83579 4.95284 4.96128 5.53652 5.90432 5.90663 5.92207 5.92506 5.92648 5.95610 8.68272 8.69854 22.47842 22.57756 22.57890 22.58882 22.63170 142.87713 217.55834 217.57388 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 -0.330833 -0.078879 1.077448 -0.778501 -0.301989 -0.999546 -0.998098 -0.578472 0.247489 0.248704 0.228840 0.229861 0.261071 0.238949 0.256620 0.260502 0.256989 0.238732 0.260570 0.260543 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 -0.330833 -0.078879 1.077448 -0.282308 0.156712 -0.242906 -0.241876 -0.057359 0.00000 8.74563644e-02 4.69654800e-01 1.88367907e-02 1.23343386e+02 9.61495166e+00 8.71450765e+01 -1.16585129e-01 -6.29982685e-02 7.91219820e+01 -17.2951 -6.5924 0.0014 0.0016 0.0034 7.3761 30.6378 63.0128 78.8270 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 29.9817 63.0112 78.7096 112.0496 133.8331 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