Gaussian 09 GINC-KIMIK2024 CBGUSER 000175664 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:11,13,8,12,7,5,3,9,4,6,10,1,2/CRV:2.2,4.2,11.3,13.1/rA:31OO1CCCCCCCC3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s1s2s6;s8;s9;s12;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25721.inp" -scrdir="/scratch/" chk=000175664.chk nprocshared=4 mem=7500MB #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 000175664 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 13 10 30 10 4 5 14 15 6 16 17 7 18 19 9 10 20 8 21 22 11 23 24 12 25 26 27 28 29 13 31 1.3586 0.9809 1.224 1.5343 1.5324 1.0969 1.0957 1.5428 1.0968 1.0969 1.5319 1.0976 1.0974 1.5384 1.5243 1.0987 1.5287 1.097 1.0971 1.5209 1.0961 1.0962 1.4719 1.0972 1.0967 1.0946 1.0945 1.0946 1.2005 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 9 9 10 5 5 5 8 8 21 7 7 7 11 11 23 6 6 6 12 12 25 1 1 2 8 8 8 27 27 28 1 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 30 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 2 6 6 27 28 29 28 29 29 111.8538 113.3523 109.3761 110.1545 108.8736 108.1471 106.7124 112.2732 108.474 109.0583 110.5166 109.3187 107.0515 115.8587 108.681 108.465 108.3321 108.7855 106.3099 112.0332 111.8722 107.2123 110.1754 108.1154 107.1969 113.5119 108.84 108.8839 109.2302 109.4298 106.7206 111.3718 109.7946 109.7766 109.2805 109.2673 107.2561 113.4676 109.2604 109.3214 108.6808 109.3017 106.5772 122.823 112.1515 125.0212 111.011 110.2439 111.0071 108.0738 108.3284 108.0702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 9 12 9 12 12 13 12 13 13 31 13 31 2 24 2 24 -1 -1 -2 -2 180.2366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9626 179.9478 179.9738 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 30 30 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 10 10 10 20 20 20 4 4 9 9 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 2 6 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 10 20 9 10 20 9 10 20 8 21 22 8 21 22 8 21 22 12 25 26 12 25 26 12 25 26 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 -0.2826 -179.559 -179.2371 58.3407 -57.9233 -57.546 -179.9682 63.7678 59.4414 -62.9808 -179.2448 -175.9861 -53.7887 61.3898 62.0421 -175.7606 -60.582 -53.5438 68.6535 -176.1679 175.3042 -60.4053 56.8454 -63.4382 60.8523 178.103 54.1398 178.4303 -64.319 -177.7476 -55.8796 60.0966 59.8703 -178.2617 -62.2855 -55.2928 66.5752 -177.4486 62.2114 -176.3504 -60.0696 -63.0188 58.4193 174.7002 -179.8664 -58.4282 57.8526 146.6088 -32.6487 -88.0692 92.6732 29.3488 -149.9087 -179.6545 59.1683 -58.506 58.695 -62.4823 179.8435 -57.8021 -178.9793 63.3464 -60.2619 -179.9889 60.291 61.2151 -58.512 -178.232 178.2925 58.5655 -61.1546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5879 LenP2D= 19450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.54D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00261 0.00311 0.00325 0.00342 0.00377 0.00386 0.00489 0.02206 0.02976 0.03241 0.03423 0.03458 0.03471 0.03546 0.03556 0.03590 0.04092 0.04690 0.04775 0.04800 0.04818 0.04862 0.04940 0.05184 0.05414 0.05540 0.05624 0.06159 0.07791 0.08040 0.08284 0.08395 0.08421 0.08465 0.08500 0.12191 0.12225 0.12271 0.12276 0.12299 0.14487 0.15811 0.16000 0.16011 0.16073 0.16261 0.17219 0.18407 0.21475 0.21581 0.21914 0.21998 0.22464 0.23206 0.23471 0.25184 0.27573 0.28459 0.29123 0.29226 0.29457 0.29584 0.30470 0.32525 0.33700 0.33795 0.33956 0.33982 0.33999 0.34011 0.34025 0.34041 0.34085 0.34097 0.34117 0.34228 0.34282 0.34307 0.34433 0.34721 0.35249 0.37884 0.44899 0.50980 0.90616 1.05253 RFO step: Lambda=-3.38308162D-07. 1 2 3 0.00229665 0.00000282 0.00000000 0.00000198 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.66015 1.88116 2.35881 2.92044 2.91958 2.09961 2.09251 2.91767 2.09025 2.09578 2.92009 2.09721 2.09885 2.96671 2.88504 2.09587 2.92074 2.09854 2.09778 2.91807 2.09652 2.09602 2.78545 2.08959 2.09230 2.09119 2.08948 2.09085 2.33018 2.03078 1.90491 1.96617 1.91172 1.90704 1.90599 1.90376 1.86648 1.98399 1.91302 1.90644 1.90264 1.88791 1.86608 1.97481 1.90393 1.91183 1.90674 1.90722 1.85551 1.97213 1.95203 1.91535 1.91164 1.84737 1.85903 1.97823 1.90941 1.90612 1.90586 1.90593 1.85419 1.97189 1.90632 1.90461 1.91141 1.91152 1.85438 1.98954 1.89935 1.87931 1.90974 1.90908 1.87319 2.12172 1.93125 2.23019 1.93709 1.94672 1.93644 1.88140 1.87813 1.88129 3.14581 3.13676 3.13000 3.13591 -0.02146 3.11391 -3.12945 1.01984 -1.01935 -1.00443 -3.13832 1.10567 1.03485 -1.09904 -3.13824 3.13798 -1.01897 1.00541 1.00972 3.13595 -1.12286 -1.02446 1.10178 3.12616 2.90350 -1.21291 0.84630 -1.24007 0.92671 2.98592 0.78304 2.94982 -1.27416 3.12916 -1.02261 1.00007 1.00451 3.13592 -1.12459 -1.01887 1.11254 3.13522 1.06012 -3.08630 -1.06116 -1.12863 1.00813 3.03327 -3.12649 -0.98973 1.03541 2.96349 -0.18482 -1.11942 2.01546 0.87093 -2.27737 -3.13921 1.01201 -1.00834 1.01059 -1.12137 3.14146 -1.01001 3.14121 1.12086 -1.03960 -3.13785 1.04767 1.08951 -1.00874 -3.10640 3.11659 1.01834 -1.07932 -0.00006 0.00003 0.00026 -0.00004 0.00002 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00012 0.00005 0.00011 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00010 -0.00010 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00005 0.00003 0.00004 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00001 -0.00004 0.00001 0.00004 -0.00003 0.00004 -0.00007 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00029 -0.00015 -0.00007 0.00000 -0.00002 -0.00002 0.00006 -0.00002 -0.00002 -0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00011 0.00000 0.00002 0.00000 -0.00006 -0.00008 -0.00013 -0.00014 0.00018 -0.00015 0.00022 0.00003 0.00010 -0.00001 -0.00007 0.00000 -0.00002 -0.00001 0.00012 -0.00014 0.00009 -0.00008 0.00000 0.00002 0.00008 -0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00005 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00012 -0.00001 -0.00003 0.00000 -0.00004 -0.00005 0.00002 -0.00004 0.00000 0.00003 0.00005 0.00002 -0.00004 -0.00003 -0.00004 -0.00030 -0.00060 -0.00002 0.00004 0.00009 -0.00053 -0.00040 -0.00002 -0.00008 -0.00033 0.00005 -0.00001 -0.00041 -0.00003 -0.00009 -0.00026 -0.00020 -0.00026 -0.00034 -0.00028 -0.00033 -0.00021 -0.00015 -0.00021 0.00239 0.00227 0.00226 0.00201 0.00189 0.00188 0.00209 0.00197 0.00196 -0.00001 -0.00001 -0.00003 -0.00006 -0.00006 -0.00008 -0.00004 -0.00004 -0.00006 -0.00030 -0.00022 -0.00030 -0.00014 -0.00006 -0.00014 -0.00012 -0.00004 -0.00012 0.00005 -0.00062 0.00004 -0.00063 0.00001 -0.00066 -0.00001 -0.00004 0.00003 -0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00038 0.00007 0.00033 -0.00013 0.00001 -0.00004 0.00004 0.00015 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00045 0.00008 0.00005 0.00005 0.00001 0.00000 -0.00005 0.00004 0.00004 0.00007 0.00001 0.00009 0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00031 -0.00021 0.00003 -0.00002 0.00002 0.00016 0.00003 0.00014 0.00006 0.00007 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0.00029 -0.00012 0.00005 -0.00007 0.00008 0.00008 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00016 -0.00006 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00007 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00035 -0.00010 0.00004 0.00000 0.00002 0.00010 -0.00004 0.00001 -0.00009 0.00025 -0.00034 0.00014 0.00002 0.00008 0.00002 -0.00014 0.00005 -0.00007 0.00006 -0.00002 -0.00060 0.00036 0.00046 0.00010 -0.00026 -0.00004 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00013 -0.00012 -0.00007 0.00006 0.00007 -0.00010 0.00039 0.00019 -0.00011 -0.00016 -0.00015 -0.00020 -0.00006 0.00041 -0.00035 0.00000 0.00000 0.00004 0.00002 -0.00008 0.00002 0.00049 -0.00108 -0.00008 -0.00031 0.00028 -0.00038 0.00055 0.00104 0.00092 0.00052 0.00102 0.00090 0.00049 0.00099 0.00086 0.00032 0.00046 0.00046 0.00034 0.00047 0.00047 0.00032 0.00045 0.00046 0.00278 0.00291 0.00244 0.00243 0.00256 0.00208 0.00236 0.00248 0.00201 0.00136 0.00130 0.00133 0.00124 0.00118 0.00121 0.00118 0.00113 0.00115 -0.00061 -0.00041 -0.00060 -0.00016 0.00004 -0.00015 -0.00012 0.00008 -0.00011 -0.00085 -0.00156 -0.00097 -0.00168 -0.00077 -0.00149 0.00001 -0.00007 0.00015 0.00008 -0.00001 0.00022 0.00007 -0.00002 0.00020 0.00003 0.00001 -0.00005 0.00002 -0.00001 -0.00006 -0.00002 -0.00005 -0.00010 2.65994 1.88124 2.35911 2.92032 2.91964 2.09954 2.09259 2.91775 2.09025 2.09579 2.92010 2.09717 2.09881 2.96655 2.88498 2.09585 2.92079 2.09853 2.09777 2.91807 2.09654 2.09604 2.78546 2.08961 2.09237 2.09119 2.08944 2.09085 2.33020 2.03080 1.90456 1.96607 1.91175 1.90704 1.90601 1.90386 1.86644 1.98400 1.91294 1.90669 1.90230 1.88805 1.86610 1.97489 1.90395 1.91170 1.90679 1.90715 1.85556 1.97211 1.95143 1.91571 1.91210 1.84747 1.85877 1.97819 1.90938 1.90617 1.90586 1.90594 1.85420 1.97202 1.90620 1.90454 1.91147 1.91159 1.85428 1.98994 1.89954 1.87921 1.90958 1.90893 1.87299 2.12166 1.93166 2.22984 1.93709 1.94672 1.93647 1.88142 1.87805 1.88131 3.14630 3.13568 3.12992 3.13560 -0.02117 3.11353 -3.12890 1.02089 -1.01843 -1.00390 -3.13730 1.10657 1.03534 -1.09805 -3.13737 3.13831 -1.01851 1.00587 1.01005 3.13642 -1.12238 -1.02413 1.10223 3.12662 2.90628 -1.21000 0.84874 -1.23764 0.92927 2.98800 0.78540 2.95230 -1.27215 3.13052 -1.02131 1.00140 1.00575 3.13710 -1.12337 -1.01769 1.11366 3.13637 1.05950 -3.08671 -1.06176 -1.12880 1.00818 3.03313 -3.12662 -0.98965 1.03531 2.96264 -0.18638 -1.12039 2.01377 0.87016 -2.27886 -3.13919 1.01194 -1.00819 1.01067 -1.12138 -3.14151 -1.00995 3.14119 1.12106 -1.03957 -3.13784 1.04762 1.08953 -1.00875 -3.10646 3.11657 1.01830 -1.07942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000034 0.007341 0.002297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.876132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 13 10 30 10 4 5 14 15 6 16 17 7 18 19 9 10 20 8 21 22 11 23 24 12 25 26 27 28 29 13 31 1.4077 0.9955 1.2482 1.5454 1.545 1.1111 1.1073 1.544 1.1061 1.109 1.5452 1.1098 1.1107 1.5699 1.5267 1.1091 1.5456 1.1105 1.1101 1.5442 1.1094 1.1092 1.474 1.1058 1.1072 1.1066 1.1057 1.1064 1.2331 1.0746 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 9 9 10 5 5 5 8 8 21 7 7 7 11 11 23 6 6 6 12 12 25 1 1 2 8 8 8 27 27 28 1 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 30 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 2 6 6 27 28 29 28 29 29 109.1433 112.6533 109.5334 109.2656 109.2052 109.0776 106.9415 113.674 109.6082 109.2308 109.013 108.1691 106.9187 113.1483 109.0869 109.5401 109.248 109.2756 106.3126 112.9947 111.8433 109.7415 109.5286 105.8466 106.5146 113.3441 109.4012 109.2123 109.198 109.2016 106.2375 112.9809 109.2241 109.1262 109.5159 109.5217 106.2481 113.9925 108.8248 107.6766 109.4202 109.3824 107.3259 121.5656 110.6526 127.7807 110.9872 111.5391 110.9497 107.7963 107.6091 107.7899 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 9 12 9 12 13 12 13 31 13 2 24 2 -1 -1 -2 180.2414 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 179.7234 179.3359 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 30 30 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 10 10 10 20 20 20 4 4 9 9 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 2 6 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 10 20 9 10 20 9 10 20 8 21 22 8 21 22 8 21 22 12 25 26 12 25 26 12 25 26 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 -1.2294 178.4138 -179.3043 58.4328 -58.4046 -57.5495 -179.8124 63.3503 59.2926 -62.9703 -179.8076 179.7931 -58.3826 57.6057 57.8525 179.6767 -64.3349 -58.697 63.1273 179.1156 166.3581 -69.4944 48.4894 -71.0507 53.0968 171.0806 44.8648 169.0123 -73.0039 179.2878 -58.5914 57.2999 57.5539 179.6747 -64.434 -58.3772 63.7436 179.6349 60.7403 -176.832 -60.8 -64.6659 57.7618 173.7938 -179.135 -56.7072 59.3247 169.7955 -10.5892 -64.1381 115.4772 49.9008 -130.4839 -179.8634 57.9839 -57.7736 57.9027 -64.25 -180.0075 -57.8695 179.9778 64.2203 -59.5647 -179.7855 60.0272 62.4243 -57.7965 -177.9838 178.5677 58.3469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:11,13,8,12,7,5,3,9,4,6,10,1,2/CRV:2.2,4.2,11.3,13.1/rA:31OO1CCCCCCCC3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s1s2s6;s8;s9;s12;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268616 0.000000 3.976662 3.268753 0.000000 3.668860 2.913084 1.534312 0.000000 5.479333 4.451106 1.532353 2.562441 0.000000 2.393952 2.441930 2.555120 1.542775 3.932886 0.000000 6.277929 5.341692 2.596594 3.955624 1.531856 5.151054 0.000000 7.760155 6.660961 3.952965 5.120898 2.559696 6.466832 1.528724 0.000000 3.183762 3.290530 3.922127 2.554898 5.115473 1.538386 6.476191 7.673898 0.000000 1.358595 1.223976 3.046469 2.540834 4.468278 1.524308 5.439568 6.844132 2.511511 0.000000 8.677572 7.677943 5.115269 6.435742 3.900785 7.669872 2.518880 1.520913 8.976351 7.892772 0.000000 3.943316 3.286191 4.504687 3.061982 5.482326 2.517296 6.897244 7.970898 1.471946 3.023448 9.327270 0.000000 4.816351 3.743756 5.247481 3.863355 6.039185 3.577251 7.444673 8.401646 2.672413 3.832046 9.773077 1.200472 0.000000 3.984929 3.888348 1.096872 2.161929 2.153752 2.772829 2.857527 4.253443 4.178603 3.376004 5.266027 5.056476 5.951360 0.000000 3.573074 2.654682 1.095665 2.170954 2.143462 2.799265 2.781903 4.222983 4.249722 2.693907 5.201028 4.709479 5.365327 1.759207 0.000000 4.114063 2.749189 2.150253 1.096803 2.778757 2.183858 4.197435 5.208461 2.837289 2.804637 6.570637 2.776287 3.264488 3.057649 2.504544 0.000000 4.492466 3.967248 2.157870 1.096903 2.784661 2.168648 4.245415 5.227104 2.745861 3.481139 6.616771 3.344082 4.168104 2.507694 3.068938 1.764011 0.000000 5.787351 4.353776 2.151838 2.746896 1.097645 4.195114 2.146884 2.787356 5.213978 4.618498 4.186506 5.278103 5.626079 3.053356 2.515655 2.510286 3.046313 0.000000 6.054217 5.214414 2.148898 2.802547 1.097449 4.221631 2.152607 2.758927 5.227022 5.065390 4.175137 5.672785 6.275386 2.468528 3.043695 3.137111 2.576583 1.756646 0.000000 2.441074 3.230678 2.736272 2.142527 4.166074 1.098686 5.236036 6.602342 2.150539 2.126244 7.717763 3.437334 4.571714 2.498042 3.082316 3.063397 2.491523 4.679049 4.344759 0.000000 6.261128 5.715960 2.810426 4.258275 2.152995 5.273668 1.097023 2.155267 6.660725 5.615646 2.743888 7.294128 7.979440 2.631729 3.061662 4.743093 4.475842 3.050428 2.513012 5.127951 0.000000 6.052685 4.980196 2.842735 4.238226 2.153597 5.281841 1.097073 2.157860 6.671304 5.256311 2.739904 7.004375 7.486169 3.225369 2.585341 4.360947 4.768174 2.477839 3.054658 5.449380 1.760551 0.000000 8.165551 7.196876 4.231313 5.251947 2.803035 6.644534 2.161756 1.096053 7.750782 7.245156 2.148341 8.113942 8.590117 4.409855 4.743407 5.424702 5.127429 3.140279 2.552217 6.706689 2.502500 3.065463 0.000000 8.006429 6.624345 4.250080 5.230242 2.797685 6.647479 2.161609 1.096164 7.754710 6.967978 2.148255 7.847304 8.125378 4.787782 4.449453 5.086151 5.378184 2.576712 3.080221 6.953798 3.063601 2.511005 1.765138 0.000000 2.936709 3.639993 4.710069 3.495733 6.026261 2.164234 7.304003 8.580763 1.097159 2.730079 9.821036 2.098789 3.196956 4.823873 4.915479 3.840973 3.738866 6.190534 6.178074 2.461063 7.398958 7.436462 8.685576 8.713466 0.000000 4.082356 4.266322 4.187898 2.790997 5.221607 2.164641 6.636139 7.730926 1.096652 3.457884 9.084389 2.106277 3.205360 4.328365 4.754726 3.195338 2.530943 5.387833 5.100310 2.457994 6.766484 7.000598 7.651800 7.853964 1.758683 0.000000 8.700764 7.975952 5.261026 6.658190 4.214373 7.786659 2.780461 2.169162 9.143065 8.049647 1.094638 9.655551 10.215830 5.182155 5.390366 6.962092 6.797203 4.740604 4.399210 7.679426 2.552376 3.098406 2.504679 3.066732 9.925460 9.211556 0.000000 9.703153 8.615266 6.040242 7.272398 4.710489 8.582875 3.469927 2.159418 9.825514 8.864388 1.094498 10.110746 10.494962 6.230171 6.185725 7.338939 7.369501 4.871262 4.847783 8.663648 3.746754 3.745065 2.475798 2.475994 10.714743 9.879077 1.771876 0.000000 8.551245 7.460864 5.276485 6.641140 4.210902 7.789444 2.780636 2.169120 9.146587 7.800087 1.094648 9.431452 9.826138 5.509419 5.132540 6.700280 6.989392 4.385607 4.726848 7.897642 3.107673 2.548313 3.066719 2.504093 9.950244 9.381192 1.774850 1.771844 0.000000 0.980909 2.390105 4.581559 4.416949 6.024944 3.267357 6.688775 8.172535 4.017779 1.949384 8.991683 4.563312 5.280242 4.655648 3.974770 4.726644 5.327393 6.266955 6.714113 3.397469 6.705343 6.310438 8.682407 8.381338 3.727284 4.981516 9.038976 10.030639 8.749088 0.000000 5.691286 4.390552 6.030664 4.717817 6.675987 4.575774 8.049295 8.902018 3.737371 4.691599 10.269688 2.265431 1.064959 6.823812 6.087203 3.960025 5.027379 6.117527 6.940758 5.600956 8.681029 8.039785 9.124101 8.506690 4.218189 4.226919 10.799982 10.934641 10.280771 6.045648 0.000000 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85943 0.95172 0.86803 1.23538 1.04066 1.20190 0.47142 0.23681 0.40340 1.13249 0.85918 0.97507 0.84053 1.05120 1.26166 1.08432 0.36690 0.43569 0.20169 1.17425 0.81419 0.72332 0.61560 0.86477 0.88788 0.92662 0.04246 0.15224 0.18778 1.17426 0.81418 0.72288 0.63600 0.85137 0.88383 0.94039 0.04919 0.13777 0.21872 1.17426 0.81419 0.72467 0.60742 0.86791 0.88510 0.92071 0.04372 0.14820 0.19489 1.17428 0.81404 0.72627 0.59256 0.87306 0.87835 0.89388 0.00741 0.06556 0.11571 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2.529391 0.000000 9.239026 7.731182 5.155268 6.496792 3.961014 7.741330 2.576225 1.544174 9.062336 8.096994 0.000000 3.660438 3.648026 4.608469 3.106250 5.555675 2.553265 7.009223 8.090133 1.473998 3.066901 9.502170 0.000000 4.542598 4.181443 5.407546 3.935816 6.158705 3.643966 7.638479 8.585388 2.707028 3.908709 10.035361 1.233078 0.000000 4.491311 3.930052 1.111064 2.184271 2.179623 2.818283 2.805902 4.252674 4.192433 3.563162 5.273184 5.117261 6.068347 0.000000 3.995363 2.641745 1.107307 2.178011 2.175179 2.826160 2.809061 4.246084 4.337861 2.837665 5.270299 4.897344 5.634009 1.782580 0.000000 4.078731 2.708367 2.181550 1.106115 2.805648 2.172572 4.249008 5.275126 2.922142 2.726648 6.679344 2.881691 3.394501 3.098349 2.528998 0.000000 4.569929 3.974882 2.178849 1.109041 2.800689 2.163720 4.241422 5.273442 2.702880 3.477239 6.676146 3.239352 4.071302 2.533346 3.091739 1.779733 0.000000 6.039884 4.305429 2.177146 2.798439 1.109797 4.245206 2.179474 2.807923 5.328922 4.674426 4.247298 5.434200 5.828056 3.093515 2.520892 2.575518 3.128157 0.000000 6.384854 5.198081 2.183663 2.799763 1.110665 4.241938 2.180476 2.815144 5.209372 5.150639 4.253750 5.626136 6.238534 2.540162 3.093895 3.126897 2.569962 1.776979 0.000000 2.555347 3.203263 2.753493 2.184196 4.212589 1.109085 5.220636 6.642935 2.155364 2.126856 7.759053 3.454908 4.625930 2.529405 3.044616 3.087701 2.585458 4.745184 4.439120 0.000000 6.847786 5.786973 2.814638 4.251022 2.181979 5.290758 1.110498 2.179644 6.645078 5.825463 2.802648 7.356960 8.122353 2.583792 3.146333 4.788174 4.435328 3.096475 2.535077 5.112180 0.000000 6.516622 4.991441 2.801381 4.243171 2.179235 5.284373 1.110098 2.179395 6.731127 5.399094 2.802287 7.204451 7.805801 3.120429 2.574677 4.442218 4.775012 2.535882 3.095416 5.370256 1.776213 0.000000 8.606184 7.182322 4.255131 5.273712 2.810849 6.686638 2.179190 1.109429 7.773532 7.372367 2.181726 8.140581 8.643902 4.451537 4.783608 5.453428 5.156876 3.129696 2.586923 6.792624 2.534379 3.094017 0.000000 8.343651 6.557309 4.244905 5.266107 2.807559 6.680133 2.177725 1.109168 7.845853 7.039019 2.181606 8.002012 8.346450 4.781235 4.427276 5.151473 5.450481 2.575965 3.136865 6.987211 3.093210 2.532428 1.774737 0.000000 2.590972 3.853328 4.757746 3.533580 6.069909 2.192633 7.328451 8.639001 1.105765 2.738311 9.901722 2.116423 3.242151 4.843047 4.988308 3.904515 3.720814 6.294781 6.181173 2.445158 7.388967 7.475263 8.720941 8.792705 0.000000 3.901319 4.455338 4.167985 2.822466 5.202431 2.178555 6.567662 7.718937 1.107196 3.469935 9.068416 2.117022 3.248178 4.235192 4.771925 3.315285 2.482170 5.487845 5.025415 2.445868 6.612990 6.963561 7.604080 7.909410 1.782640 0.000000 9.348899 8.073459 5.315043 6.716135 4.283428 7.863977 2.841554 2.198430 9.200507 8.301315 1.106608 9.796169 10.440990 5.198327 5.495909 7.068092 6.835017 4.811629 4.475837 7.726037 2.614601 3.162024 2.549913 3.108276 9.984705 9.137099 0.000000 10.246714 8.659514 6.095923 7.351144 4.780947 8.670113 3.539780 2.204712 9.929683 9.061569 1.105705 10.288651 10.749169 6.264224 6.258594 7.456907 7.455417 4.935862 4.942652 8.736602 3.818296 3.819805 2.528004 2.531430 10.814718 9.895482 1.787484 0.000000 9.112152 7.524218 5.311192 6.713424 4.283729 7.862824 2.844510 2.197820 9.265695 8.010024 1.106429 9.683267 10.196452 5.490289 5.192215 6.838785 7.062951 4.470215 4.817807 7.903888 3.167773 2.617765 3.107856 2.545395 10.052108 9.397459 1.785936 1.787266 0.000000 0.995468 2.390819 4.960240 4.503611 6.391715 3.282664 7.207936 8.649367 3.830426 1.972717 9.613500 4.309275 5.014204 5.173067 4.408076 4.658184 5.391767 6.500421 7.047868 3.490363 7.364960 6.832194 9.147592 8.723047 3.450881 4.834781 9.770952 10.623649 9.378296 0.000000 5.421163 4.852903 6.216982 4.799360 6.820110 4.650599 8.293925 9.127420 3.781653 4.778907 10.591165 2.307707 1.074644 6.966717 6.397174 4.095721 4.933728 6.344688 6.906013 5.666327 8.872022 8.437628 9.192199 8.773223 4.272351 4.281545 11.080477 11.241411 10.734545 5.771194 0.000000 1.4162783 0.2627241 0.2422251 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5848 LenP2D= 19273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.53D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.205742127823 -579.334715830285 -0.128973702462 -579.434886087873 -0.100170257589 -578.718137142676 0.716748945198 -579.513653018159 -0.795515875484 -579.574661395641 -0.061008377482 -579.581350500184 -0.006689104543 -579.581709779381 -0.000359279197 -579.581731646200 -0.000021866818 -579.581781887335 -0.000050241135 -579.581779398380 0.000002488954 -579.581782393169 -0.000002994788 -579.581782400709 -0.000000007540 -579.581782414201 -0.000000013492 -579.581782416553 -0.000000002352 -579.581782416620 -0.000000000067 -579.581782416639 -0.000000000019 -579.581782417 17 5.772807660916e+02 -2.885652140442e+03 9.613149054606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 983040000 MDV= 886866138 LenX= 886866138 LenY= 886838141 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39812077e-02 -2.70306964e-01 6.64918228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012200192 -0.019199768 0.023096648 0.007586488 0.004386902 -0.041057094 0.005106089 -0.001085914 -0.000042386 0.002564362 -0.005953839 -0.006819482 -0.001326483 0.004733499 0.000190224 0.010654581 -0.001041739 0.002852639 -0.007506797 0.000689677 0.002196317 -0.002934302 -0.003232043 0.000005262 -0.009257632 0.002924348 -0.004906816 0.008384634 0.021823223 0.022458343 0.005648928 0.002192992 -0.000886805 0.015715992 -0.034460961 0.050373402 -0.015796576 0.034282471 -0.046000160 0.001103980 -0.005595390 0.007360677 -0.002662834 -0.005084090 -0.005904394 -0.003606072 0.002788165 -0.004790822 -0.001503392 0.004466754 0.006266635 -0.001673061 0.005509251 -0.005992546 0.001511891 0.006370167 0.006146146 -0.002704185 -0.003672439 0.005004454 0.002243487 -0.006139189 0.005925274 0.000057327 -0.005408310 -0.006249495 -0.000391409 0.005639246 0.005978048 -0.002132390 0.005930384 -0.005176665 -0.005421803 -0.003769408 0.002268337 0.002292254 0.003448064 0.005126100 0.001854904 -0.005117955 0.005037734 0.007684784 0.002326987 -0.001149854 0.000155810 -0.004726291 -0.005585043 -0.001914717 -0.006484223 -0.010162132 -0.001533665 0.003459431 -0.005562546 0.050373402 0.011856159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.591420744167 -579.591522557126 -0.000101812959 -579.591521575369 0.000000981757 -579.591493546735 0.000028028634 -579.591492634353 0.000000912381 -579.591493868156 -0.000001233803 -579.591493869742 -0.000000001586 -579.591493876351 -0.000000006609 -579.591493877366 -0.000000001014 -579.591493877543 -0.000000000177 -579.591493877536 0.000000000007 -579.591493878 11 5.765210251146e+02 -2.863274934136e+03 9.505844860354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 983040000 MDV= 886866138 LenX= 886866138 LenY= 886838141 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812418 -18.770451 -10.038798 -9.935533 -9.933968 -9.915123 -9.902600 -9.894767 -9.886187 -9.884532 -9.883864 -9.882358 -9.876241 -1.018325 -0.938781 -0.761094 -0.720452 -0.694649 -0.671994 -0.634396 -0.616483 -0.577228 -0.530455 -0.513813 -0.507192 -0.484093 -0.457266 -0.423044 -0.420823 -0.414670 -0.406892 -0.391956 -0.378646 -0.371087 -0.366995 -0.352052 -0.345664 -0.329694 -0.324289 -0.317901 -0.301747 -0.292593 -0.282949 -0.276831 -0.274739 -0.269065 -0.264829 -0.241921 -0.236383 -0.231550 -0.057307 0.003287 0.011538 0.036100 0.087837 0.090408 0.095976 0.100359 0.108631 0.112097 0.123509 0.129158 0.139799 0.147581 0.152326 0.155377 0.157607 0.170259 0.173932 0.177015 0.181440 0.188737 0.190893 0.197511 0.204887 0.208347 0.216776 0.222070 0.231281 0.239525 0.244103 0.246795 0.257752 0.271121 0.280377 0.281541 0.291095 0.303299 0.310208 0.320523 0.331593 0.336069 0.348484 0.358175 0.371718 0.380958 0.383014 0.392755 0.408044 0.426635 0.432248 0.436802 0.466862 0.476849 0.483211 0.488514 0.500103 0.502514 0.512132 0.539361 0.546743 0.554571 0.569780 0.596549 0.631233 0.689687 0.702844 0.720556 0.759562 0.796571 0.820913 0.840283 0.849245 0.862533 0.893406 0.914926 0.924998 0.955573 0.962987 0.967433 0.993217 1.001232 1.015393 1.039135 1.042554 1.086925 1.094528 1.108886 1.122465 1.127973 1.160376 1.179368 1.182678 1.198352 1.244273 1.264885 1.273184 1.310364 1.354680 1.408858 1.523659 1.598542 1.728265 22.350168 22.448706 22.509593 22.572570 22.605461 22.629952 22.650436 22.668948 22.684908 22.695277 22.757784 41.458452 41.541387 29.116048 29.116856 15.957333 15.957351 15.957091 15.953147 15.955513 15.957357 15.957792 15.958934 15.958141 15.958241 15.957734 2.510143 2.859030 1.420889 1.347709 1.501548 1.576909 1.488860 1.658398 1.527036 1.615274 1.325872 1.250703 1.318364 1.226798 1.704494 1.179668 1.103112 1.747491 1.014078 1.342988 1.063338 1.397709 1.272725 1.528116 1.670092 1.343292 1.223491 1.157241 1.211070 1.714510 1.201787 1.655680 1.090763 1.470982 1.575638 1.209743 1.993436 2.256984 1.339976 1.318182 1.559517 1.106796 1.053141 1.353286 1.095960 1.171453 1.024012 1.769036 1.135510 1.476850 0.991863 1.219851 1.334731 1.122352 1.249645 1.229366 1.164511 0.854219 1.104081 1.522625 1.282401 1.154926 1.453961 1.459720 1.395375 1.415512 1.318092 1.406855 1.496850 1.695949 1.339559 1.420602 1.324609 1.532636 1.812085 1.065383 1.254357 1.341981 1.770151 1.580607 2.043702 1.629419 1.665474 1.835773 1.977246 1.893616 1.684391 1.703090 2.227582 1.975412 2.204904 2.422443 2.341557 2.508206 2.297136 1.722224 2.041421 1.535024 2.066044 1.693209 2.236195 2.158698 2.302131 2.400348 2.375837 2.291442 2.791570 2.808294 2.841136 3.393860 3.026349 2.919869 2.952387 2.970506 3.014213 3.089100 3.009783 3.070094 2.519755 3.005069 3.065569 2.806180 2.571981 2.568120 2.723207 2.693165 2.652966 2.629929 2.609333 2.579741 2.566642 2.712149 2.759899 2.987163 2.863591 3.166016 2.803564 2.912353 4.809008 5.189008 57.390730 57.382486 57.413459 57.413967 57.409119 57.399901 57.389011 57.379103 57.377300 57.374013 57.439398 105.853824 105.840920 5.765210251146D+02 PT1915.100S 2017-09-21T08:20:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.401031 -0.208731 -0.389108 -0.428601 -0.381075 -0.141111 -0.362287 -0.367625 -0.555960 0.136363 -0.701181 0.248286 -0.518210 0.186964 0.223644 0.249445 0.201211 0.198039 0.187786 0.243994 0.188762 0.195571 0.199717 0.202125 0.251775 0.244722 0.211373 0.217566 0.213142 0.377002 0.277432 0.00000 -9.91512 -9.90260 -9.89477 -9.88619 -9.88453 -9.88386 -9.88236 -9.87624 -1.01832 -0.93878 -0.76109 -0.72045 -0.69465 -0.67199 -0.63440 -0.61648 -0.57723 -0.53046 -0.51381 -0.50719 -0.48409 -0.45727 -0.42304 -0.42082 -0.41467 -0.40689 -0.39196 -0.37865 -0.37109 -0.36700 -0.35205 -0.34566 -0.32969 -0.32429 -0.31790 -0.30175 -0.29259 -0.28295 -0.27683 -0.27474 -0.26907 -0.26483 -0.24192 -0.23638 -0.23155 -0.05731 0.00329 0.01154 0.03610 0.08784 0.09041 0.09598 0.10036 0.10863 0.11210 0.12351 0.12916 0.13980 0.14758 0.15233 0.15538 0.15761 0.17026 0.17393 0.17702 0.18144 0.18874 0.19089 0.19751 0.20489 0.20835 0.21678 0.22207 0.23128 0.23953 0.24410 0.24680 0.25775 0.27112 0.28038 0.28154 0.29110 0.30330 0.31021 0.32052 0.33159 0.33607 0.34848 0.35817 0.37172 0.38096 0.38301 0.39275 0.40804 0.42664 0.43225 0.43680 0.46686 0.47685 0.48321 0.48851 0.50010 0.50251 0.51213 0.53936 0.54674 0.55457 0.56978 0.59655 0.63123 0.68969 0.70284 0.72056 0.75956 0.79657 0.82091 0.84028 0.84924 0.86253 0.89341 0.91493 0.92500 0.95557 0.96299 0.96743 0.99322 1.00123 1.01539 1.03914 1.04255 1.08693 1.09453 1.10889 1.12247 1.12797 1.16038 1.17937 1.18268 1.19835 1.24427 1.26488 1.27318 1.31036 1.35468 1.40886 1.52366 1.59854 1.72826 22.35017 22.44871 22.50959 22.57257 22.60546 22.62995 22.65044 22.66895 22.68491 22.69528 22.75778 41.45845 41.54139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81242 -18.77045 -10.03880 -9.93553 -9.93397 -9.91512 -9.90260 -9.89477 -9.88619 -9.88453 -9.88386 -9.88236 -9.87624 -1.01832 -0.93878 -0.76109 -0.72045 -0.69465 -0.67199 -0.63440 -0.61648 -0.57723 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85936 0.95302 0.89448 1.16577 1.09925 1.17838 0.40719 0.33408 0.40471 1.13254 0.85914 0.97807 0.85190 1.11686 1.19107 1.06638 0.37864 0.42110 0.22382 1.17429 0.81421 0.72233 0.62793 0.85561 0.88361 0.91869 0.04492 0.15771 0.18723 1.17428 0.81419 0.72155 0.64920 0.84940 0.87882 0.93479 0.04834 0.13630 0.20600 1.17431 0.81422 0.72374 0.62081 0.85988 0.87796 0.91468 0.04692 0.14360 0.19767 1.17432 0.81402 0.72616 0.60412 0.87184 0.86964 0.88348 0.01439 0.07369 0.11275 1.17432 0.81423 0.72481 0.61269 0.85914 0.87853 0.91221 0.04355 0.14126 0.19438 1.17431 0.81428 0.72451 0.60701 0.85374 0.88043 0.91474 0.04805 0.14485 0.19545 1.17425 0.81420 0.72523 0.67791 0.89687 0.89739 0.89245 0.14814 0.15349 0.15476 1.17472 0.81389 0.80990 0.26244 0.74063 0.78792 0.88104 0.13155 0.13530 0.10249 1.17427 0.81436 0.72498 0.68417 0.88122 0.90152 0.91574 0.16438 0.20287 0.23305 1.17457 0.81400 0.75856 0.28420 0.80841 0.84875 0.87197 0.13366 0.06537 0.01048 1.17452 0.81410 0.73839 0.56680 0.80825 0.86090 0.88547 0.24199 0.21557 0.20538 0.51370 0.30671 0.51289 0.25756 0.50980 0.24825 0.51331 0.29361 0.51314 0.28884 0.51372 0.30099 0.50968 0.24595 0.51365 0.30057 0.51330 0.29451 0.51422 0.29193 0.51410 0.28873 0.50505 0.23222 0.50696 0.25597 0.51099 0.28014 0.51140 0.27351 0.51092 0.27816 0.47272 0.15003 0.49908 0.22300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.428627 -0.219521 -0.386532 -0.412872 -0.373786 -0.144413 -0.355119 -0.357378 -0.534679 0.160126 -0.696552 0.230042 -0.511370 0.179587 0.229542 0.241946 0.193080 0.198019 0.185290 0.244363 0.185778 0.192191 0.193856 0.197167 0.262730 0.237069 0.208873 0.215091 0.210927 0.377254 0.277916 0.00000 -1.17488474e-01 -1.35641013e-01 6.39345104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2986 -0.3448 1.6251 1.6878 -79.4463 -76.4769 -79.5862 3.0476 1.0878 -0.8126 -0.9432 2.0263 -1.0831 3.0476 1.0878 -0.8126 -59.9429 -17.5666 5.0987 -36.8139 -8.9566 -17.0481 -22.8784 8.9479 -19.6943 0.8421 -5259.8362 -674.1566 -350.8765 42.7464 90.1306 17.7438 -6.2142 13.7880 -32.2390 -904.4380 -867.2678 -160.1031 -14.6139 83.3324 -35.1410 0 -579.5914939 7.791E-9 5.343E-5 -0.7012476,1.5065003,-0.8052527,2.2658223,0.8087652,-0.6041449 C01 [X(C11H18O2)] -0.1174885 -0.135641 0.6393451 @ 0.000009849 0.000052860 0.000015720 0.000097797 0.000049989 -0.000230156 -0.000065948 0.000024870 0.000028577 0.000069040 0.000005548 0.000011788 0.000013834 0.000024880 -0.000025964 -0.000082168 0.000062063 0.000024745 -0.000008150 0.000008748 -0.000002752 0.000036355 -0.000030947 -0.000003736 0.000081822 -0.000018418 -0.000067981 -0.000029281 -0.000135504 0.000345448 0.000024559 0.000017614 -0.000013853 -0.000010407 -0.000012143 0.000058137 -0.000051854 0.000034261 -0.000000339 -0.000005486 0.000006916 -0.000033721 -0.000005120 -0.000035646 -0.000019806 -0.000019972 -0.000018623 0.000000630 0.000004257 0.000006036 -0.000018594 -0.000002394 -0.000018133 0.000015481 -0.000002744 -0.000022311 -0.000009360 -0.000024016 -0.000021412 -0.000021850 -0.000005196 0.000000883 -0.000008396 0.000005016 0.000007865 0.000001406 -0.000014610 0.000003577 -0.000007489 -0.000014081 0.000005055 0.000000783 -0.000023358 0.000026321 0.000010881 -0.000005762 0.000013182 0.000014062 0.000002282 -0.000008587 -0.000015369 -0.000012889 -0.000020708 -0.000002223 0.000005198 -0.000008202 0.000007615 0.000009730 0.000001375 -0.000038520 0.000023698 -0.000001406 -0.000015164 164.11649999999997 AuxInfo=1/0/N:11,13,8,12,7,5,3,9,4,6,10,1,2/CRV:2.2,4.2,11.3,13.1/rA:31OO1CCCCCCCC3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s1s2s6;s8;s9;s12;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000175664 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:11,13,8,12,7,5,3,9,4,6,10,1,2/CRV:2.2,4.2,11.3,13.1/rA:31OO1CCCCCCCC3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s1s2s6;s8;s9;s12;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26463.inp" -scrdir="/scratch/" chk=000175664-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 000175664 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000086 0.087937 0.030723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405579e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.5779360321 166 384 166 50 50 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:11,13,8,12,7,5,3,9,4,6,10,1,2/CRV:2.2,4.2,11.3,13.1/rA:31OO1CCCCCCCC3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s1s2s6;s8;s9;s12;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319327 0.000000 4.356840 3.274168 0.000000 3.775245 2.908750 1.545429 0.000000 5.839704 4.437407 1.544977 2.571873 0.000000 2.414205 2.494768 2.586188 1.543967 3.960339 0.000000 6.751996 5.354586 2.579099 3.956674 1.545247 5.165122 0.000000 8.206731 6.651208 3.963433 5.154368 2.582515 6.508679 1.545587 0.000000 2.952321 3.514156 3.972832 2.596581 5.156056 1.569913 6.504715 7.734934 0.000000 1.407689 1.248229 3.173803 2.543365 4.571323 1.526699 5.587868 6.977505 2.529391 0.000000 9.239026 7.731182 5.155268 6.496792 3.961014 7.741330 2.576225 1.544174 9.062336 8.096994 0.000000 3.660438 3.648027 4.608469 3.106250 5.555675 2.553265 7.009224 8.090133 1.473998 3.066901 9.502170 0.000000 4.542598 4.181443 5.407546 3.935816 6.158706 3.643966 7.638479 8.585388 2.707029 3.908710 10.035361 1.233078 0.000000 4.491311 3.930052 1.111064 2.184272 2.179623 2.818283 2.805903 4.252674 4.192434 3.563163 5.273183 5.117261 6.068348 0.000000 3.995363 2.641744 1.107307 2.178011 2.175179 2.826159 2.809062 4.246083 4.337861 2.837665 5.270299 4.897343 5.634010 1.782579 0.000000 4.078731 2.708367 2.181550 1.106115 2.805648 2.172572 4.249009 5.275126 2.922143 2.726648 6.679344 2.881691 3.394501 3.098349 2.528998 0.000000 4.569929 3.974882 2.178848 1.109041 2.800689 2.163721 4.241422 5.273441 2.702881 3.477239 6.676145 3.239352 4.071302 2.533347 3.091738 1.779733 0.000000 6.039884 4.305429 2.177146 2.798439 1.109797 4.245206 2.179474 2.807923 5.328922 4.674427 4.247299 5.434200 5.828056 3.093515 2.520893 2.575518 3.128156 0.000000 6.384854 5.198080 2.183663 2.799763 1.110665 4.241938 2.180477 2.815144 5.209372 5.150639 4.253751 5.626136 6.238534 2.540162 3.093895 3.126897 2.569961 1.776979 0.000000 2.555347 3.203262 2.753492 2.184196 4.212589 1.109085 5.220636 6.642934 2.155364 2.126856 7.759052 3.454908 4.625930 2.529405 3.044615 3.087701 2.585459 4.745183 4.439119 0.000000 6.847786 5.786972 2.814639 4.251022 2.181979 5.290759 1.110498 2.179644 6.645078 5.825463 2.802647 7.356961 8.122354 2.583792 3.146333 4.788174 4.435328 3.096475 2.535077 5.112180 0.000000 6.516622 4.991441 2.801382 4.243171 2.179235 5.284374 1.110099 2.179394 6.731128 5.399095 2.802286 7.204451 7.805802 3.120429 2.574678 4.442219 4.775012 2.535883 3.095417 5.370257 1.776213 0.000000 8.606183 7.182321 4.255131 5.273711 2.810849 6.686638 2.179189 1.109430 7.773532 7.372367 2.181726 8.140581 8.643902 4.451536 4.783608 5.453428 5.156875 3.129695 2.586923 6.792623 2.534379 3.094016 0.000000 8.343651 6.557309 4.244906 5.266108 2.807559 6.680134 2.177725 1.109168 7.845854 7.039020 2.181606 8.002013 8.346451 4.781236 4.427277 5.151474 5.450481 2.575966 3.136866 6.987212 3.093210 2.532428 1.774737 0.000000 2.590972 3.853328 4.757746 3.533580 6.069910 2.192633 7.328452 8.639001 1.105764 2.738311 9.901722 2.116422 3.242150 4.843048 4.988307 3.904515 3.720814 6.294781 6.181173 2.445159 7.388967 7.475264 8.720941 8.792706 0.000000 3.901318 4.455338 4.167986 2.822467 5.202432 2.178556 6.567663 7.718937 1.107197 3.469935 9.068417 2.117022 3.248177 4.235193 4.771925 3.315285 2.482171 5.487845 5.025415 2.445869 6.612990 6.963562 7.604080 7.909411 1.782641 0.000000 9.348900 8.073459 5.315044 6.716135 4.283429 7.863978 2.841554 2.198431 9.200508 8.301316 1.106608 9.796170 10.440991 5.198327 5.495910 7.068093 6.835017 4.811629 4.475838 7.726037 2.614601 3.162024 2.549913 3.108276 9.984706 9.137100 0.000000 10.246714 8.659514 6.095924 7.351144 4.780948 8.670114 3.539780 2.204713 9.929684 9.061569 1.105705 10.288651 10.749170 6.264224 6.258595 7.456908 7.455417 4.935863 4.942653 8.736602 3.818296 3.819805 2.528005 2.531431 10.814718 9.895483 1.787484 0.000000 9.112152 7.524218 5.311192 6.713424 4.283729 7.862824 2.844509 2.197819 9.265695 8.010023 1.106428 9.683267 10.196452 5.490289 5.192215 6.838785 7.062950 4.470215 4.817807 7.903888 3.167773 2.617764 3.107855 2.545395 10.052108 9.397459 1.785937 1.787266 0.000000 0.995468 2.390819 4.960240 4.503611 6.391715 3.282664 7.207936 8.649366 3.830425 1.972716 9.613499 4.309275 5.014205 5.173066 4.408075 4.658184 5.391767 6.500420 7.047867 3.490363 7.364960 6.832194 9.147591 8.723047 3.450881 4.834781 9.770952 10.623649 9.378295 0.000000 5.421163 4.852903 6.216982 4.799360 6.820110 4.650599 8.293925 9.127419 3.781654 4.778907 10.591166 2.307707 1.074644 6.966718 6.397174 4.095721 4.933728 6.344688 6.906013 5.666327 8.872023 8.437629 9.192198 8.773223 4.272351 4.281545 11.080478 11.241412 10.734544 5.771194 0.000000 C11H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:11,13,8,12,7,5,3,9,4,6,10,1,2/CRV:2.2,4.2,11.3,13.1/rA:31OO1CCCCCCCC3CC2C2HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s1s2s6;s8;s9;s12;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4162785 0.2627241 0.2422251 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= 6555 NPrTT= 32712 LenC2= 5848 LenP2D= 19273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.53D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.234977492539 -579.355394609617 -0.120417117078 -579.432592472140 -0.077197862523 -578.786140065463 0.646452406677 -579.533709616646 -0.747569551184 -579.579631423468 -0.045921806821 -579.590967317794 -0.011335894326 -579.591429324085 -0.000462006290 -579.591458023966 -0.000028699882 -579.591464621930 -0.000006597963 -579.591540697541 -0.000076075611 -579.591540648130 0.000000049411 -579.591540845073 -0.000000196943 -579.591540920520 -0.000000075447 -579.591540940127 -0.000000019608 -579.591540941032 -0.000000000904 -579.591540941090 -0.000000000058 -579.591540941100 -0.000000000010 -579.591540941 18 5.765208876789e+02 -2.863274846291e+03 9.505844816387e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408328. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.04D-15 1.04D-09 XBig12= 1.41D+02 3.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.04D-15 1.04D-09 XBig12= 4.14D+01 1.93D+00. 93 vectors produced by pass 2 Test12= 6.04D-15 1.04D-09 XBig12= 1.07D-01 6.85D-02. 93 vectors produced by pass 3 Test12= 6.04D-15 1.04D-09 XBig12= 3.57D-05 7.44D-04. 42 vectors produced by pass 4 Test12= 6.04D-15 1.04D-09 XBig12= 3.96D-09 7.61D-06. 4 vectors produced by pass 5 Test12= 6.04D-15 1.04D-09 XBig12= 2.24D-13 5.89D-08. 2 vectors produced by pass 6 Test12= 6.04D-15 1.04D-09 XBig12= 1.35D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.496 3.781 112.389 -2.050 -8.238 111.087 176.406 3.701 182.833 -0.118 -27.281 223.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1278.400S 2017-09-21T08:26:10.000+02:00 -18.81241 -18.77045 -10.03880 -9.93554 -9.93398 -9.91513 -9.90260 -9.89477 -9.88618 -9.88453 -9.88386 -9.88236 -9.87624 -1.01832 -0.93878 -0.76110 -0.72045 -0.69465 -0.67200 -0.63440 -0.61648 -0.57723 -0.53045 -0.51381 -0.50719 -0.48410 -0.45727 -0.42304 -0.42083 -0.41467 -0.40689 -0.39196 -0.37865 -0.37109 -0.36699 -0.35205 -0.34566 -0.32969 -0.32429 -0.31790 -0.30174 -0.29259 -0.28295 -0.27683 -0.27474 -0.26906 -0.26483 -0.24192 -0.23638 -0.23155 -0.05730 0.00328 0.01154 0.03610 0.08784 0.09041 0.09598 0.10036 0.10863 0.11210 0.12351 0.12916 0.13979 0.14758 0.15233 0.15537 0.15761 0.17026 0.17394 0.17701 0.18144 0.18873 0.19089 0.19751 0.20489 0.20835 0.21678 0.22207 0.23128 0.23953 0.24410 0.24680 0.25775 0.27112 0.28038 0.28154 0.29110 0.30330 0.31022 0.32052 0.33160 0.33610 0.34849 0.35819 0.37172 0.38096 0.38303 0.39276 0.40803 0.42665 0.43224 0.43679 0.46686 0.47684 0.48321 0.48851 0.50009 0.50251 0.51212 0.53937 0.54672 0.55456 0.56976 0.59654 0.63122 0.68967 0.70285 0.72057 0.75957 0.79659 0.82092 0.84028 0.84924 0.86254 0.89341 0.91494 0.92501 0.95558 0.96299 0.96744 0.99322 1.00124 1.01539 1.03914 1.04255 1.08692 1.09453 1.10888 1.12247 1.12798 1.16038 1.17937 1.18268 1.19836 1.24427 1.26489 1.27318 1.31035 1.35468 1.40885 1.52366 1.59857 1.72826 22.35016 22.44870 22.50959 22.57257 22.60546 22.62995 22.65043 22.66895 22.68491 22.69528 22.75778 41.45845 41.54139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.428619 -0.219538 -0.386509 -0.412687 -0.373816 -0.144836 -0.355090 -0.357408 -0.534632 0.160235 -0.696512 0.230079 -0.511381 0.179588 0.229524 0.241926 0.193060 0.198027 0.185298 0.244458 0.185778 0.192186 0.193862 0.197169 0.262745 0.237078 0.208866 0.215081 0.210915 0.377238 0.277915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.051382 -0.219538 0.022603 0.022298 0.009509 0.099622 0.022874 0.033623 -0.034809 0.160235 -0.061650 0.230079 -0.233466 0.00000 -1.25548796e-01 6.53397587e-02 -6.48832156e-01 1.38495537e+02 3.78110724e+00 1.12389194e+02 -2.04965903e+00 -8.23846023e+00 1.11087226e+02 -16.2014 -0.0011 -0.0004 -0.0002 3.9736 15.4729 26.2380 40.2753 47.7203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0320 40.1498 47.6987 48.7666 67.5677 88.7780 110.2237 118.0711 140.7824 182.4936 212.4875 225.1814 257.0261 278.0742 299.5438 337.9600 418.5246 423.2892 506.5401 529.3743 560.1564 630.1341 638.9493 648.1985 717.1095 723.2307 732.9634 763.3421 800.0357 861.3695 877.0587 891.7283 931.2751 987.0728 993.7702 1021.5997 1025.5071 1054.8877 1066.3219 1078.5637 1082.2261 1119.5171 1145.4194 1192.4940 1205.1284 1213.0417 1240.7311 1246.3949 1256.3713 1282.4367 1289.3241 1289.5133 1299.1067 1323.3060 1341.9174 1355.4300 1360.6334 1362.8409 1386.1291 1453.5014 1458.3474 1462.5938 1464.7630 1472.6448 1475.9084 1480.9559 1487.7329 1667.3387 2142.4449 2950.8925 2953.4554 2959.5079 2967.8690 2971.1738 2979.4797 2986.7264 2989.2280 2998.7834 3005.3493 3023.6862 3036.7404 3049.4424 3058.2642 3067.9834 3070.1980 3425.9575 3515.7568 2.2124 4.8541 4.4739 3.0996 4.1725 2.9452 3.6210 1.8219 2.2499 3.4364 3.0360 1.1641 4.6091 3.8560 3.9291 2.3092 3.8250 3.2187 3.2731 2.6542 3.8952 1.4811 1.2495 1.2401 3.0803 1.1210 1.2531 1.7781 1.6677 2.1097 1.6084 1.8009 1.8396 1.7394 2.2823 3.8616 3.0925 2.4329 2.4506 1.7411 1.9199 2.4181 2.0799 1.5508 1.2465 1.2285 1.3382 1.3667 1.4843 1.0945 1.3061 1.1506 1.1000 1.3498 1.4298 1.6391 1.6818 1.6308 1.2174 1.0858 1.0847 1.0677 1.0754 1.0743 1.0428 1.0813 1.0902 8.7536 6.0263 1.0590 1.0601 1.0629 1.0593 1.0366 1.0642 1.0690 1.0955 1.0735 1.0983 1.0991 1.1017 1.1005 1.1019 1.1008 1.0992 1.1591 1.0641 0.0006 0.0046 0.0060 0.0043 0.0112 0.0137 0.0259 0.0150 0.0263 0.0674 0.0808 0.0348 0.1794 0.1757 0.2077 0.1554 0.3947 0.3398 0.4948 0.4382 0.7201 0.3465 0.3005 0.3070 0.9333 0.3455 0.3967 0.6104 0.6289 0.9222 0.7289 0.8437 0.9400 0.9985 1.3280 2.3745 1.9162 1.5951 1.6417 1.1934 1.3249 1.7856 1.6077 1.2993 1.0666 1.0651 1.2137 1.2510 1.3804 1.0606 1.2792 1.1273 1.0937 1.3927 1.5169 1.7742 1.8345 1.7846 1.3781 1.3516 1.3592 1.3456 1.3594 1.3727 1.3384 1.3973 1.4218 14.3379 16.2975 5.4332 5.4484 5.4852 5.4973 5.3917 5.5660 5.6185 5.7675 5.6875 5.8445 5.9204 5.9859 6.0293 6.0722 6.1046 6.1047 8.0155 7.7492 0.0415 0.5941 0.2443 0.1606 0.0234 0.5199 0.1603 0.0616 0.2484 0.4775 0.2632 0.0012 1.2369 0.9144 2.1016 9.9501 6.4640 1.8061 24.3521 21.7175 8.4548 87.8242 88.0726 95.3399 8.4962 16.4432 2.1618 5.9732 0.4854 0.1585 4.0762 2.2939 5.1991 7.5922 28.6434 4.3879 216.2990 54.9647 5.4271 0.3562 0.2791 14.4970 11.6279 1.7460 9.3768 0.4980 2.5195 0.6209 7.7490 1.3332 3.2643 1.1380 2.6225 4.2471 2.2521 2.1725 6.7758 13.9844 10.8213 13.4688 4.8713 0.3552 1.5626 1.7710 12.3712 3.4767 22.5093 188.8430 3.8616 0.8193 3.5071 26.0392 102.8469 35.9696 30.5606 11.1685 6.6690 22.8468 4.9059 10.6560 46.5696 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