Gaussian 09 GINC-KIMIK2070 CBGUSER 000277036 EM64L-G09RevD.01 21-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,11,19,17,10,9,18,14,12,8,15,13,16,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:36OOOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s5;s5s8;s3;s4s13;s13;s15s16;s15s17;s3;s20;s9;s10;s11;s12;s12;s14;s17;s18;s19;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18418.inp" -scrdir="/scratch/" chk=000277036.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277036 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 16 16 16 16 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 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 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 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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 19 20 20 20 21 21 21 6 12 7 12 15 20 16 36 13 14 7 9 10 9 11 14 22 11 23 24 25 26 16 17 27 18 19 18 19 28 29 30 21 31 32 33 34 35 1.3896 1.4652 1.388 1.4667 1.3649 1.468 1.3581 1.0095 1.4149 1.297 1.4272 1.375 1.3772 1.4213 1.3994 1.4816 1.0884 1.4127 1.0861 1.0901 1.0979 1.0978 1.4313 1.4058 1.1011 1.4042 1.4103 1.3962 1.3913 1.0917 1.0881 1.083 1.5149 1.1033 1.1033 1.0959 1.0996 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 6 7 15 16 13 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 25 5 5 16 5 5 8 3 3 18 4 4 13 13 13 19 15 15 16 15 15 17 3 3 3 21 21 31 20 20 20 33 33 34 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 12 20 36 14 7 9 9 6 10 10 11 14 14 8 22 22 11 23 23 10 24 24 2 25 26 25 26 26 16 17 17 8 27 27 18 19 19 13 18 18 19 28 28 16 29 29 17 30 30 21 31 32 31 32 32 33 34 35 34 35 35 106.0339 106.0056 118.681 111.5678 123.1252 109.8715 127.8434 122.2851 109.9743 128.045 121.9806 121.4455 120.0385 118.5139 116.0759 122.6582 121.2656 116.1395 122.2509 121.6096 122.0729 119.9254 118.0001 108.1138 107.909 107.9058 107.8508 107.8302 116.9479 114.4738 127.4757 118.0465 119.268 126.1503 114.5804 113.0057 125.0742 121.9201 122.3299 116.0327 121.6371 121.4723 119.3618 119.1656 118.0324 121.0136 120.954 118.8915 121.3196 119.7889 102.8842 108.2788 108.2891 112.9623 112.9697 110.9492 111.449 111.3203 111.2938 108.1094 108.098 106.3555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 6 6 6 12 12 7 7 7 20 20 15 15 15 36 36 14 14 13 13 1 1 9 9 1 1 7 7 2 2 6 6 11 11 14 14 9 9 14 14 9 9 11 11 7 7 23 23 5 5 17 17 5 5 16 16 3 3 19 19 3 3 18 18 4 4 13 13 13 13 28 28 3 3 3 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 6 6 12 12 12 7 7 12 12 12 15 15 20 20 20 16 16 13 13 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 7 9 2 25 26 6 10 1 25 26 18 19 21 31 32 13 18 16 17 8 27 2 10 2 10 8 22 8 22 11 23 11 23 6 22 6 22 10 24 10 24 5 27 5 27 8 24 8 24 4 18 4 18 19 28 19 28 16 29 16 29 17 30 17 30 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 35 -0.1664 179.88 0.2826 -116.1189 116.6583 0.1929 -179.9178 -0.2928 116.1466 -116.7176 179.9991 0.0169 179.9636 -60.2333 60.1473 0.2266 -179.9663 175.4198 -5.3337 179.9674 -0.4652 -0.0173 -179.9146 179.9393 0.0421 179.873 -0.3489 -0.0754 179.7027 -179.758 0.2768 0.1194 -179.8458 -0.0551 -179.8366 -179.5342 0.6843 0.2262 179.7597 179.713 -0.7535 -29.4662 150.9178 151.0395 -28.5765 -0.2504 -179.7926 179.715 0.1728 -0.7641 179.4395 179.9135 0.1171 -179.2635 0.5371 -0.0406 179.7599 -179.961 0.0053 0.0219 179.9882 -179.9678 0.1152 0.0515 -179.8656 -179.9158 0.1179 -0.1072 179.9265 -0.0408 179.8775 -179.8417 0.0766 179.6721 -59.5418 58.9187 63.1626 -176.0513 -57.5908 -63.8028 56.9834 175.4439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9546 LenP2D= 30444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.03D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00569 0.00718 0.00815 0.01041 0.01666 0.01798 0.01810 0.01822 0.01950 0.01980 0.01991 0.02009 0.02025 0.02035 0.02054 0.02057 0.02072 0.02090 0.02104 0.02128 0.02135 0.02164 0.02195 0.02240 0.02992 0.04261 0.05478 0.05746 0.05778 0.05855 0.07358 0.09925 0.10980 0.11536 0.11809 0.13478 0.15763 0.15991 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16095 0.16139 0.17997 0.21691 0.22155 0.22453 0.22608 0.23443 0.23533 0.24319 0.24430 0.24661 0.24717 0.24957 0.25006 0.25019 0.26077 0.27933 0.31040 0.32415 0.33233 0.33323 0.33470 0.33640 0.33717 0.33881 0.33917 0.33934 0.34150 0.34557 0.34668 0.34842 0.35035 0.35086 0.35298 0.35459 0.35751 0.36845 0.38525 0.40540 0.41067 0.41695 0.42803 0.43115 0.44254 0.44528 0.44992 0.45380 0.45737 0.47166 0.47432 0.48105 0.48290 0.51279 0.53286 0.56331 0.68544 RFO step: Lambda=-6.28790055D-07. 1 2 3 0.00171417 0.00000408 0.00000000 0.00000160 0.00000037 0.00000037 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 R31 R32 R33 R34 R35 R36 R37 R38 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 A57 A58 A59 A60 A61 A62 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.67795 2.80568 2.66640 2.81849 2.64517 2.79235 2.61503 1.91303 2.66842 2.48415 2.67774 2.62403 2.64045 2.71009 2.69300 2.76881 2.06290 2.67961 2.06448 2.07156 2.08506 2.08469 2.72265 2.67829 2.09363 2.67367 2.69438 2.65123 2.66065 2.07137 2.06358 2.06519 2.88411 2.09627 2.09617 2.08853 2.08487 2.08487 1.84826 1.84434 2.06508 1.81252 2.17715 1.92215 2.22477 2.13626 1.93123 2.22722 2.12474 2.09440 2.11857 2.07022 2.04390 2.13777 2.10151 2.03592 2.11930 2.12797 2.13115 2.07624 2.07579 1.87878 1.90582 1.90565 1.89892 1.89862 1.97372 1.96550 2.25273 2.06496 2.14723 2.12767 2.00829 2.00742 2.16416 2.11161 2.05302 2.11079 2.11938 2.11192 2.09900 2.07227 2.07488 2.09841 2.10989 2.08363 2.11263 2.08693 1.86162 1.90981 1.90899 1.94193 1.94322 1.89777 1.92201 1.93127 1.93090 1.89430 1.89421 1.89015 -0.00307 3.13983 0.00528 -2.05350 2.06360 0.00374 -3.13858 -0.00553 2.05770 -2.06839 -3.13512 0.00711 3.13863 -1.04210 1.03509 0.00087 -3.14080 3.13725 -0.00684 3.14014 -0.00246 -0.00045 -3.14136 3.13992 -0.00099 3.14002 -0.00090 -0.00012 -3.14104 -3.13967 0.00088 0.00112 -3.14152 0.00103 -3.14122 -3.13934 0.00159 -0.00089 3.14064 3.13951 -0.00214 -0.00047 -3.14112 -3.14086 0.00168 -0.00019 3.14146 -3.14074 0.00091 -0.00190 3.13976 -3.14130 0.00037 -3.13924 0.00203 -0.00027 3.14101 -3.14110 0.00001 -0.00013 3.14098 3.14114 0.00032 0.00022 -3.14060 3.14149 0.00039 -0.00018 -3.14128 -0.00002 3.14081 -3.14131 -0.00047 -3.14126 -1.04695 1.04796 1.06021 -3.12867 -1.03376 -1.05982 1.03449 3.12940 0.00012 0.00004 0.00017 0.00002 0.00007 0.00001 0.00025 0.00012 -0.00008 0.00000 -0.00016 -0.00001 -0.00001 0.00001 -0.00003 -0.00010 -0.00001 -0.00008 -0.00001 -0.00002 0.00000 0.00004 -0.00007 0.00002 0.00002 -0.00012 0.00002 -0.00007 -0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00006 -0.00007 -0.00016 0.00002 -0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00008 0.00005 0.00000 -0.00007 0.00007 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00007 0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00012 0.00011 0.00005 0.00010 0.00015 0.00013 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0.00128 -0.00079 -0.00059 0.00339 0.00501 -0.00082 0.00110 -0.00001 0.00095 -0.00062 0.00034 -0.00055 -0.00051 0.00016 0.00020 0.00067 0.00101 -0.00046 -0.00012 -0.00051 -0.00056 -0.00059 -0.00063 0.00040 0.00059 0.00047 0.00066 -0.00173 -0.00353 -0.00180 -0.00360 0.00010 -0.00009 -0.00025 -0.00044 0.00108 0.00087 -0.00035 -0.00056 -0.00118 -0.00093 0.00052 0.00077 -0.00009 0.00022 0.00022 0.00053 0.00009 -0.00047 -0.00026 -0.00082 -0.00002 -0.00034 0.00019 -0.00012 -0.00013 0.00042 -0.00037 0.00018 -0.00018 -0.00040 0.00002 -0.00013 -0.00035 0.00007 -0.00006 -0.00029 0.00013 2.67822 2.80580 2.66677 2.81864 2.64532 2.79245 2.61553 1.91319 2.66830 2.48414 2.67734 2.62405 2.64045 2.71014 2.69294 2.76859 2.06287 2.67948 2.06448 2.07152 2.08509 2.08482 2.72244 2.67837 2.09370 2.67340 2.69451 2.65113 2.66054 2.07129 2.06364 2.06528 2.88410 2.09628 2.09619 2.08858 2.08479 2.08478 1.84802 1.84406 2.06439 1.81274 2.17700 1.92230 2.22471 2.13618 1.93138 2.22694 2.12486 2.09443 2.11820 2.07055 2.04391 2.13802 2.10125 2.03596 2.11933 2.12790 2.13103 2.07638 2.07578 1.87900 1.90591 1.90564 1.89896 1.89874 1.97331 1.96544 2.25269 2.06505 2.14741 2.12725 2.00853 2.00763 2.16401 2.11155 2.05286 2.11103 2.11930 2.11182 2.09904 2.07232 2.07502 2.09857 2.10960 2.08363 2.11255 2.08700 1.86170 1.90963 1.90904 1.94214 1.94321 1.89760 1.92150 1.93132 1.93094 1.89436 1.89430 1.89045 -0.00214 3.14140 0.00382 -2.05517 2.06239 0.00283 -3.14052 -0.00408 2.05939 -2.06710 -3.13623 0.00568 3.13998 -1.04055 1.03637 0.00008 -3.14138 3.14063 -0.00183 3.13933 -0.00135 -0.00046 -3.14041 3.13930 -0.00065 3.13947 -0.00141 0.00004 -3.14084 -3.13900 0.00189 0.00066 3.14155 0.00051 3.14141 -3.13993 0.00096 -0.00050 3.14123 3.13998 -0.00148 -0.00220 3.13853 3.14052 -0.00193 -0.00009 3.14136 -3.14098 0.00048 -0.00083 3.14063 3.14154 -0.00019 -3.14042 0.00111 0.00026 -3.14140 -3.14119 0.00023 0.00010 3.14152 3.14123 -0.00015 -0.00003 -3.14142 3.14147 0.00005 0.00002 -3.14140 -0.00015 3.14124 3.14151 -0.00029 -3.14144 -1.04735 1.04798 1.06008 -3.12902 -1.03369 -1.05988 1.03420 3.12954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000042 0.008021 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.431173e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 16 17 17 18 19 20 20 20 21 21 21 6 12 7 12 15 20 16 36 13 14 7 9 10 9 11 14 22 11 23 24 25 26 16 17 27 18 19 18 19 28 29 30 21 31 32 33 34 35 1.4171 1.4847 1.411 1.4915 1.3998 1.4776 1.3838 1.0123 1.4121 1.3146 1.417 1.3886 1.3973 1.4341 1.4251 1.4652 1.0916 1.418 1.0925 1.0962 1.1034 1.1032 1.4408 1.4173 1.1079 1.4148 1.4258 1.403 1.408 1.0961 1.092 1.0929 1.5262 1.1093 1.1092 1.1052 1.1033 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A56 A57 A58 A59 A60 A61 A62 6 7 15 16 13 1 1 7 2 2 6 9 9 11 6 6 8 7 7 11 8 8 10 1 1 1 2 2 25 5 5 16 5 5 8 3 3 18 4 4 13 13 13 19 15 15 16 15 15 17 3 3 3 21 21 31 20 20 20 33 33 34 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 12 20 36 14 7 9 9 6 10 10 11 14 14 8 22 22 11 23 23 10 24 24 2 25 26 25 26 26 16 17 17 8 27 27 18 19 19 13 18 18 19 28 28 16 29 29 17 30 30 21 31 32 31 32 32 33 34 35 34 35 35 105.8972 105.6728 118.3202 103.8497 124.7418 110.1313 127.47 122.3986 110.6512 127.6104 121.7385 120.0002 121.3851 118.6147 117.1071 122.4853 120.4075 116.6494 121.4271 121.9235 122.1062 118.9598 118.934 107.6464 109.1957 109.1857 108.8001 108.7831 113.0857 112.6147 129.0717 118.3135 123.027 121.9064 115.0666 115.0166 123.9972 120.9862 117.6292 120.9393 121.4315 121.0039 120.2639 118.7322 118.8818 120.2301 120.8881 119.3831 121.0449 119.572 106.6632 109.4242 109.3769 111.2644 111.3381 108.734 110.1231 110.6539 110.6326 108.5353 108.5302 108.2979 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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|-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 = -0.0001|-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 = -0.0001|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 6 6 6 12 12 7 7 7 20 20 15 15 15 36 36 14 14 13 13 1 1 9 9 1 1 7 7 2 2 6 6 11 11 14 14 9 9 14 14 9 9 11 11 7 7 23 23 5 5 17 17 5 5 16 16 3 3 19 19 3 3 18 18 4 4 13 13 13 13 28 28 3 3 3 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 6 6 12 12 12 7 7 12 12 12 15 15 20 20 20 16 16 13 13 14 14 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 7 9 2 25 26 6 10 1 25 26 18 19 21 31 32 13 18 16 17 8 27 2 10 2 10 8 22 8 22 11 23 11 23 6 22 6 22 10 24 10 24 5 27 5 27 8 24 8 24 4 18 4 18 19 28 19 28 16 29 16 29 17 30 17 30 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 -0.1758 179.899 0.3023 -117.6567 118.2357 0.2141 -179.8276 -0.3166 117.8976 -118.5098 -179.6294 0.4073 179.83 -59.7082 59.3061 0.0498 -179.9544 179.7509 -0.3919 179.9169 -0.1408 -0.0256 -179.9867 179.9041 -0.057 179.9099 -0.0516 -0.007 -179.9685 -179.8899 0.0503 0.0642 180.0044 0.0588 180.0212 -179.8712 0.0912 -0.0511 179.9456 179.8808 -0.1225 -0.0272 180.0269 180.0419 0.096 -0.011 179.9923 -179.9509 0.0523 -0.109 179.8952 180.0169 0.0211 -179.8655 0.1166 -0.0153 -180.0332 -179.9717 0.0005 -0.0072 179.9651 179.9742 0.0181 0.0129 -179.9432 179.9943 0.0222 -0.01 -179.9821 -0.0012 179.9554 180.0164 -0.0269 -179.981 -59.9859 60.0438 60.7453 -179.2596 -59.2299 -60.7233 59.2718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,20,11,19,17,10,9,18,14,12,8,15,13,16,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:36OOOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s5;s5s8;s3;s4s13;s13;s15s16;s15s17;s3;s20;s9;s10;s11;s12;s12;s14;s17;s18;s19;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373697 0.000000 10.666013 11.912037 0.000000 6.594482 8.179974 4.644405 0.000000 5.291620 6.341419 5.570823 2.747359 0.000000 1.389622 2.305816 9.764770 5.977023 4.239623 0.000000 2.305708 1.387971 10.596717 7.058360 5.032804 1.427218 0.000000 3.711010 4.134364 7.888463 4.861092 2.399280 2.372524 2.762964 0.000000 2.483163 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9.173641 10.108110 2.494827 4.209826 3.807938 8.078705 8.716943 5.914573 6.715729 8.172133 6.771427 10.389580 2.459018 4.452076 1.425804 2.826542 1.407955 2.472213 0.000000 11.885254 12.970042 1.477648 6.135604 6.563895 10.876422 11.589592 8.790794 9.494794 11.072515 9.671354 13.168559 5.154883 7.335175 2.470878 4.895853 4.307652 3.735811 2.900444 0.000000 13.202447 14.394261 2.409582 7.190254 7.947140 12.254463 13.026930 10.237705 10.866940 12.557026 11.163173 14.525432 6.535903 8.793149 3.729933 6.074588 5.796631 4.770878 4.396833 1.526206 0.000000 2.844290 4.504073 7.973537 3.674962 2.644959 2.179010 3.458061 2.198445 1.091640 3.987694 3.466843 4.231516 3.963386 2.767045 6.636998 4.348616 5.199410 5.744714 6.417540 9.063257 10.362298 0.000000 4.499347 2.834093 11.215493 8.226473 5.882028 3.453212 2.176628 3.483542 3.988503 1.092478 2.200569 4.227864 7.101289 4.685462 9.831855 8.255650 7.519951 9.546318 8.914615 11.806844 13.311433 5.080136 0.000000 5.276670 4.670887 8.879592 6.582109 3.991269 3.875478 3.392221 2.178388 3.462587 2.171743 1.096223 5.689860 4.962569 2.677621 7.526761 6.279561 5.132017 7.442177 6.496003 9.363067 10.880121 4.364740 2.526235 0.000000 2.121086 2.121938 12.725065 8.368093 7.224346 3.043004 3.038011 5.348837 4.340950 4.345143 5.330522 1.103367 8.617323 6.727575 11.372685 9.127610 9.671067 10.517574 10.998166 13.752694 15.093465 4.821227 4.812147 6.347737 0.000000 2.120812 2.121574 12.726606 8.373437 7.228333 3.046919 3.042088 5.354168 4.345532 4.350468 5.336331 1.103171 8.620689 6.732354 11.374698 9.131495 9.673013 10.520680 10.999591 13.754508 15.095305 4.825087 4.817048 6.353921 1.840911 0.000000 5.934621 6.223633 6.537661 4.701675 2.120149 4.587605 4.814130 2.179383 3.486178 4.046219 2.628744 6.833168 2.713747 1.107904 5.183139 4.114268 2.798995 5.165338 4.183602 7.073820 8.579738 3.855431 4.733043 2.343790 7.492653 7.497956 0.000000 7.891213 8.423389 4.647884 4.596680 2.863636 6.631224 7.012475 4.273462 5.375994 6.271867 4.853896 8.930174 2.185426 2.865345 3.434520 3.456238 1.096122 3.941070 2.160460 4.951373 6.475120 5.407326 6.910689 4.426558 9.571037 9.572363 2.228785 0.000000 9.082176 10.728904 2.577141 2.686661 4.549396 8.425419 9.502735 6.973565 7.086427 9.461431 8.252455 10.518849 3.473368 5.795428 2.179450 2.175727 3.937026 1.092001 3.460309 4.052554 4.776392 6.299646 10.431285 8.420162 11.029552 11.032913 6.184723 5.033000 0.000000 10.047601 10.813900 2.781131 5.302590 4.711166 8.886480 9.407588 6.621025 7.553873 8.734237 7.317082 11.202668 3.443347 5.161983 2.198726 3.919390 2.166887 3.464931 1.092852 2.588248 4.105019 7.352242 9.384603 6.892539 11.821514 11.822056 4.688395 2.474243 4.367087 0.000000 11.865918 12.836245 2.122313 6.376829 6.537931 10.806189 11.446955 8.656970 9.441870 10.862402 9.456924 13.105933 5.164834 7.202604 2.759617 5.091272 4.189015 4.075499 2.843667 1.109296 2.188119 9.082794 11.551436 9.086598 13.760715 13.641439 6.854220 4.700404 4.525425 2.342454 0.000000 11.863413 12.833878 2.121673 6.369132 6.532853 10.802880 11.443746 8.652300 9.437881 10.858551 9.452334 13.103283 5.159558 7.197396 2.756028 5.084607 4.186370 4.069219 2.842853 1.109246 2.189008 9.078831 11.547740 9.081410 13.636791 13.759816 6.848251 4.699421 4.518746 2.347343 1.803154 0.000000 14.052233 15.129328 3.383554 8.181249 8.734276 13.046435 13.743757 10.942282 11.665257 13.187135 11.777650 15.339128 7.325457 9.481864 4.602636 7.006088 6.436331 5.756622 5.031004 2.170578 1.105204 11.225622 13.884343 11.407016 15.918520 15.920558 9.160438 6.980942 5.844014 4.520128 2.535229 2.536164 0.000000 13.341539 14.623956 2.660613 7.218858 8.180064 12.448591 13.275818 10.511810 11.063930 12.867842 11.491653 14.691061 6.788086 9.091097 3.994181 6.198230 6.173409 4.860114 4.817096 2.175852 1.103265 10.504764 13.654456 11.262539 15.191444 15.301139 8.949608 6.917220 4.719634 4.651769 3.104878 2.533947 1.792733 0.000000 13.342577 14.624694 2.660775 7.224815 8.182928 12.450201 13.277236 10.514328 11.066094 12.869677 11.494021 14.692172 6.790960 9.093913 3.995854 6.202780 6.174003 4.864659 4.816502 2.175584 1.103266 10.507047 13.656124 11.265272 15.300665 15.194419 8.952803 6.916602 4.725617 4.648235 2.532273 3.105295 1.792677 1.788486 0.000000 5.440534 7.153303 5.548272 1.012330 1.958972 4.830743 6.008074 3.822545 3.550685 6.213230 5.236841 6.876775 2.312998 3.168150 4.325291 1.900111 3.724444 3.207832 4.538701 6.795567 7.957558 2.670852 7.267141 5.753390 7.405163 7.411002 4.077290 4.436368 3.642968 5.607547 6.953855 6.946567 8.903253 8.034350 8.039687 0.000000 1.2175486 0.0907893 0.0846297 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9478 LenP2D= 30200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.769279404798 -972.849890767242 -0.080611362444 -973.028534924144 -0.178644156902 -973.042682118319 -0.014147194175 -973.061270666231 -0.018588547912 -973.063016384758 -0.001745718527 -973.063172401914 -0.000156017156 -973.063187934479 -0.000015532565 -973.063192392722 -0.000004458243 -973.063248804206 -0.000056411484 -973.063252588336 -0.000003784130 -973.063251224303 0.000001364033 -973.063252806630 -0.000001582328 -973.063252845682 -0.000000039052 -973.063252846396 -0.000000000713 -973.063252846426 -0.000000000031 -973.063252846436 -0.000000000009 -973.063252846 17 9.693295299819e+02 -5.255441924570e+03 1.821349813359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11846627e-01 -6.51772682e-01 -1.17158413e+00 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 8 8 8 8 7 6 6 6 6 6 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 -0.000825583 0.014162826 0.006764947 0.013856513 -0.007873670 -0.002783682 -0.016427552 0.002033885 0.001653188 0.026828572 0.008736394 0.019043287 -0.016853213 0.007467320 0.006277591 0.003347578 -0.014297737 -0.005956460 -0.010372432 0.011595124 0.005188870 -0.020202408 0.003220631 -0.004605240 -0.003890248 0.002356677 0.003426009 -0.002132215 -0.008102728 -0.003858887 0.005284487 -0.009267761 -0.007892868 0.005790656 0.003854837 0.002459898 0.006748576 0.004313651 0.005734441 0.025236313 -0.002827089 0.001379097 0.007263838 0.003895452 0.008358296 -0.006759090 -0.002534329 -0.005215649 0.007046875 -0.003699075 -0.005050595 0.004141750 -0.002702142 -0.004695678 -0.003821319 -0.001943789 -0.003582893 0.000213733 0.004913977 0.008938240 -0.009092473 -0.000031770 -0.001176625 -0.002109487 0.001142221 0.000032534 0.002984418 -0.003016896 -0.001008954 -0.003273469 -0.002076714 -0.001890421 0.006561432 0.003745342 0.001715094 0.006438624 0.002938708 0.003271654 -0.005335987 -0.003673978 -0.000557967 0.000467044 -0.001121362 -0.002797687 -0.001099488 0.000755151 0.001259217 -0.004008084 -0.002414227 -0.005176464 -0.001972912 -0.001361919 -0.004791729 -0.002086154 -0.003133035 -0.003844677 -0.004332344 -0.002066090 -0.004294696 0.001386941 -0.003335364 0.001541593 0.001814463 0.002883709 -0.001911899 -0.010817357 -0.002536230 -0.005950884 0.026828572 0.007138493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.077464045091 -973.077636561160 -0.000172516069 -973.077637252215 -0.000000691055 -973.077690353367 -0.000053101152 -973.077691529595 -0.000001176229 -973.077691586129 -0.000000056533 -973.077693210081 -0.000001623953 -973.077693304579 -0.000000094497 -973.077693305786 -0.000000001207 -973.077693305869 -0.000000000083 -973.077693305894 -0.000000000025 -973.077693306 11 9.685272044501e+02 -5.226024396326e+03 1.807024557721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823737 -18.819477 -18.791988 -18.772896 -14.010635 -10.027002 -9.983126 -9.980727 -9.968827 -9.962961 -9.958928 -9.947982 -9.934217 -9.929378 -9.926517 -9.922979 -9.920845 -9.915357 -9.907243 -9.896887 -9.895083 -1.039743 -0.968276 -0.961840 -0.956678 -0.857553 -0.798972 -0.770119 -0.719879 -0.705324 -0.699000 -0.676338 -0.664179 -0.634852 -0.598466 -0.580204 -0.575036 -0.567058 -0.535575 -0.521627 -0.495495 -0.482434 -0.476923 -0.470801 -0.467231 -0.448400 -0.441810 -0.432003 -0.420970 -0.409247 -0.395229 -0.389956 -0.381208 -0.376616 -0.367932 -0.366960 -0.361488 -0.351156 -0.344591 -0.342971 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AuxInfo=1/0/N:21,20,11,19,17,10,9,18,14,12,8,15,13,16,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:36OOOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s5;s5s8;s3;s4s13;s13;s15s16;s15s17;s3;s20;s9;s10;s11;s12;s12;s14;s17;s18;s19;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000277036 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,11,19,17,10,9,18,14,12,8,15,13,16,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:36OOOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s5;s5s8;s3;s4s13;s13;s15s16;s15s17;s3;s20;s9;s10;s11;s12;s12;s14;s17;s18;s19;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19005.inp" -scrdir="/scratch/" chk=000277036-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 000277036 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 16 16 16 16 14 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 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 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 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| 0.000317 0.000086 0.018410 0.007094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.454748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.3949509163 240 564 240 75 75 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 36 36 36 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 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,20,11,19,17,10,9,18,14,12,8,15,13,16,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:36OOOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s5;s5s8;s3;s4s13;s13;s15s16;s15s17;s3;s20;s9;s10;s11;s12;s12;s14;s17;s18;s19;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402377 0.000000 10.817102 12.096746 0.000000 6.409485 8.164576 4.798792 0.000000 5.365792 6.465598 5.631174 2.626634 0.000000 1.417108 2.325740 9.911324 5.841053 4.313287 0.000000 2.323426 1.410998 10.753185 7.017832 5.131017 1.416998 0.000000 3.768326 4.198830 7.995164 4.756235 2.444257 2.408240 2.802427 0.000000 2.516052 3.644480 8.522916 4.561566 2.931083 1.388580 2.458569 1.434118 0.000000 3.648681 2.519857 10.389570 7.185601 4.926001 2.458308 1.397265 2.487878 2.896073 0.000000 4.181260 3.750502 9.029269 6.150859 3.706857 2.779374 2.395911 1.425076 2.476142 1.417987 0.000000 1.484701 1.491483 12.160932 7.859815 6.606875 2.316279 2.313539 4.669300 3.677212 3.684754 4.652041 0.000000 6.747890 7.867441 4.235109 2.416596 1.412065 5.724726 6.518152 3.770943 4.340703 6.208547 4.900890 8.013708 0.000000 5.035717 5.663925 6.586867 3.926661 1.314558 3.767324 4.266594 1.465189 2.528257 3.805759 2.485475 6.072554 2.416124 0.000000 9.474379 10.703332 1.399765 3.702988 4.239082 8.532946 9.355581 6.595402 7.144493 8.994465 7.640872 10.796700 2.837694 5.190041 0.000000 7.189039 8.655411 3.666154 1.383813 2.373681 6.387241 7.386568 4.803123 5.016350 7.290587 6.077657 8.572277 1.440766 3.630630 2.426444 0.000000 7.880868 8.717401 3.755696 3.702417 2.554495 6.732783 7.321114 4.519496 5.390542 6.765065 5.366882 9.048663 1.417289 3.054584 2.446461 2.453879 0.000000 8.580454 10.052164 2.374050 2.424785 3.691373 7.789608 8.770743 6.135604 6.416530 8.614028 7.351051 9.972151 2.480390 4.869820 1.414845 1.402973 2.845053 0.000000 9.173641 10.108109 2.494828 4.209826 3.807938 8.078705 8.716942 5.914573 6.715728 8.172133 6.771427 10.389580 2.459018 4.452076 1.425805 2.826542 1.407955 2.472213 0.000000 11.885254 12.970042 1.477648 6.135604 6.563895 10.876422 11.589592 8.790794 9.494794 11.072514 9.671354 13.168558 5.154883 7.335174 2.470878 4.895852 4.307652 3.735810 2.900444 0.000000 13.202447 14.394261 2.409582 7.190253 7.947140 12.254463 13.026931 10.237705 10.866939 12.557026 11.163173 14.525432 6.535903 8.793149 3.729933 6.074587 5.796632 4.770878 4.396834 1.526207 0.000000 2.844291 4.504073 7.973537 3.674962 2.644958 2.179011 3.458062 2.198445 1.091640 3.987694 3.466844 4.231516 3.963386 2.767045 6.636998 4.348616 5.199410 5.744714 6.417540 9.063257 10.362298 0.000000 4.499346 2.834093 11.215493 8.226474 5.882028 3.453212 2.176628 3.483542 3.988504 1.092478 2.200569 4.227864 7.101290 4.685462 9.831855 8.255650 7.519951 9.546319 8.914615 11.806844 13.311433 5.080137 0.000000 5.276670 4.670887 8.879592 6.582109 3.991269 3.875478 3.392221 2.178388 3.462588 2.171743 1.096223 5.689860 4.962570 2.677621 7.526761 6.279562 5.132017 7.442177 6.496002 9.363066 10.880121 4.364740 2.526235 0.000000 2.121085 2.121938 12.725065 8.368093 7.224346 3.043004 3.038011 5.348837 4.340950 4.345143 5.330523 1.103367 8.617323 6.727575 11.372685 9.127610 9.671067 10.517574 10.998166 13.752694 15.093465 4.821227 4.812147 6.347737 0.000000 2.120812 2.121573 12.726606 8.373438 7.228333 3.046919 3.042088 5.354168 4.345532 4.350468 5.336331 1.103171 8.620689 6.732354 11.374698 9.131496 9.673013 10.520681 10.999591 13.754508 15.095305 4.825088 4.817048 6.353922 1.840911 0.000000 5.934621 6.223633 6.537660 4.701675 2.120148 4.587605 4.814130 2.179383 3.486178 4.046219 2.628744 6.833168 2.713747 1.107903 5.183138 4.114268 2.798994 5.165338 4.183602 7.073819 8.579738 3.855431 4.733044 2.343790 7.492653 7.497956 0.000000 7.891213 8.423389 4.647884 4.596680 2.863637 6.631224 7.012475 4.273462 5.375994 6.271867 4.853896 8.930174 2.185426 2.865344 3.434520 3.456238 1.096121 3.941070 2.160460 4.951373 6.475120 5.407326 6.910690 4.426558 9.571037 9.572363 2.228785 0.000000 9.082177 10.728905 2.577141 2.686661 4.549397 8.425420 9.502736 6.973566 7.086427 9.461431 8.252456 10.518849 3.473368 5.795428 2.179450 2.175728 3.937027 1.092001 3.460310 4.052554 4.776392 6.299646 10.431285 8.420163 11.029552 11.032914 6.184723 5.033001 0.000000 10.047600 10.813899 2.781131 5.302589 4.711165 8.886479 9.407587 6.621024 7.553872 8.734236 7.317082 11.202667 3.443347 5.161982 2.198726 3.919390 2.166887 3.464930 1.092852 2.588248 4.105019 7.352242 9.384603 6.892539 11.821514 11.822055 4.688395 2.474243 4.367087 0.000000 11.865919 12.836244 2.122313 6.376828 6.537931 10.806189 11.446955 8.656970 9.441869 10.862401 9.456924 13.105933 5.164834 7.202604 2.759617 5.091271 4.189015 4.075498 2.843668 1.109296 2.188119 9.082794 11.551436 9.086598 13.760715 13.641439 6.854220 4.700404 4.525425 2.342455 0.000000 11.863412 12.833878 2.121672 6.369131 6.532853 10.802880 11.443746 8.652300 9.437881 10.858551 9.452334 13.103282 5.159557 7.197396 2.756027 5.084606 4.186370 4.069218 2.842853 1.109245 2.189008 9.078831 11.547740 9.081410 13.636791 13.759816 6.848250 4.699420 4.518745 2.347344 1.803154 0.000000 14.052233 15.129328 3.383554 8.181248 8.734275 13.046435 13.743757 10.942282 11.665257 13.187135 11.777650 15.339127 7.325456 9.481864 4.602636 7.006087 6.436331 5.756621 5.031004 2.170577 1.105203 11.225621 13.884343 11.407016 15.918519 15.920558 9.160437 6.980942 5.844013 4.520128 2.535228 2.536164 0.000000 13.341539 14.623956 2.660613 7.218858 8.180065 12.448591 13.275818 10.511811 11.063929 12.867842 11.491654 14.691061 6.788086 9.091097 3.994182 6.198230 6.173409 4.860114 4.817097 2.175853 1.103265 10.504764 13.654457 11.262539 15.191444 15.301139 8.949608 6.917220 4.719633 4.651770 3.104878 2.533947 1.792733 0.000000 13.342577 14.624693 2.660775 7.224814 8.182928 12.450201 13.277236 10.514328 11.066093 12.869677 11.494021 14.692172 6.790960 9.093912 3.995854 6.202779 6.174003 4.864659 4.816503 2.175585 1.103266 10.507046 13.656125 11.265272 15.300665 15.194419 8.952803 6.916602 4.725617 4.648235 2.532273 3.105295 1.792677 1.788486 0.000000 5.440534 7.153302 5.548272 1.012331 1.958972 4.830743 6.008074 3.822545 3.550684 6.213229 5.236841 6.876775 2.312997 3.168150 4.325291 1.900111 3.724444 3.207833 4.538701 6.795567 7.957558 2.670851 7.267141 5.753390 7.405163 7.411002 4.077289 4.436368 3.642969 5.607547 6.953855 6.946567 8.903253 8.034351 8.039688 0.000000 C16H15NO4 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 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,20,11,19,17,10,9,18,14,12,8,15,13,16,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:36OOOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6s8;s7;s8s10;s1s2;s5;s5s8;s3;s4s13;s13;s15s16;s15s17;s3;s20;s9;s10;s11;s12;s12;s14;s17;s18;s19;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2175486 0.0907893 0.0846297 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= 12246 NPrTT= 63321 LenC2= 9478 LenP2D= 30200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 222 222 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.804060285382 -972.903855765796 -0.099795480413 -973.046095224496 -0.142239458700 -973.061707720206 -0.015612495710 -973.075499734435 -0.013792014230 -973.077531729486 -0.002031995050 -973.077727152525 -0.000195423040 -973.077737531364 -0.000010378839 -973.077743048453 -0.000005517089 -973.077692554722 0.000050493731 -973.077695614732 -0.000003060011 -973.077693485117 0.000002129615 -973.077695989598 -0.000002504481 -973.077696055682 -0.000000066084 -973.077696056143 -0.000000000461 -973.077696056246 -0.000000000103 -973.077696056283 -0.000000000037 -973.077696056 17 9.685271894369e+02 -5.226024599195e+03 1.807024762786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.19D+03 4.28D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.62D+02 4.27D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.90D+00 1.35D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.77D-03 3.33D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.32D-07 6.94D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.35D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.25D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 504.132 5.731 191.634 0.076 0.005 88.518 959.190 55.544 431.174 0.264 0.015 134.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2890.200S 2018-03-21T01:41:55.000+01:00 -18.82374 -18.81947 -18.79199 -18.77289 -14.01063 -10.02701 -9.98312 -9.98072 -9.96882 -9.96296 -9.95893 -9.94798 -9.93421 -9.92938 -9.92652 -9.92298 -9.92085 -9.91536 -9.90724 -9.89689 -9.89508 -1.03974 -0.96827 -0.96184 -0.95668 -0.85755 -0.79897 -0.77013 -0.71988 -0.70532 -0.69900 -0.67633 -0.66418 -0.63485 -0.59846 -0.58020 -0.57503 -0.56706 -0.53557 -0.52163 -0.49550 -0.48243 -0.47692 -0.47080 -0.46723 -0.44840 -0.44181 -0.43200 -0.42097 -0.40925 -0.39522 -0.38995 -0.38121 -0.37661 -0.36793 -0.36696 -0.36149 -0.35116 -0.34459 -0.34297 -0.34079 -0.32808 -0.32689 -0.32247 -0.32046 -0.30210 -0.29484 -0.28697 -0.27991 -0.25749 -0.23215 -0.22535 -0.20377 -0.19858 -0.17588 -0.09561 -0.04576 -0.03068 -0.01552 0.01591 0.01653 0.04246 0.05076 0.06013 0.07554 0.08348 0.08954 0.09352 0.09832 0.09915 0.11610 0.12051 0.12240 0.13628 0.14477 0.15505 0.16074 0.16139 0.16384 0.17067 0.17849 0.18203 0.18402 0.18672 0.19367 0.20214 0.21201 0.22264 0.22430 0.23339 0.23702 0.23963 0.25179 0.25603 0.26558 0.26783 0.26932 0.27479 0.28420 0.29151 0.29187 0.30013 0.30379 0.31487 0.31660 0.32119 0.32653 0.33622 0.34395 0.34544 0.35192 0.36607 0.36911 0.37415 0.37675 0.37872 0.38549 0.39360 0.39451 0.40462 0.40516 0.41081 0.41720 0.42212 0.42932 0.43271 0.43592 0.43956 0.45254 0.47087 0.47152 0.48508 0.49144 0.51425 0.52079 0.52372 0.54031 0.55482 0.56711 0.59461 0.60615 0.61095 0.61337 0.62584 0.64201 0.64807 0.66348 0.69221 0.72283 0.73318 0.73852 0.74369 0.75731 0.77157 0.80047 0.80249 0.82116 0.82175 0.83278 0.83948 0.86230 0.89541 0.90071 0.92191 0.92318 0.94005 0.94161 0.94948 0.95918 0.98275 0.99781 1.01567 1.02409 1.03154 1.04040 1.06710 1.06775 1.07588 1.07743 1.08739 1.12090 1.14802 1.15135 1.16732 1.17578 1.19947 1.21732 1.24181 1.26648 1.27963 1.33808 1.36267 1.41027 1.44999 1.55813 1.73195 1.74031 1.74956 1.81605 22.24864 22.31309 22.44457 22.49649 22.50035 22.53334 22.55091 22.57546 22.58458 22.62469 22.64495 22.67722 22.69811 22.71924 22.76692 22.78120 31.55803 41.51774 41.53160 41.54154 41.57114 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 32 33 34 35 36 O O O O N C C C C C 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 -0.263621 -0.256372 -0.259974 -0.415427 -0.151975 0.214765 0.171575 0.513287 -0.492683 -0.336737 -0.376031 -0.203050 0.153371 -0.398029 0.381085 0.162024 -0.292369 -0.495599 -0.374861 -0.243778 -0.684812 0.272928 0.253971 0.229933 0.241321 0.241549 0.205908 0.226521 0.273343 0.243075 0.208830 0.209144 0.206719 0.233568 0.233549 0.368850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.263621 -0.256372 -0.259974 -0.046576 -0.151975 0.214765 0.171575 0.513287 -0.219755 -0.082766 -0.146099 0.279819 0.153371 -0.192121 0.381085 0.162024 -0.065848 -0.222255 -0.131786 0.174196 -0.010976 0.00000 -2.43475092e-01 -1.62398471e+00 -1.91345361e-03 5.04131739e+02 5.73104187e+00 1.91633556e+02 7.64613708e-02 5.05885049e-03 8.85175402e+01 -15.0510 -3.3699 0.0006 0.0009 0.0015 3.3589 5.5915 17.5757 30.4404 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.4900 16.8818 30.3963 42.3603 60.2158 98.5042 111.8878 112.4958 167.7735 190.8948 206.1726 212.3857 226.1038 237.0403 250.8831 323.6186 338.3495 341.8662 373.2866 391.3946 425.4612 458.1881 460.7759 463.0474 540.0881 570.2715 603.9484 605.1250 617.1949 627.1795 680.8505 718.9769 724.2567 731.5934 759.1229 768.9707 778.6382 783.2861 809.2842 821.5613 830.5661 841.5063 860.8700 866.0724 887.9469 916.1007 926.0686 934.5829 957.8454 958.6793 978.1924 1032.6139 1057.2523 1065.7143 1108.2231 1117.2102 1119.9427 1133.0381 1135.4298 1150.7828 1178.5215 1201.5670 1231.0496 1254.6287 1263.9951 1266.7536 1270.9410 1294.8981 1354.8739 1364.2742 1368.3721 1386.9315 1401.1358 1405.7922 1455.6586 1461.1492 1466.4576 1472.9645 1482.0828 1486.1299 1487.6964 1496.4575 1564.5492 1585.8159 1607.3817 1622.6069 1634.8141 2957.9393 2981.2304 2997.3515 3017.4409 3017.4449 3094.8189 3096.9458 3106.6739 3130.0998 3134.3112 3174.0234 3183.8902 3188.7686 3191.9935 3212.8273 2.4692 4.7092 4.5967 5.7532 5.0180 3.9960 2.1093 4.7807 4.4776 5.8893 6.3116 3.8944 3.1633 5.4422 1.4394 5.0344 4.0172 4.3764 5.7157 4.8289 2.8944 3.4194 5.9199 5.3915 6.3873 6.2666 5.7532 4.3918 5.9214 3.5621 9.7582 4.0100 6.1367 2.7999 6.7776 1.2335 6.0738 1.3946 1.3722 4.9507 1.1061 10.9525 1.6000 4.1151 1.4247 1.3551 1.3687 3.6074 2.6879 1.6338 4.5042 2.5632 3.7195 1.4554 2.7498 2.1483 1.0368 1.4994 1.4359 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