Gaussian 09 GINC-KIMIK2026 CBGUSER 000274827 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.07956099999996 0 1 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:30POO1CCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s3s10;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9253.inp" -scrdir="/scratch/" chk=000274827.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274827 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 12 12 12 13 13 13 4 5 9 11 12 11 6 14 15 7 16 17 8 18 19 8 20 21 10 22 23 24 11 25 13 26 27 28 29 30 1.9215 1.92 1.905 1.3845 1.4615 1.2113 1.5252 1.1043 1.1049 1.5251 1.1052 1.1044 1.512 1.1124 1.1133 1.5054 1.1128 1.1173 1.3438 1.095 1.0923 1.0951 1.4665 1.0965 1.5151 1.1047 1.1047 1.0956 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 4 4 5 11 1 1 1 6 6 14 1 1 1 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 7 1 1 1 22 22 23 8 8 11 2 2 3 2 2 2 13 13 26 12 12 12 28 28 29 1 1 1 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 9 9 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 10 10 22 23 24 23 24 24 11 25 25 3 10 10 13 26 27 26 27 27 28 29 30 29 30 30 100.2256 101.9521 102.0194 117.8185 109.5019 110.6007 108.6274 110.7406 110.7388 106.5795 109.7938 108.636 110.6456 110.5639 110.649 106.4884 112.1593 108.7374 111.3838 110.7108 109.3391 104.2281 112.2955 111.5885 108.8494 109.4942 110.6176 103.6604 115.6873 119.8996 124.4129 109.9182 112.637 109.8727 108.3088 107.6954 108.2657 127.6283 121.0199 111.3139 120.6951 111.6165 127.6744 109.8056 108.641 100.9878 112.5089 113.2027 111.0081 111.5805 111.4951 110.957 107.9689 107.5406 107.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 12 12 11 11 11 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 7 7 8 8 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 6 14 15 6 14 15 7 16 17 7 16 17 22 23 24 22 23 24 3 10 13 26 27 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 6 10 11 25 11 25 2 3 2 3 28 29 30 28 29 30 28 29 30 50.2841 -72.0244 171.3351 155.0267 32.7182 -83.9223 -50.0484 -171.0683 72.3709 -154.7366 84.2435 -32.3174 68.9898 -51.8823 -172.6676 172.3218 51.4498 -69.3355 -1.8149 176.9219 -78.2433 45.186 161.9881 -59.6419 177.5808 63.2787 62.583 -60.1942 -174.4964 -179.4059 57.8169 -56.4853 59.1859 -64.1905 -177.9853 179.0373 55.6609 -58.1339 -63.2314 173.3923 59.5975 67.3266 -112.5072 -171.0191 9.1471 -56.7408 123.4253 -66.9527 112.8727 57.5891 -122.5856 171.2208 -8.9538 178.8814 1.3269 -0.9371 -178.4915 40.2284 -141.144 -142.0212 36.6064 -171.1642 -50.3457 68.9317 67.7055 -171.4759 -52.1986 -59.1533 61.6653 -179.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6212 LenP2D= 20214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.56D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00304 0.00385 0.00609 0.00665 0.00707 0.00866 0.01488 0.01936 0.02105 0.02425 0.02875 0.03562 0.04494 0.04659 0.05082 0.05292 0.05363 0.05601 0.05696 0.05726 0.05780 0.05843 0.06165 0.06271 0.06697 0.06926 0.07271 0.08935 0.09037 0.09206 0.09331 0.09365 0.10038 0.11727 0.12118 0.12461 0.13799 0.15518 0.15610 0.15673 0.15988 0.15997 0.16003 0.16054 0.16072 0.16210 0.18388 0.18814 0.19265 0.20456 0.21916 0.22970 0.24577 0.25429 0.28090 0.28593 0.29937 0.30378 0.30858 0.31001 0.31664 0.32249 0.32296 0.32326 0.33120 0.33141 0.33174 0.33198 0.33217 0.33259 0.33596 0.34004 0.34083 0.34176 0.34241 0.34282 0.34693 0.35714 0.37456 0.48844 0.51218 0.70566 0.90235 RFO step: Lambda=-2.03104238D-08. 1 2 0.00071886 0.00000034 0.00000026 0.00000010 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 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 3.62520 3.62342 3.60340 2.65801 2.82639 2.38256 2.94082 2.09306 2.08824 2.94221 2.08796 2.09246 2.88437 2.08950 2.09863 2.87363 2.09936 2.07675 2.59240 2.08564 2.08881 2.08535 2.79618 2.07440 2.89429 2.08618 2.08301 2.09025 2.08608 2.08371 1.65563 1.73200 1.73891 2.02410 1.93176 1.91364 1.89228 1.92115 1.91633 1.88792 1.93594 1.89055 1.91625 1.91182 1.92173 1.88660 1.96645 1.90849 1.89216 1.92489 1.90011 1.86889 1.95871 1.88990 1.91395 1.88633 1.92850 1.88436 2.00897 2.06998 2.20424 1.90850 1.94914 1.90901 1.90425 1.88726 1.90464 2.29484 2.06165 1.92662 2.12645 2.01752 2.13911 1.93627 1.89454 1.80661 1.94100 1.95554 1.92478 1.91504 1.93701 1.93171 1.88861 1.88819 1.90210 0.99395 -1.12873 3.09680 2.74976 0.62708 -1.43058 -1.00111 -3.09985 1.12679 -2.75067 1.43377 -0.62277 1.25465 -0.85469 -2.96487 2.94037 0.83103 -1.27915 -0.02896 3.12775 -1.48708 0.65062 2.69565 -1.09246 3.04363 1.01170 1.02579 -1.12130 3.12995 3.10227 0.95517 -1.07676 1.10105 -0.97961 -3.03179 -3.09608 1.10644 -0.94574 -1.02365 -3.10431 1.12669 1.06381 -2.07773 -3.08147 0.06018 -1.03578 2.10587 -1.06377 2.07776 1.01899 -2.12267 3.07727 -0.06438 3.13988 -0.01646 -0.00164 3.12520 -0.07728 3.07956 3.07820 -0.04815 -3.05753 -0.97116 1.14312 1.11516 -3.08165 -0.96737 -1.04796 1.03841 -3.13050 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00003 0.00005 0.00005 -0.00004 -0.00003 -0.00003 -0.00012 -0.00021 0.00009 0.00013 0.00013 -0.00018 -0.00019 -0.00017 -0.00030 -0.00031 -0.00030 -0.00028 -0.00029 -0.00027 0.00015 0.00014 0.00016 0.00027 0.00025 0.00027 0.00026 0.00024 0.00027 0.00015 0.00030 0.00014 0.00029 0.00015 0.00030 -0.00011 -0.00027 -0.00011 -0.00027 -0.00013 -0.00029 -0.00024 0.00021 -0.00007 0.00038 0.00136 0.00128 0.00094 0.00086 0.00016 0.00013 0.00014 0.00015 0.00012 0.00013 0.00008 0.00004 0.00006 0.00003 0.00003 0.00001 0.00002 0.00001 0.00004 0.00005 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00010 -0.00002 -0.00002 0.00000 -0.00011 0.00011 -0.00001 0.00004 0.00000 -0.00003 -0.00014 0.00002 -0.00005 0.00007 0.00008 0.00003 -0.00019 -0.00006 0.00001 0.00013 0.00007 0.00005 -0.00006 0.00007 -0.00002 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0.00073 0.00068 0.00070 0.00065 0.00025 0.00022 0.00019 0.00025 0.00021 0.00019 0.00021 0.00017 0.00015 3.62528 3.62346 3.60344 2.65802 2.82642 2.38258 2.94090 2.09306 2.08823 2.94228 2.08794 2.09247 2.88430 2.08950 2.09861 2.87356 2.09935 2.07674 2.59241 2.08562 2.08880 2.08533 2.79605 2.07439 2.89425 2.08618 2.08301 2.09025 2.08608 2.08369 1.65554 1.73204 1.73894 2.02416 1.93162 1.91356 1.89249 1.92116 1.91635 1.88790 1.93580 1.89076 1.91618 1.91188 1.92174 1.88655 1.96627 1.90851 1.89212 1.92498 1.90022 1.86890 1.95845 1.88986 1.91400 1.88649 1.92859 1.88437 2.00886 2.07005 2.20427 1.90848 1.94914 1.90895 1.90426 1.88732 1.90466 2.29482 2.06163 1.92665 2.12643 2.01755 2.13910 1.93626 1.89453 1.80659 1.94103 1.95551 1.92480 1.91506 1.93699 1.93172 1.88858 1.88821 1.90208 0.99412 -1.12843 3.09705 2.74995 0.62741 -1.43031 -1.00138 -3.10024 1.12639 -2.75098 1.43335 -0.62321 1.25472 -0.85461 -2.96477 2.94037 0.83103 -1.27913 -0.02905 3.12762 -1.48702 0.65071 2.69575 -1.09273 3.04334 1.01141 1.02534 -1.12177 3.12948 3.10181 0.95470 -1.07723 1.10148 -0.97919 -3.03139 -3.09545 1.10706 -0.94514 -1.02303 -3.10371 1.12728 1.06436 -2.07704 -3.08095 0.06084 -1.03513 2.10666 -1.06438 2.07700 1.01827 -2.12353 3.07672 -0.06509 3.13993 -0.01638 -0.00144 3.12543 -0.07655 3.08024 3.07890 -0.04750 -3.05728 -0.97094 1.14332 1.11541 -3.08144 -0.96718 -1.04776 1.03858 -3.13034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.003115 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.818543e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 12 12 12 13 13 13 4 5 9 11 12 11 6 14 15 7 16 17 8 18 19 8 20 21 10 22 23 24 11 25 13 26 27 28 29 30 1.9184 1.9174 1.9068 1.4066 1.4957 1.2608 1.5562 1.1076 1.1051 1.557 1.1049 1.1073 1.5263 1.1057 1.1105 1.5207 1.1109 1.099 1.3718 1.1037 1.1053 1.1035 1.4797 1.0977 1.5316 1.104 1.1023 1.1061 1.1039 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 4 4 5 11 1 1 1 6 6 14 1 1 1 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 7 1 1 1 22 22 23 8 8 11 2 2 3 2 2 2 13 13 26 12 12 12 28 28 29 1 1 1 2 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 9 9 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 10 10 22 23 24 23 24 24 11 25 25 3 10 10 13 26 27 26 27 27 28 29 30 29 30 30 94.8607 99.2362 99.6323 115.9726 110.6818 109.6433 108.4198 110.0741 109.7976 108.1696 110.9214 108.3206 109.7933 109.5392 110.107 108.094 112.6693 109.3482 108.4127 110.2878 108.8685 107.0793 112.2259 108.2835 109.6615 108.0785 110.495 107.9657 115.1055 118.601 126.2935 109.3487 111.6778 109.3783 109.1055 108.1321 109.1281 131.4848 118.1237 110.3871 121.8368 115.5952 122.5621 110.94 108.5492 103.5109 111.2109 112.044 110.2815 109.7235 110.9825 110.6788 108.2095 108.1853 108.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 12 12 11 11 11 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 4 4 18 18 19 19 5 5 20 20 21 21 6 6 7 7 8 8 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 6 14 15 6 14 15 7 16 17 7 16 17 22 23 24 22 23 24 3 10 13 26 27 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 10 7 10 7 10 6 10 6 10 6 10 11 25 11 25 2 3 2 3 28 29 30 28 29 30 28 29 56.949 -64.6717 177.4333 157.5496 35.9289 -81.9661 -57.3593 -177.6084 64.5604 -157.6021 82.1488 -35.6824 71.886 -48.9701 -169.8746 168.4708 47.6146 -73.2899 -1.6594 179.207 -85.2032 37.2775 154.4493 -62.5932 174.3874 57.9662 58.7735 -64.2459 179.3329 177.7469 54.7274 -61.6938 63.0856 -56.1275 -173.7089 -177.3926 63.3944 -54.1871 -58.6507 -177.8637 64.5548 60.9516 -119.045 -176.5553 3.4482 -59.346 120.6574 -60.9494 119.0468 58.3837 -121.62 176.3148 -3.6889 179.9021 -0.9434 -0.094 179.0605 -4.4277 176.4457 176.3678 -2.7588 -175.1837 -55.6431 65.496 63.894 -176.5654 -55.4263 -60.0439 59.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.07956099999996 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:30POO1CCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s3s10;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612439 0.000000 6.283804 2.257492 0.000000 1.921466 5.385111 5.601098 0.000000 1.920050 4.069646 4.960849 2.947627 0.000000 2.823976 4.381453 4.836870 1.525171 3.137954 0.000000 2.827664 2.896776 4.180046 3.140871 1.525084 2.554579 0.000000 3.188832 2.919076 3.578461 2.520332 2.516784 1.512041 1.505416 0.000000 1.905041 6.782682 7.017041 2.972765 2.973076 4.287162 4.288835 4.572819 0.000000 4.406928 2.358721 2.406065 3.494889 3.538595 2.473441 2.521665 1.343831 5.542524 0.000000 5.397866 1.384530 1.211275 4.794919 4.083549 3.881876 3.091088 2.522489 6.382989 1.466510 0.000000 6.875171 1.461509 2.696854 6.784408 5.170090 5.838182 4.161721 4.361323 7.914424 3.720841 2.437531 0.000000 8.046758 2.435554 3.140724 7.704382 6.473013 6.580576 5.303330 5.217050 9.177526 4.356014 3.112802 1.515057 0.000000 2.530725 5.446946 5.234487 1.104265 3.234252 2.176791 3.569035 2.806884 2.935102 3.443571 4.636055 6.776558 7.697662 0.000000 2.503828 6.390286 6.574710 1.104921 3.926568 2.177263 4.130725 3.479453 3.358527 4.409900 5.782307 7.814177 8.664889 1.771035 0.000000 2.502858 4.526820 5.671922 3.926798 1.105206 4.125269 2.175191 3.473534 3.362389 4.465136 4.806504 5.431848 6.820715 4.271611 4.816647 0.000000 2.530160 4.058434 4.499843 3.238139 1.104428 3.573914 2.175681 2.808934 2.934016 3.496502 3.848758 5.042140 6.381911 3.139269 4.273810 1.770343 0.000000 3.817483 4.756396 4.863601 2.157195 4.167381 1.112371 3.500688 2.171011 5.086837 2.584286 4.046587 6.193981 6.725269 2.502751 2.487546 5.191265 4.453568 0.000000 3.047069 4.767973 5.606030 2.191734 3.513019 1.113273 2.792519 2.154190 4.767140 3.211589 4.539254 6.212550 6.904925 3.108801 2.520468 4.318476 4.209149 1.756555 0.000000 3.063905 3.434125 5.039865 3.529426 2.193863 2.799421 1.112789 2.150035 4.780542 3.245285 3.873230 4.650683 5.680898 4.216655 4.340468 2.515659 3.108728 3.767601 2.575258 0.000000 3.825315 2.091491 3.693820 4.173263 2.162278 3.505895 1.117349 2.167801 5.090695 2.664387 2.657693 3.168837 4.425553 4.449363 5.199873 2.491176 2.501648 4.317794 3.768730 1.753297 0.000000 2.499876 7.684653 7.832811 3.219743 3.948363 4.683719 5.146113 5.257473 1.094958 6.234031 7.205704 8.877776 10.085775 3.198407 3.241878 4.366965 3.972189 5.358931 5.104399 5.546747 6.034619 0.000000 2.534561 6.512855 6.430288 3.102764 3.100080 4.368454 4.366033 4.479139 1.092265 5.225292 5.957614 7.583562 8.829250 2.678331 3.637723 3.637845 2.674199 5.049708 5.066236 5.074144 5.046900 1.772960 0.000000 2.499349 7.185921 7.573371 3.948603 3.223257 5.144739 4.688169 5.259038 1.095095 6.252026 6.941368 8.203102 9.555829 3.974045 4.362737 3.249461 3.199812 6.030839 5.530754 5.117932 5.366471 1.768363 1.772589 0.000000 4.998728 3.227124 2.679225 3.700105 4.434934 2.688489 3.517775 2.127670 6.034862 1.096523 2.126500 4.474409 4.837737 3.519102 4.443768 5.431704 4.335217 2.325530 3.489784 4.163074 3.757365 6.590736 5.655147 6.860720 0.000000 7.025160 2.094908 2.481095 6.972259 5.257855 6.214324 4.515828 4.716076 7.814984 4.014511 2.616034 1.104745 2.190290 6.807476 8.041372 5.512708 4.905407 6.576400 6.737304 5.192195 3.528302 8.805362 7.361222 8.063063 4.733845 0.000000 6.896200 1.992912 3.707827 7.073090 5.127925 6.152255 4.154145 4.691113 8.007196 4.337675 3.251909 1.104653 2.198729 7.191375 8.100006 5.177197 5.146983 6.652868 6.380364 4.459956 3.077474 9.003987 7.794225 8.178037 5.215401 1.820911 0.000000 8.981114 3.394258 4.018039 8.739429 7.323936 7.645132 6.219839 6.255422 10.064556 5.424090 4.127376 2.171816 1.095601 8.720091 9.718368 7.566914 7.203947 7.816845 7.950092 6.569866 5.264184 11.008396 9.703499 10.373708 5.913512 2.602056 2.558476 0.000000 8.058973 2.638343 3.721876 7.662201 6.613566 6.398909 5.285553 5.152464 9.371607 4.389941 3.418802 2.172099 1.097366 7.788019 8.552413 6.974317 6.691750 6.504904 6.568980 5.470602 4.510480 10.234241 9.125346 9.788722 4.829727 3.101806 2.573513 1.773797 0.000000 8.232635 2.776794 2.638189 7.666343 6.758349 6.563753 5.627461 5.269891 9.268301 4.194075 2.940030 2.168048 1.100878 7.538623 8.599625 7.247365 6.553758 6.552628 7.011359 6.127021 4.863086 10.128917 8.823605 9.736969 4.455341 2.499854 3.109577 1.771801 1.768097 0.000000 1.6047332 0.3014410 0.2864284 -9.92671 -9.90822 -9.90573 -9.90122 -9.89929 -9.89840 -9.88685 -9.88611 -6.30358 -4.52105 -4.52060 -4.51373 -1.02019 -0.93708 -0.77149 -0.71228 -0.68811 -0.68455 -0.64948 -0.60880 -0.58084 -0.55701 -0.52001 -0.49178 -0.48118 -0.44222 -0.43567 -0.40936 -0.40775 -0.39290 -0.38649 -0.38054 -0.37424 -0.36557 -0.36349 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4.081878 4.310342 5.174896 2.483328 2.559582 4.326165 3.795366 1.787474 0.000000 2.499728 7.535269 8.555899 3.178390 3.903973 4.686064 5.164664 5.342731 1.103671 6.420086 7.510894 8.858941 9.943408 3.182086 3.157056 4.312305 3.897233 5.340141 5.027501 5.465347 6.032895 0.000000 2.532774 6.215325 7.279563 2.994538 2.993172 4.330582 4.335396 4.530910 1.105349 5.406784 6.273907 7.431793 8.651921 2.532169 3.497178 3.492284 2.533805 4.993361 4.970813 4.963051 4.998215 1.799578 0.000000 2.500032 6.987820 8.428857 3.900121 3.202113 5.161971 4.708551 5.353187 1.103518 6.458039 7.295295 8.171961 9.265817 3.892930 4.301583 3.183853 3.211791 6.030731 5.478020 5.037718 5.365279 1.787148 1.799707 0.000000 5.136366 3.372359 2.541376 3.784184 4.518152 2.646296 3.548665 2.122887 6.223004 1.097725 2.127464 4.587455 5.228846 3.674167 4.463998 5.495362 4.410616 2.245410 3.408397 4.148240 3.805065 6.762621 5.849057 7.057890 0.000000 7.558386 2.122795 2.412198 7.158877 5.864543 6.382459 5.045170 4.938418 8.290154 4.018205 2.579497 1.103960 2.188148 6.815919 8.182663 6.212462 5.467497 6.573620 7.024861 5.832184 4.192511 9.228483 7.715389 8.649386 4.604703 0.000000 6.997846 2.054841 3.734614 7.070878 5.130811 6.447479 4.480620 4.930744 7.720501 4.469890 3.287268 1.102280 2.197284 6.843790 8.159860 5.171677 4.857653 6.926032 6.960642 5.182826 3.443442 8.754659 7.272920 7.868994 5.354696 1.810349 0.000000 8.869370 3.447440 4.113473 8.748494 7.120852 7.761059 6.063758 6.279977 9.892778 5.559198 4.202489 2.170882 1.106112 8.663295 9.768761 7.209440 7.048365 8.060710 8.098524 6.485401 5.055811 10.880836 9.522419 10.118769 6.236163 2.551482 2.538005 0.000000 7.561882 2.728948 4.000489 7.592513 5.902814 6.553423 4.714108 5.113893 8.791297 4.681996 3.628655 2.185231 1.103906 7.696825 8.587725 5.949053 6.069781 6.987818 6.719836 4.935872 3.740468 9.759437 8.589331 9.005175 5.502375 3.106598 2.552553 1.790314 0.000000 8.111151 2.801722 2.843670 7.709106 6.570863 6.533993 5.285678 5.162520 9.312742 4.296714 3.040851 2.180447 1.102649 7.700080 8.646928 6.887566 6.580919 6.686658 6.836256 5.652655 4.465821 10.206745 8.979998 9.707017 4.822606 2.510506 3.109126 1.789023 1.796190 0.000000 1.4711024 0.2993074 0.2712557 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6189 LenP2D= 20078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.53D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -881.756954709507 -881.791797211050 -0.034842501544 -882.022923241801 -0.231126030751 -880.792433926617 1.230489315184 -881.991867195216 -1.199433268599 -882.139365158609 -0.147497963393 -882.142409913396 -0.003044754787 -882.142705616284 -0.000295702888 -882.142734670301 -0.000029054017 -882.142736257401 -0.000001587100 -882.142779401687 -0.000043144286 -882.142779653544 -0.000000251857 -882.142779535278 0.000000118266 -882.142779767077 -0.000000231799 -882.142779776908 -0.000000009831 -882.142779777185 -0.000000000278 -882.142779777217 -0.000000000032 -882.142779777193 0.000000000024 -882.142779777 18 8.789551037741e+02 -3.891659391560e+03 1.221038896261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.20787802e-02 -1.27020333e-01 3.69122215e-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 15 8 8 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 0.011360819 -0.002470639 0.009814084 0.008468028 0.003477408 0.018419315 -0.028603158 -0.004771797 -0.065159454 0.010107118 -0.009156499 -0.003855306 0.012973749 -0.003519735 -0.006020495 -0.007110244 0.017789437 0.000285144 -0.022120620 -0.009869677 0.010700551 0.007700473 0.004261909 0.013637934 -0.003474662 0.002585447 0.001771770 -0.011325311 0.011911499 -0.017031046 0.021431454 0.002679931 0.046261044 0.000587043 -0.008959065 0.004446730 -0.007249429 0.005964353 -0.004600915 -0.002505884 -0.001322527 -0.001886947 0.001274874 -0.001568318 0.002553109 0.002484593 0.001607559 0.001437277 -0.000810163 0.001294667 -0.002926326 -0.001352549 -0.003413152 -0.000377089 0.002376873 -0.004958314 -0.000761019 0.005358595 0.001022635 -0.002717602 0.008534156 0.006007481 -0.001653955 0.004622141 0.003840530 0.000479322 -0.005482825 -0.000277437 -0.007534858 0.000500651 -0.004497009 0.003887475 0.004399259 0.000593835 -0.001420818 -0.003087172 -0.001264645 0.000499251 -0.006162650 -0.002924869 -0.002416826 -0.004737078 -0.004499571 0.001135391 0.001362665 0.001137966 0.005227171 0.000479251 -0.000701402 -0.002192914 0.065159454 0.011279593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.157503806181 -882.157520372997 -0.000016566816 -882.157520283340 0.000000089658 -882.157520467865 -0.000000184526 -882.157520481845 -0.000000013980 -882.157520487725 -0.000000005880 -882.157520487987 -0.000000000263 -882.157520488006 -0.000000000018 -882.157520488026 -0.000000000020 -882.157520488 9 8.783824056143e+02 -3.865443564512e+03 1.208290700674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V -76.330878 -18.797083 -18.748667 -10.021178 -9.952462 -9.935272 -9.911725 -9.911068 -9.904444 -9.902250 -9.901586 -9.892578 -9.890820 -6.308656 -4.525968 -4.525559 -4.519228 -0.994655 -0.916743 -0.765163 -0.705841 -0.686218 -0.681599 -0.649791 -0.606192 -0.577348 -0.557636 -0.519293 -0.491602 -0.478524 -0.439747 -0.428308 -0.410142 -0.399254 -0.390551 -0.383500 -0.378435 -0.374024 -0.364792 -0.359868 -0.352796 -0.348529 -0.339859 -0.329590 -0.322613 -0.317437 -0.304108 -0.294032 -0.276700 -0.255555 -0.248031 -0.230661 -0.219623 -0.196249 -0.079632 0.020586 0.028093 0.034519 0.056298 0.075732 0.086245 0.097841 0.103153 0.106797 0.110056 0.125044 0.137569 0.140488 0.146478 0.154478 0.159424 0.164957 0.167313 0.172628 0.174564 0.179888 0.184119 0.194433 0.199189 0.201933 0.208198 0.217831 0.231445 0.247649 0.250170 0.254680 0.261920 0.268082 0.272487 0.280884 0.283843 0.297260 0.308532 0.312010 0.319640 0.327587 0.346379 0.351749 0.360524 0.366005 0.375562 0.399170 0.409142 0.423426 0.426249 0.442326 0.458133 0.471397 0.471804 0.492444 0.497802 0.510778 0.535498 0.543653 0.558145 0.576136 0.627384 0.633188 0.659634 0.703025 0.722814 0.744833 0.810734 0.815386 0.839819 0.861303 0.868688 0.886382 0.898154 0.921296 0.952717 0.963128 0.987869 0.998299 1.015717 1.050867 1.056342 1.063118 1.076450 1.083561 1.089017 1.108941 1.114160 1.141911 1.157762 1.169756 1.201338 1.219655 1.250381 1.267357 1.295998 1.363305 1.436248 1.686626 1.748285 4.704091 4.768656 4.795791 6.459553 22.350206 22.486722 22.524821 22.566656 22.594139 22.599376 22.616032 22.634904 22.689142 22.731573 41.517564 41.562171 166.857133 106.130678 29.115960 29.117251 15.956921 15.959792 15.956952 15.957094 15.953852 15.957358 15.957484 15.956302 15.956379 15.956861 15.597032 14.661738 14.663083 14.672805 2.476134 2.807033 1.414955 1.524048 1.489704 1.427205 1.467778 1.550025 1.526022 1.385799 1.610915 1.558907 1.461506 1.166999 1.274441 1.203931 1.317211 1.115467 1.994959 1.122519 1.003352 1.129825 1.181274 1.306184 1.276368 1.291621 1.271403 1.231350 1.262975 1.299278 1.650686 1.615388 1.558000 2.312087 1.399764 2.433583 1.544962 1.873575 1.376381 1.538860 1.868345 2.154278 1.714975 1.126382 1.138777 1.051599 1.099050 1.273742 1.218810 1.176179 1.312166 1.340754 1.674367 0.956647 1.149623 1.203181 1.229273 1.192699 1.260285 1.276888 1.398150 1.354638 1.327266 1.469200 1.409043 1.584403 1.258591 1.420073 1.475762 1.352709 1.281651 1.414513 2.005861 1.494826 1.531022 1.536524 1.372724 1.728586 1.592890 1.479157 1.469806 1.734346 1.687243 1.785120 1.857233 2.252138 2.505456 2.128478 2.109243 2.295523 1.947615 1.984811 2.180075 2.342900 2.199748 1.926115 2.368762 2.780126 2.181372 1.935032 2.091681 2.306641 2.148029 2.698302 2.210159 2.775616 2.701532 2.656627 2.931665 2.957121 2.848068 2.835141 2.940290 3.060706 3.110471 3.082490 3.040843 2.921063 2.606233 2.777677 2.767864 2.593864 2.600022 2.602687 2.670406 2.727837 2.753085 2.709255 2.620607 2.727313 2.681396 2.769807 2.823289 2.867134 2.834561 2.875553 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 0.74245 1.22696 0.95868 1.02374 0.98394 0.84849 1.82745 1.82686 1.83467 0.16711 0.16734 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0.16708 0.21676 0.17528 0.50765 0.24691 0.51056 0.23713 0.51069 0.23623 0.50778 0.24492 0.51414 0.25502 0.50818 0.26453 0.50805 0.27460 0.50829 0.19760 0.50529 0.24750 0.50506 0.25369 0.50535 0.24686 0.51067 0.24273 0.50986 0.25356 0.51641 0.26746 0.50729 0.27698 0.50889 0.26793 0.50811 0.23920 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 P O O 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 0.586965 -0.296244 -0.270567 -0.710743 -0.719482 -0.560305 -0.567236 0.560231 -0.932330 -0.518562 0.258409 -0.259639 -0.665356 0.245442 0.252311 0.253075 0.247291 0.230840 0.227287 0.217344 0.294103 0.247213 0.241247 0.247793 0.246606 0.236576 0.216130 0.215729 0.223184 0.252690 0.00000 4.67595487e-01 -6.54170896e-01 3.17955224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1885 -1.6627 0.8082 2.1978 -85.9068 -83.5112 -92.2524 7.7990 -11.2141 1.5264 1.3167 3.7123 -5.0289 7.7990 -11.2141 1.5264 -93.2309 -17.9319 7.2387 -15.5928 -37.7458 0.6903 -21.2185 -11.7529 4.0264 -13.5610 -4222.5478 -710.0152 -474.8202 133.0351 -282.1057 50.7600 82.7634 -177.2928 106.8868 -823.1439 -893.7626 -195.6390 52.5026 -46.4317 29.5922 0 -882.1575205 3.512E-9 1.464E-5 0.978909,2.7599783,-3.7388874,5.7983755,-8.3374052,1.1348071 C01 [X(C10H17O2P1)] 0.4675955 -0.6541709 0.3179552 @ -0.000010069 -0.000001615 0.000011186 -0.000000315 0.000022206 -0.000007410 -0.000005846 0.000012441 -0.000030434 0.000021672 -0.000005754 -0.000002090 0.000004369 -0.000010255 0.000013390 -0.000033001 -0.000000240 0.000028179 -0.000021547 0.000048230 0.000007742 0.000027731 -0.000016754 -0.000023262 0.000013774 -0.000017579 0.000009917 -0.000017705 -0.000027612 -0.000025829 0.000048125 0.000004177 0.000030331 -0.000015502 -0.000002713 -0.000001748 0.000009420 0.000002168 -0.000021763 0.000005980 -0.000015278 0.000004953 -0.000003345 -0.000005165 -0.000010323 -0.000019204 -0.000005482 -0.000004539 0.000002549 -0.000005720 0.000002577 0.000011479 0.000001079 -0.000000706 0.000011060 -0.000002028 -0.000006272 0.000001171 -0.000006086 0.000001266 -0.000006248 0.000004576 0.000010251 -0.000006332 -0.000011493 0.000014814 -0.000000326 -0.000010704 0.000014295 -0.000011872 -0.000004067 0.000019521 0.000008692 -0.000002020 -0.000006310 0.000002282 0.000005951 -0.000002734 -0.000006252 0.000006680 -0.000000241 -0.000006750 0.000015893 -0.000005217 -0.000005421 0.000016559 -0.000008906 0.000001434 0.000010605 -0.000010639 183.07956099999996 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:30POO1CCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s3s10;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000274827 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.07956099999996 0 1 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:30POO1CCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s3s10;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19023.inp" -scrdir="/scratch/" chk=000274827-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274827 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 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 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| 0.000405 0.000080 0.107043 0.031496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.063245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.6129437452 172 392 172 54 54 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 30 30 30 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 0 183.07956099999996 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:30POO1CCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s3s10;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613136 0.000000 6.844285 2.332153 0.000000 1.918375 5.349881 5.919554 0.000000 1.917431 3.960785 5.580917 2.824901 0.000000 2.865436 4.522007 4.879242 1.556216 3.107271 0.000000 2.869268 2.953198 4.507349 3.117407 1.556953 2.571325 0.000000 3.292637 3.007017 3.711005 2.565636 2.554926 1.526343 1.520661 0.000000 1.906836 6.602779 7.800007 2.913836 2.921662 4.292146 4.301463 4.660797 0.000000 4.582136 2.442558 2.405656 3.596711 3.658299 2.493271 2.581470 1.371842 5.740046 0.000000 5.677930 1.406560 1.260795 4.940025 4.354261 3.936795 3.254232 2.600125 6.710533 1.479674 0.000000 7.009870 1.495662 2.740546 6.820618 5.252420 6.008902 4.350287 4.499148 7.882713 3.804139 2.461310 0.000000 7.876664 2.494026 3.311186 7.705652 6.190192 6.676456 5.044656 5.208015 8.983474 4.516179 3.226928 1.531594 0.000000 2.517039 5.219267 5.654212 1.107596 3.008519 2.198140 3.463808 2.814355 2.862536 3.548686 4.765503 6.619467 7.670508 0.000000 2.498196 6.394064 6.783713 1.105051 3.828378 2.192685 4.131148 3.512181 3.273137 4.470726 5.881798 7.871716 8.710426 1.791993 0.000000 2.495842 4.373335 6.283423 3.827800 1.104902 4.122127 2.189889 3.500398 3.282027 4.555476 5.044417 5.487180 6.359921 4.046679 4.755315 0.000000 2.518038 3.812245 5.302658 3.009154 1.107280 3.452182 2.198975 2.802492 2.873581 3.607126 4.164715 5.021953 6.176284 2.770604 4.048777 1.790759 0.000000 3.846657 4.922325 4.743085 2.187373 4.120145 1.105716 3.514326 2.173179 5.074015 2.572772 4.040329 6.351214 6.984997 2.555383 2.488393 5.169488 4.298176 0.000000 3.000827 5.056363 5.545088 2.178736 3.476399 1.110547 2.815896 2.158565 4.699465 3.210697 4.580789 6.526180 6.996992 3.100934 2.521215 4.326884 4.099292 1.782473 0.000000 2.987214 3.711767 5.220298 3.462107 2.177967 2.794724 1.110935 2.143611 4.694523 3.275814 4.005711 5.034101 5.456757 4.089592 4.309132 2.527610 3.100386 3.781222 2.580837 0.000000 3.844850 2.129280 4.085301 4.127227 2.187060 3.511087 1.098967 2.165727 5.082947 2.719401 2.847668 3.388968 4.081878 4.310342 5.174896 2.483328 2.559582 4.326165 3.795366 1.787474 0.000000 2.499729 7.535270 8.555900 3.178390 3.903973 4.686065 5.164664 5.342731 1.103672 6.420087 7.510895 8.858942 9.943408 3.182086 3.157057 4.312305 3.897233 5.340142 5.027501 5.465347 6.032895 0.000000 2.532775 6.215325 7.279563 2.994537 2.993171 4.330582 4.335396 4.530910 1.105349 5.406784 6.273906 7.431793 8.651921 2.532169 3.497178 3.492285 2.533805 4.993361 4.970813 4.963051 4.998214 1.799579 0.000000 2.500032 6.987821 8.428857 3.900121 3.202113 5.161971 4.708551 5.353187 1.103518 6.458039 7.295295 8.171961 9.265816 3.892929 4.301583 3.183853 3.211790 6.030731 5.478019 5.037718 5.365279 1.787148 1.799707 0.000000 5.136366 3.372359 2.541377 3.784183 4.518152 2.646295 3.548665 2.122887 6.223004 1.097726 2.127465 4.587455 5.228846 3.674167 4.463998 5.495363 4.410617 2.245410 3.408398 4.148240 3.805065 6.762622 5.849057 7.057890 0.000000 7.558385 2.122794 2.412197 7.158876 5.864542 6.382458 5.045169 4.938417 8.290153 4.018205 2.579497 1.103960 2.188148 6.815919 8.182662 6.212462 5.467497 6.573619 7.024861 5.832184 4.192510 9.228483 7.715388 8.649386 4.604703 0.000000 6.997846 2.054841 3.734614 7.070878 5.130811 6.447478 4.480620 4.930743 7.720501 4.469890 3.287267 1.102280 2.197284 6.843790 8.159860 5.171678 4.857653 6.926032 6.960642 5.182826 3.443443 8.754659 7.272920 7.868994 5.354697 1.810349 0.000000 8.869370 3.447440 4.113473 8.748494 7.120852 7.761059 6.063759 6.279978 9.892778 5.559199 4.202489 2.170882 1.106113 8.663296 9.768762 7.209440 7.048365 8.060711 8.098525 6.485402 5.055812 10.880837 9.522419 10.118769 6.236164 2.551483 2.538005 0.000000 7.561882 2.728948 4.000489 7.592513 5.902814 6.553423 4.714108 5.113893 8.791297 4.681996 3.628655 2.185230 1.103905 7.696825 8.587726 5.949054 6.069781 6.987819 6.719837 4.935873 3.740469 9.759438 8.589331 9.005175 5.502376 3.106597 2.552553 1.790314 0.000000 8.111151 2.801722 2.843670 7.709106 6.570863 6.533993 5.285677 5.162520 9.312742 4.296714 3.040851 2.180446 1.102649 7.700080 8.646928 6.887566 6.580919 6.686658 6.836256 5.652655 4.465821 10.206745 8.979998 9.707017 4.822607 2.510506 3.109125 1.789023 1.796190 0.000000 C10H17O2P 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 0 183.07956099999996 AuxInfo=1/0/N:13,9,12,6,7,4,5,10,8,11,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.1/rA:30POO1CCCCC3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s3s10;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4711024 0.2993074 0.2712557 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= 6786 NPrTT= 33219 LenC2= 6189 LenP2D= 20078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.53D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -881.777269833862 -881.766461748806 0.010808085057 -881.991205733956 -0.224743985150 -881.129858169779 0.861347564176 -882.076843328628 -0.946985158849 -882.153152526424 -0.076309197796 -882.156767135866 -0.003614609441 -882.157136059662 -0.000368923796 -882.157198459580 -0.000062399918 -882.157201696150 -0.000003236571 -882.157531402917 -0.000329706766 -882.157531767598 -0.000000364681 -882.157531608616 0.000000158982 -882.157531908232 -0.000000299616 -882.157531932559 -0.000000024326 -882.157531934247 -0.000000001688 -882.157531934542 -0.000000000295 -882.157531934563 -0.000000000021 -882.157531934577 -0.000000000014 -882.157531935 19 8.783824733985e+02 -3.865443648018e+03 1.208290698939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 2.93D+02 1.25D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 9.97D+01 1.82D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 2.44D-01 4.39D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 7.91D-05 9.58D-04. 47 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 4.22D-09 5.16D-06. 3 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 1.83D-13 5.08D-08. 1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 1.62D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.290 3.933 132.609 4.895 2.193 103.528 302.572 26.039 241.803 33.763 17.704 185.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1277.300S Fri Mar 9 14:00:22 2018 -76.33088 -18.79709 -18.74867 -10.02118 -9.95246 -9.93526 -9.91172 -9.91107 -9.90445 -9.90226 -9.90158 -9.89258 -9.89081 -6.30866 -4.52597 -4.52556 -4.51923 -0.99466 -0.91675 -0.76516 -0.70584 -0.68622 -0.68160 -0.64979 -0.60620 -0.57735 -0.55763 -0.51929 -0.49161 -0.47853 -0.43974 -0.42831 -0.41014 -0.39925 -0.39055 -0.38350 -0.37843 -0.37402 -0.36479 -0.35987 -0.35279 -0.34853 -0.33986 -0.32959 -0.32261 -0.31744 -0.30411 -0.29404 -0.27670 -0.25555 -0.24803 -0.23066 -0.21962 -0.19626 -0.07963 0.02055 0.02809 0.03452 0.05629 0.07572 0.08624 0.09784 0.10315 0.10681 0.11006 0.12504 0.13757 0.14049 0.14647 0.15448 0.15945 0.16497 0.16731 0.17263 0.17457 0.17988 0.18411 0.19443 0.19919 0.20194 0.20818 0.21783 0.23146 0.24768 0.25018 0.25466 0.26192 0.26808 0.27248 0.28090 0.28386 0.29727 0.30851 0.31203 0.31964 0.32759 0.34640 0.35175 0.36049 0.36601 0.37557 0.39916 0.40910 0.42344 0.42621 0.44231 0.45812 0.47139 0.47179 0.49244 0.49780 0.51076 0.53549 0.54368 0.55814 0.57614 0.62741 0.63320 0.65967 0.70305 0.72277 0.74478 0.81074 0.81539 0.83984 0.86130 0.86869 0.88640 0.89818 0.92130 0.95272 0.96314 0.98785 0.99829 1.01572 1.05086 1.05634 1.06311 1.07645 1.08356 1.08902 1.10895 1.11416 1.14190 1.15777 1.16976 1.20134 1.21966 1.25039 1.26735 1.29602 1.36331 1.43626 1.68664 1.74825 4.70409 4.76865 4.79579 6.45955 22.35021 22.48672 22.52482 22.56665 22.59414 22.59937 22.61603 22.63491 22.68914 22.73157 41.51756 41.56217 166.85713 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 P O O 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 0.586673 -0.296217 -0.270574 -0.710646 -0.719394 -0.560259 -0.567380 0.560454 -0.932251 -0.518654 0.258398 -0.259567 -0.665286 0.245424 0.252299 0.253098 0.247290 0.230801 0.227251 0.217332 0.294134 0.247203 0.241237 0.247792 0.246638 0.236545 0.216122 0.215702 0.223176 0.252660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O C C C C C C C C C C 0.586673 -0.296217 -0.270574 -0.212924 -0.219006 -0.102207 -0.055914 0.560454 -0.196019 -0.272016 0.258398 0.193099 0.026252 0.00000 -5.03260664e-01 -7.02429603e-01 3.36917366e-02 1.91289671e+02 3.93295945e+00 1.32608958e+02 4.89523388e+00 2.19266098e+00 1.03528442e+02 -5.0657 -0.0019 -0.0017 -0.0011 6.1065 11.9098 23.8355 35.8609 59.7908 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 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 22.6654 35.6794 59.7735 84.3880 111.4163 140.4240 147.2591 174.2729 203.2914 217.2425 230.4287 269.2058 298.2621 306.3704 326.6298 382.2915 413.8858 426.6699 484.3534 603.8847 631.3046 657.3539 667.7520 681.2914 688.1073 732.3226 772.7096 791.5850 820.3165 878.6324 894.9966 906.1437 911.9886 931.1563 940.6985 983.8489 1000.7973 1019.1293 1026.4009 1094.7649 1105.3130 1118.2228 1151.2993 1152.1765 1174.9558 1223.9796 1253.0146 1266.1679 1278.0192 1281.1897 1315.1426 1323.7810 1330.0411 1355.4862 1370.3375 1389.1374 1433.8510 1444.3062 1451.4280 1453.7810 1454.6567 1455.6141 1461.1608 1468.0707 1484.8869 1583.6071 1655.1990 2960.6236 2965.9197 2982.3980 2986.2912 2990.7734 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