Gaussian 09 GINC-KIMIK2024 CBGUSER 000170606 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 173.08646099999993 0 1 AuxInfo=1/0/N:8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20S1P4OOO1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s3;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26820.inp" -scrdir="/scratch/" chk=000170606.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 000170606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 2 3 4 6 9 10 7 7 11 8 12 13 14 15 16 17 18 19 20 1.9518 1.6299 1.6299 1.7238 1.4181 1.418 1.228 1.3841 1.0165 1.5042 1.0934 1.0938 1.0934 1.0925 1.093 1.0927 1.0927 1.0922 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 7 5 5 6 7 7 7 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 9 10 7 11 11 6 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 114.5691 114.5342 116.694 99.6099 104.7578 104.7359 119.9838 119.9796 123.2813 118.1575 118.561 125.3757 122.0616 112.5511 109.663 110.3408 109.4397 108.6223 109.2674 109.4875 110.312 108.5254 110.3585 108.8224 109.9806 108.7966 109.935 111.0341 108.4887 109.8118 108.7626 108.7577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 6 1 3 6 1 1 3 3 4 4 2 2 2 2 2 2 2 2 11 11 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 7 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 11 7 11 7 11 15 16 17 18 19 20 5 8 5 8 12 13 14 12 13 14 69.1371 -168.1466 -60.0038 -69.0979 168.1609 60.0006 172.142 -7.6844 -59.9989 120.1747 44.3478 -135.4786 -61.5337 179.3317 60.2011 68.5312 -53.1871 -172.6499 1.2205 179.9989 -178.9538 -0.1755 -13.9776 -133.5894 105.8708 167.1978 47.5859 -72.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 120 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= 3916 NPrTT= 18766 LenC2= 3694 LenP2D= 12003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00161 0.00223 0.00480 0.00669 0.01238 0.01506 0.01712 0.03722 0.07102 0.07426 0.09563 0.10153 0.10565 0.10743 0.10905 0.10923 0.12131 0.13078 0.15011 0.15827 0.15988 0.16050 0.16140 0.16211 0.16272 0.16587 0.17114 0.17624 0.18636 0.21443 0.22016 0.24339 0.25415 0.28411 0.31489 0.32904 0.34400 0.34421 0.34454 0.34486 0.34533 0.34581 0.34611 0.34725 0.35492 0.35858 0.41271 0.43267 0.44822 0.46657 0.48813 0.57579 0.93723 RFO step: Lambda=-1.29201257D-08. 1 2 3 0.00220142 0.00000588 0.00000000 0.00000571 0.00000023 0.00000023 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 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 3.91511 3.24319 3.27636 3.31681 2.80140 2.79553 2.36725 2.67953 1.93702 2.88805 2.07864 2.08710 2.08948 2.08371 2.07773 2.08981 2.08924 2.08761 2.07862 2.09624 2.02477 1.93790 1.73507 1.74678 1.89226 2.05977 2.06977 2.23108 1.98524 2.06440 2.14750 2.16468 1.97094 1.89792 1.96190 1.91463 1.90836 1.89131 1.88853 1.92271 1.82074 1.93099 1.93010 1.93215 1.92442 1.93639 1.92726 1.82432 1.92225 1.93107 1.92061 -1.14073 1.08607 3.01953 -0.60960 -2.88356 1.58414 3.07988 -0.13921 -0.97112 2.09297 0.83616 -2.38293 -1.13574 3.07562 1.00638 0.83175 -1.30462 2.91363 -0.09020 3.04024 3.13195 -0.02080 -0.31046 -2.42603 1.75515 2.84241 0.72685 -1.37516 0.00001 0.00002 -0.00005 0.00001 0.00001 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00019 -0.00022 -0.00008 0.00006 -0.00013 -0.00004 0.00010 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00004 -0.00001 -0.00004 0.00000 -0.00014 0.00015 0.00008 0.00001 -0.00011 0.00001 0.00014 -0.00015 -0.00002 -0.00040 0.00034 -0.00009 0.00022 -0.00002 0.00003 0.00000 -0.00002 -0.00006 0.00005 0.00001 -0.00003 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00036 0.00032 0.00031 -0.00040 -0.00042 -0.00038 0.00030 0.00005 0.00035 0.00010 0.00033 0.00008 0.00020 0.00026 0.00026 0.00043 0.00046 0.00043 -0.00023 0.00006 0.00003 0.00032 0.00547 0.00585 0.00592 0.00517 0.00556 0.00562 0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00007 -0.00003 -0.00017 -0.00019 -0.00022 -0.00017 -0.00016 -0.00014 -0.00013 -0.00013 -0.00013 -0.00041 -0.00044 -0.00043 -0.00015 -0.00016 -0.00015 0.00016 0.00011 0.00015 0.00010 0.00017 0.00017 0.00017 0.00022 0.00022 0.00022 0.00008 0.00018 -0.00026 -0.00004 0.00007 -0.00010 -0.00003 0.00007 0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00006 0.00000 -0.00003 -0.00001 0.00003 -0.00018 0.00016 0.00007 0.00002 -0.00011 0.00003 0.00018 -0.00021 -0.00006 -0.00043 0.00036 -0.00006 0.00023 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00032 0.00026 0.00028 -0.00057 -0.00061 -0.00060 0.00014 -0.00011 0.00022 -0.00003 0.00019 -0.00005 -0.00022 -0.00018 -0.00017 0.00028 0.00030 0.00028 -0.00007 0.00017 0.00017 0.00042 0.00564 0.00602 0.00609 0.00539 0.00578 0.00584 3.91519 3.24337 3.27610 3.31677 2.80146 2.79543 2.36722 2.67960 1.93703 2.88806 2.07861 2.08715 2.08947 2.08371 2.07774 2.08980 2.08925 2.08762 2.07862 2.09631 2.02470 1.93790 1.73505 1.74677 1.89230 2.05959 2.06993 2.23115 1.98526 2.06429 2.14754 2.16486 1.97074 1.89787 1.96148 1.91498 1.90830 1.89153 1.88850 1.92272 1.82074 1.93098 1.93006 1.93219 1.92442 1.93638 1.92726 1.82437 1.92224 1.93105 1.92060 -1.14041 1.08633 3.01982 -0.61018 -2.88417 1.58355 3.08001 -0.13932 -0.97091 2.09295 0.83636 -2.38298 -1.13596 3.07545 1.00621 0.83203 -1.30432 2.91391 -0.09027 3.04041 3.13213 -0.02038 -0.30483 -2.42000 1.76124 2.84781 0.73263 -1.36932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.009798 0.002201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.318103e-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 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 2 3 4 6 9 10 7 7 11 8 12 13 14 15 16 17 18 19 20 2.0718 1.7162 1.7338 1.7552 1.4824 1.4793 1.2527 1.4179 1.025 1.5283 1.1 1.1044 1.1057 1.1027 1.0995 1.1059 1.1056 1.1047 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 2 7 5 5 6 7 7 7 12 12 13 3 3 3 15 15 16 4 4 4 18 18 19 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 6 4 6 6 9 10 7 11 11 6 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 120.1056 116.0107 111.0337 99.4123 100.0832 108.4186 118.0161 118.5889 127.8315 113.7458 118.2815 123.043 124.027 112.9267 108.743 112.4088 109.7 109.3409 108.3638 108.2047 110.1634 104.3206 110.6376 110.5863 110.704 110.2614 110.9468 110.4239 104.5261 110.1368 110.6422 110.0431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 6 1 3 6 1 1 3 3 4 4 2 2 2 2 2 2 2 2 11 11 5 5 5 6 6 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 7 11 7 11 7 11 15 16 17 18 19 20 5 8 5 8 12 13 14 12 13 -65.359 62.2272 173.0066 -34.9275 -165.2158 90.7647 176.4639 -7.9763 -55.6413 119.9185 47.9085 -136.5317 -65.073 176.2202 57.6614 47.6556 -74.749 166.9388 -5.1679 174.1929 179.4477 -1.1915 -17.7882 -139.001 100.5626 162.8584 41.6455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 173.08646099999993 AuxInfo=1/0/N:8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20S1P4OOO1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s3;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.951761 0.000000 3.018469 1.629860 0.000000 3.017896 1.629874 2.489952 0.000000 4.978003 3.072680 3.178740 2.940532 0.000000 3.131084 1.723808 2.656941 2.656561 2.321980 0.000000 4.434739 2.739634 3.224964 3.100432 1.228013 1.384057 0.000000 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-0.13266 0.27526 -0.35035 -0.05408 0.13714 0.04331 -0.14548 -0.00230 0.08892 0.03482 -0.16656 -0.02087 0.00589 -0.08722 -0.11142 0.02473 0.00017 0.04677 -0.03001 0.00264 -0.03385 -0.00814 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74109 1.22729 0.97790 1.00959 1.07149 0.91859 1.79314 1.80417 1.79882 0.21234 0.21074 0.21086 0.62833 0.76191 0.70555 0.54204 0.88123 0.68985 0.74221 1.22736 0.95345 1.02687 1.00814 0.40361 1.83227 1.83071 1.83033 0.16341 0.16542 0.16464 0.61613 0.56598 0.57916 0.31911 0.35614 0.33723 1.13222 0.85955 0.92731 0.93103 1.33265 0.98133 1.16723 0.49410 0.18757 0.41744 1.13222 0.85954 0.92824 0.93172 1.31295 0.99828 1.16827 0.47665 0.20240 0.42047 1.13249 0.85917 0.97688 0.84752 1.33385 0.99862 1.06059 0.42808 0.35267 0.19648 1.15919 0.83107 0.81130 0.80782 0.96922 1.16689 0.99556 0.17327 0.53889 0.24953 1.17452 0.81416 0.79918 0.19467 0.88643 0.73283 0.88030 0.03916 0.14984 0.03790 1.17415 0.81427 0.72719 0.70861 0.90002 0.93450 0.92742 0.18385 0.20686 0.21348 1.17428 0.81440 0.74881 0.65351 0.98218 0.71477 0.97081 0.17131 0.05309 0.21022 1.17428 0.81440 0.74916 0.65310 0.95956 0.74491 0.96339 0.16074 0.06760 0.20410 0.48631 0.15089 0.50696 0.22062 0.51091 0.26088 0.50824 0.24391 0.51559 0.24560 0.51398 0.22908 0.51899 0.26289 0.51570 0.24465 0.51938 0.26159 0.51388 0.22864 -3.6221 0.9278 -3.6765 5.2438 -81.1559 -60.9131 -80.7673 1.4262 8.8694 -0.5033 -6.8771 13.3657 -6.4885 1.4262 8.8694 -0.5033 -105.8517 3.5137 38.2244 -16.2776 7.7188 11.5601 -32.4668 3.8896 23.5437 1.3961 -1405.4585 -664.2538 -452.2540 14.0218 100.6868 21.6755 -6.1919 90.2120 -7.7828 -352.6765 -333.4766 -196.8589 -2.0124 30.6599 6.6411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08646099999993 AuxInfo=1/0/N:8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20S1P4OOO1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s3;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.071789 0.000000 3.287052 1.716220 0.000000 3.232457 1.733778 2.631468 0.000000 5.164412 3.197110 3.221065 3.217507 0.000000 3.159632 1.755180 2.660984 2.830126 2.348804 0.000000 4.545676 2.853792 3.245145 3.399435 1.252694 1.417946 0.000000 5.529296 4.163230 4.576831 4.853982 2.459176 2.456542 1.528292 0.000000 3.857948 2.744656 1.482436 3.133866 4.408615 4.072589 4.647460 6.029771 0.000000 3.523107 2.765693 4.027161 1.479329 4.264124 3.673630 4.314909 5.596121 4.430849 0.000000 3.082721 2.362258 3.377861 3.633410 3.240985 1.025027 2.106783 2.549561 4.770687 4.256326 0.000000 6.494405 4.979729 5.294507 5.391556 2.602669 3.363792 2.150802 1.099969 6.685912 6.095358 3.592455 0.000000 5.412841 4.385360 5.136398 5.120674 3.277898 2.648317 2.200542 1.104446 6.600584 5.615405 2.386237 1.798451 0.000000 5.772270 4.512957 4.647143 5.470483 3.054208 2.877443 2.167380 1.105705 6.099436 6.359633 2.825206 1.788539 1.790368 0.000000 4.282357 3.027666 2.130809 2.763148 4.419710 4.421723 4.871422 6.352203 1.102651 3.973956 5.234609 6.894658 6.926821 6.583695 0.000000 4.788853 3.634272 2.052512 4.089779 4.751766 4.696415 5.076728 6.364145 1.099488 5.453190 5.388899 6.961523 7.056111 6.287384 1.810326 0.000000 3.438918 2.977018 2.139207 3.558219 5.267849 4.490882 5.320006 6.650258 1.105877 4.637330 5.018161 7.413102 7.092570 6.689268 1.816870 1.809414 0.000000 2.978829 2.928991 4.298587 2.140121 5.103894 4.065661 4.977432 6.205365 4.573914 1.105579 4.461365 6.832953 6.117798 6.886365 4.232037 5.659533 4.511701 0.000000 3.896491 3.133773 4.555970 2.132931 4.103909 3.507275 4.020492 5.103602 5.224779 1.104718 3.982991 5.538775 4.981034 5.979689 4.858983 6.203144 5.493276 1.812081 0.000000 4.495785 3.645713 4.626628 2.052949 4.742334 4.591776 5.036992 6.361615 4.788636 1.099960 5.266919 6.731443 6.464337 7.161280 4.098323 5.763185 5.062634 1.813736 1.806443 0.000000 1.1632602 0.6590007 0.6256117 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= 134 134 134 134 134 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 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 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 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= 3916 NPrTT= 18766 LenC2= 3650 LenP2D= 11634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.44D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1177.07282174336 -1176.93788092020 0.134940823161 -1177.29693019407 -0.359049273872 -1177.27347136832 0.023458825755 -1177.37605982618 -0.102588457866 -1177.42831183632 -0.052252010141 -1177.43020186199 -0.001890025666 -1177.43064804397 -0.000446181980 -1177.43067532211 -0.000027278138 -1177.43067626604 -0.000000943938 -1177.43064840008 0.000027865961 -1177.43064857686 -0.000000176772 -1177.43064842177 0.000000155086 -1177.43064865700 -0.000000235234 -1177.43064866117 -0.000000004166 -1177.43064866139 -0.000000000218 -1177.43064866148 -0.000000000091 -1177.43064866147 0.000000000012 -1177.43064866 18 1.174459391738e+03 -4.400398068420e+03 1.240227741614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42504319e+00 3.65019299e-01 -1.44644473e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 15 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034388386 -0.002564659 -0.042555531 0.000248227 -0.000160771 -0.012560822 0.002358703 0.006024307 0.047327930 0.000295588 -0.007108454 0.044676879 0.005361315 -0.005869378 0.041096219 0.003336780 0.000163228 -0.013795252 -0.025464219 0.006473217 -0.021782992 -0.006278640 -0.002910804 -0.004348012 0.000743981 0.020954648 -0.004754351 -0.002730500 -0.021857182 -0.005680296 0.000354374 -0.000227155 -0.005276902 -0.002909277 0.000489004 0.002676312 -0.002251010 -0.001871784 -0.008223371 -0.002852161 0.006753496 -0.004004462 0.006520815 0.004241428 -0.007414710 0.000689561 -0.000758775 0.005548834 -0.008386423 0.004774372 -0.004580920 0.005441537 -0.005454053 -0.006863889 -0.008911419 -0.001832302 -0.005272433 0.000044382 0.000741616 0.005787773 0.047327930 0.014349041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1177.46332121025 -1177.46333543611 -0.000014225856 -1177.46333476854 0.000000667566 -1177.46333564076 -0.000000872219 -1177.46333564836 -0.000000007599 -1177.46333565344 -0.000000005079 -1177.46333565355 -0.000000000109 -1177.46333565359 -0.000000000041 -1177.46333565359 -0.000000000002 -1177.46333565 9 1.173334952216e+03 -4.327630144413e+03 1.204899022462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.063162 -76.514669 -18.801822 -18.801612 -18.754397 -14.050452 -10.027101 -9.955515 -9.952962 -9.916690 -7.663891 -6.484025 -5.690380 -5.676491 -5.676218 -4.700625 -4.700135 -4.699570 -0.976969 -0.963757 -0.937026 -0.853251 -0.709979 -0.674359 -0.643733 -0.634150 -0.566078 -0.537386 -0.477426 -0.464168 -0.440002 -0.416195 -0.414531 -0.408729 -0.399674 -0.395066 -0.384099 -0.362296 -0.358520 -0.339902 -0.308281 -0.298897 -0.266190 -0.260806 -0.255204 -0.222898 -0.216103 -0.213293 -0.070706 -0.057242 -0.009742 -0.000025 0.011862 0.060161 0.072073 0.088453 0.101778 0.115980 0.122316 0.135007 0.148338 0.161236 0.163424 0.169341 0.176301 0.181192 0.203477 0.221727 0.224399 0.242578 0.246471 0.255953 0.259474 0.283783 0.298835 0.302893 0.326621 0.355642 0.367455 0.428621 0.457972 0.463560 0.485490 0.503882 0.521986 0.545952 0.557871 0.580145 0.604299 0.610695 0.627944 0.672576 0.705625 0.731085 0.761172 0.801447 0.817723 0.836363 0.863269 0.866131 0.882462 0.905151 0.923823 0.963108 0.984928 1.010477 1.041477 1.053621 1.063576 1.082560 1.088219 1.106297 1.124003 1.199144 1.319003 1.480628 1.625106 1.726490 4.602818 4.661383 4.685473 5.128513 5.136409 5.209487 6.216031 7.279684 22.369058 22.482318 22.491818 22.593396 31.437328 41.417640 41.496569 41.537531 166.576420 191.468954 121.096327 106.133249 29.117848 29.117650 29.117173 22.045215 15.959679 15.959237 15.959293 15.955107 18.392717 15.609374 17.448175 17.469569 17.469756 14.674388 14.676480 14.676063 2.458826 2.601112 2.684400 2.146364 1.880788 1.737689 1.907347 1.686082 1.966852 1.814659 1.703745 1.737567 1.634742 1.215609 1.342972 1.225756 1.366742 1.308927 1.593012 1.638307 2.081809 1.482723 1.988279 2.180209 2.088146 2.129549 2.141869 2.083269 1.841706 2.121121 3.251499 2.190778 2.347344 2.438891 2.196078 1.512148 1.985275 1.920638 1.344453 1.431377 1.219091 1.210129 1.177829 1.135182 1.200976 1.122649 1.175032 1.391406 1.660309 1.291262 1.544984 1.259260 1.291520 1.364206 1.188079 1.808839 1.896555 2.272777 1.647067 1.832161 2.773220 2.495419 2.635786 2.466450 3.090700 2.639245 2.336569 2.639043 2.094246 2.684397 2.619603 2.705679 2.413574 2.619677 2.733800 2.745351 2.642711 2.726249 2.948260 2.946142 2.975704 2.773044 2.831186 3.024909 2.740882 2.778103 2.679559 2.824072 2.769827 2.567488 2.586071 2.607801 2.832133 2.770625 2.800885 2.667329 3.608441 4.879898 5.076782 5.221322 11.773359 11.563367 11.492265 13.836128 13.837061 13.737556 25.395607 29.520940 57.406751 57.391222 57.390570 57.386265 80.075342 105.852961 105.848740 105.843721 431.426539 494.966005 1.173334952216D+03 PT3705.600S Wed Sep 6 07:18:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O N C C C C H H H H H H H H H H -0.184933 0.877841 -0.430425 -0.430741 -0.186361 -0.702741 0.291005 -0.790350 -0.493378 -0.491233 0.362798 0.272420 0.228212 0.247851 0.238816 0.256937 0.218121 0.239645 0.219030 0.257486 0.00000 -14.05045 -10.02710 -9.95551 -9.95296 -9.91669 -7.66389 -6.48402 -5.69038 -5.67649 -5.67622 -4.70062 -4.70013 -4.69957 -0.97697 -0.96376 -0.93703 -0.85325 -0.70998 -0.67436 -0.64373 -0.63415 -0.56608 -0.53739 -0.47743 -0.46417 -0.44000 -0.41620 -0.41453 -0.40873 -0.39967 -0.39507 -0.38410 -0.36230 -0.35852 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-0.12133 -0.06053 0.00481 -0.10304 -0.10235 0.00154 0.00896 0.03806 0.01782 0.00584 -0.02456 -0.01416 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74113 1.22723 0.97874 1.00935 1.07758 0.91944 1.79767 1.80425 1.79132 0.21207 0.21117 0.21305 0.67542 0.75619 0.59457 0.73103 0.92057 0.59165 0.74230 1.22724 0.95500 1.02624 1.02502 0.44460 1.82975 1.82807 1.82980 0.16531 0.16632 0.16420 0.56128 0.52746 0.57295 0.35067 0.34505 0.32226 1.13247 0.85932 0.94574 0.95198 1.11294 1.07640 1.20030 0.38219 0.38636 0.41785 1.13247 0.85934 0.94414 0.95004 1.29293 0.99915 1.09545 0.48917 0.26418 0.42997 1.13255 0.85914 0.97979 0.85522 1.32811 0.99838 1.04388 0.44486 0.36241 0.20653 1.15929 0.83106 0.81826 0.81134 0.93379 1.17269 0.98134 0.19891 0.54396 0.24757 1.17465 0.81421 0.80231 0.22178 0.86905 0.71457 0.86411 0.03733 0.14474 0.03416 1.17419 0.81433 0.72666 0.71784 0.88191 0.93199 0.92442 0.17052 0.21459 0.21342 1.17439 0.81440 0.75129 0.67398 0.77547 0.94947 0.89808 0.09705 0.18933 0.15161 1.17438 0.81440 0.75084 0.67098 0.95029 0.69318 0.98048 0.18298 0.05539 0.20638 0.48360 0.15183 0.50440 0.22816 0.50671 0.26573 0.50241 0.24266 0.51023 0.23718 0.51132 0.24260 0.50986 0.25657 0.50704 0.24812 0.51251 0.25655 0.51128 0.24268 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O N C C C C H H H H H H H H H H -0.252422 0.916495 -0.465545 -0.456842 -0.210863 -0.698217 0.323083 -0.769871 -0.475064 -0.479300 0.364577 0.267445 0.227560 0.254928 0.252582 0.246084 0.233561 0.244835 0.230941 0.246032 0.00000 -2.54729246e-01 -4.38895531e-01 -4.33146687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6475 -1.1156 -1.1009 1.6958 -68.9358 -67.8449 -79.1939 1.7224 16.6841 0.9631 3.0557 4.1466 -7.2023 1.7224 16.6841 0.9631 -28.5066 -33.8967 110.1399 14.3298 -4.3777 25.4614 -11.4057 -8.1109 47.1419 4.9911 -1462.8556 -587.0058 -749.4781 5.9988 95.2998 7.1932 -3.4893 72.2867 -11.4817 -338.4153 -390.2323 -224.5937 -6.8407 30.3735 1.3824 0 -1177.4633357 4.309E-9 1.345E-5 2.2718609,3.0829041,-5.3547651,1.2805871,12.404222,0.7160144 C01 [X(C4H10N1O3P1S1)] -0.2547292 -0.4388955 -0.4331467 @ 0.000002384 0.000007918 -0.000017603 0.000011614 -0.000027986 0.000038357 -0.000020125 0.000019860 0.000022000 0.000004315 0.000011490 -0.000061232 0.000004415 -0.000006151 0.000006944 -0.000005343 0.000000181 -0.000007726 -0.000010210 -0.000016646 0.000018307 -0.000001651 -0.000004053 -0.000001302 0.000006475 -0.000002601 0.000000811 0.000002532 0.000010247 0.000001989 -0.000009994 0.000007813 0.000004076 0.000003762 -0.000006681 0.000013133 0.000001803 -0.000006916 0.000001451 -0.000006310 -0.000004142 0.000009353 -0.000001832 0.000000520 0.000002470 -0.000004976 0.000001313 0.000008138 -0.000006099 0.000007049 0.000002884 0.000007566 0.000007743 -0.000016476 0.000007709 0.000003109 -0.000010205 0.000013967 -0.000002068 -0.000015367 173.08646099999993 AuxInfo=1/0/N:8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20S1P4OOO1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s3;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000170606 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H10NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.08646099999993 0 1 AuxInfo=1/0/N:8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20S1P4OOO1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s3;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1800.inp" -scrdir="/scratch/" chk=000170606-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 000170606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000285 0.000083 0.148030 0.038414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.649345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.9328596316 136 304 136 48 48 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 0 173.08646099999993 AuxInfo=1/0/N:8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20S1P4OOO1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s3;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.071789 0.000000 3.287052 1.716220 0.000000 3.232457 1.733778 2.631469 0.000000 5.164411 3.197109 3.221066 3.217507 0.000000 3.159632 1.755180 2.660984 2.830126 2.348803 0.000000 4.545676 2.853793 3.245146 3.399436 1.252694 1.417946 0.000000 5.529296 4.163230 4.576831 4.853981 2.459175 2.456542 1.528291 0.000000 3.857948 2.744656 1.482435 3.133866 4.408614 4.072588 4.647461 6.029771 0.000000 3.523106 2.765693 4.027161 1.479329 4.264123 3.673630 4.314909 5.596120 4.430849 0.000000 3.082720 2.362258 3.377862 3.633410 3.240985 1.025027 2.106783 2.549561 4.770687 4.256325 0.000000 6.494404 4.979729 5.294508 5.391556 2.602669 3.363792 2.150801 1.099969 6.685911 6.095358 3.592455 0.000000 5.412840 4.385360 5.136399 5.120674 3.277898 2.648317 2.200542 1.104447 6.600584 5.615405 2.386237 1.798451 0.000000 5.772270 4.512957 4.647143 5.470483 3.054208 2.877443 2.167379 1.105706 6.099435 6.359632 2.825206 1.788539 1.790368 0.000000 4.282358 3.027665 2.130809 2.763148 4.419709 4.421722 4.871422 6.352202 1.102651 3.973956 5.234609 6.894658 6.926821 6.583694 0.000000 4.788853 3.634271 2.052511 4.089779 4.751766 4.696415 5.076728 6.364144 1.099488 5.453190 5.388899 6.961522 7.056111 6.287384 1.810327 0.000000 3.438918 2.977018 2.139207 3.558219 5.267849 4.490881 5.320007 6.650257 1.105878 4.637330 5.018161 7.413102 7.092571 6.689268 1.816871 1.809414 0.000000 2.978829 2.928991 4.298587 2.140121 5.103893 4.065660 4.977432 6.205364 4.573914 1.105579 4.461364 6.832953 6.117798 6.886364 4.232037 5.659533 4.511701 0.000000 3.896491 3.133774 4.555971 2.132932 4.103909 3.507275 4.020492 5.103602 5.224779 1.104718 3.982991 5.538774 4.981034 5.979689 4.858983 6.203145 5.493277 1.812082 0.000000 4.495785 3.645714 4.626629 2.052949 4.742333 4.591776 5.036992 6.361615 4.788636 1.099961 5.266919 6.731443 6.464338 7.161280 4.098323 5.763185 5.062635 1.813736 1.806444 0.000000 C4H10NO3PS 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 0 173.08646099999993 AuxInfo=1/0/N:8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:4.3,6.1,9.4,10.1/rA:20S1P4OOO1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s3;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.1632603 0.6590007 0.6256118 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= 3916 NPrTT= 18766 LenC2= 3650 LenP2D= 11634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.44D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1177.10402436342 -1176.56990264990 0.534121713521 -1177.14303232137 -0.573129671475 -1177.40458233745 -0.261550016077 -1177.44276690197 -0.038184564518 -1177.46111722497 -0.018350322996 -1177.46296572640 -0.001848501430 -1177.46334684828 -0.000381121888 -1177.46338389290 -0.000037044611 -1177.46339005150 -0.000006158608 -1177.46339131662 -0.000001265116 -1177.46334225982 0.000049056795 -1177.46334231715 -0.000000057320 -1177.46334240245 -0.000000085306 -1177.46334253275 -0.000000130299 -1177.46334254491 -0.000000012164 -1177.46334254589 -0.000000000971 -1177.46334254599 -0.000000000110 -1177.46334254600 -0.000000000004 -1177.46334254602 -0.000000000023 -1177.46334255 20 1.173334674848e+03 -4.327629531457e+03 1.204898654432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 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= 6.70D-15 1.59D-09 XBig12= 1.65D+02 5.04D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.70D-15 1.59D-09 XBig12= 5.62D+01 1.48D+00. 60 vectors produced by pass 2 Test12= 6.70D-15 1.59D-09 XBig12= 4.45D-01 7.95D-02. 60 vectors produced by pass 3 Test12= 6.70D-15 1.59D-09 XBig12= 3.46D-04 2.35D-03. 38 vectors produced by pass 4 Test12= 6.70D-15 1.59D-09 XBig12= 4.45D-08 3.79D-05. 6 vectors produced by pass 5 Test12= 6.70D-15 1.59D-09 XBig12= 4.05D-12 2.84D-07. 1 vectors produced by pass 6 Test12= 6.70D-15 1.59D-09 XBig12= 6.01D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.614 -9.480 97.506 -7.605 11.148 92.505 187.974 -49.183 190.458 -36.503 54.170 178.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.400S Wed Sep 6 07:20:43 2017 -88.06318 -76.51468 -18.80183 -18.80162 -18.75439 -14.05047 -10.02711 -9.95551 -9.95297 -9.91669 -7.66391 -6.48403 -5.69040 -5.67651 -5.67624 -4.70063 -4.70014 -4.69957 -0.97697 -0.96376 -0.93703 -0.85325 -0.70998 -0.67436 -0.64374 -0.63415 -0.56608 -0.53739 -0.47743 -0.46417 -0.44000 -0.41620 -0.41453 -0.40873 -0.39968 -0.39507 -0.38410 -0.36230 -0.35852 -0.33990 -0.30829 -0.29890 -0.26620 -0.26081 -0.25521 -0.22290 -0.21611 -0.21329 -0.07071 -0.05726 -0.00975 -0.00005 0.01187 0.06016 0.07207 0.08843 0.10178 0.11599 0.12232 0.13501 0.14834 0.16118 0.16340 0.16933 0.17629 0.18118 0.20348 0.22169 0.22437 0.24255 0.24647 0.25592 0.25948 0.28378 0.29883 0.30288 0.32659 0.35565 0.36747 0.42856 0.45802 0.46352 0.48547 0.50391 0.52197 0.54584 0.55786 0.58009 0.60426 0.61065 0.62792 0.67256 0.70565 0.73110 0.76114 0.80145 0.81771 0.83636 0.86327 0.86615 0.88246 0.90515 0.92385 0.96312 0.98492 1.01045 1.04149 1.05362 1.06357 1.08255 1.08821 1.10627 1.12401 1.19917 1.31902 1.48064 1.62509 1.72648 4.60281 4.66137 4.68545 5.12851 5.13641 5.20947 6.21602 7.27966 22.36905 22.48232 22.49182 22.59339 31.43731 41.41763 41.49656 41.53753 166.57641 191.46893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O N C C C C H H H H H H H H H H -0.252367 0.916474 -0.465580 -0.456792 -0.210879 -0.698154 0.323121 -0.769870 -0.475224 -0.479462 0.364599 0.267450 0.227564 0.254933 0.252622 0.246111 0.233588 0.244864 0.230971 0.246030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O O N C C C C -0.252367 0.916474 -0.465580 -0.456792 -0.210879 -0.333555 0.323121 -0.019922 0.257097 0.242403 0.00000 -2.35869334e-01 -6.22261250e-01 -4.17653234e-02 1.15613951e+02 -9.47954186e+00 9.75056919e+01 -7.60513985e+00 1.11482307e+01 9.25052220e+01 -16.3560 -8.1981 -0.0028 -0.0023 -0.0011 7.7533 34.3491 52.3971 62.0021 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 33.5112 52.3605 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