Gaussian 09 GINC-KIMIK2068 CBGUSER 000285202 EM64L-G09RevD.01 27-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,11,14,12,13,9,10,4,6,5,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5;s2s3s4;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25931.inp" -scrdir="/scratch/" chk=000285202.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 000285202 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 16 16 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 6 11 8 5 8 22 6 8 16 17 7 18 19 20 21 9 10 12 23 13 24 15 25 26 14 27 14 28 29 30 31 32 1.4446 1.4568 1.2207 1.4817 1.3995 1.0287 1.5292 1.5177 1.1114 1.111 1.5116 1.113 1.1207 1.1068 1.1024 1.4006 1.4036 1.399 1.088 1.3959 1.0945 1.5178 1.1035 1.1052 1.3977 1.0886 1.3999 1.089 1.0881 1.0958 1.0971 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 6 6 6 8 8 16 3 3 3 7 7 18 1 1 1 4 4 20 5 5 9 2 2 3 7 7 12 7 7 13 1 1 1 15 15 25 9 9 14 10 10 14 12 12 13 11 11 11 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 8 22 22 8 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 9 10 10 3 4 4 12 23 23 13 24 24 15 25 26 25 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 114.7073 119.8725 116.126 118.3037 112.1835 109.9941 109.8914 108.6386 110.1538 105.772 111.5618 108.1356 108.955 111.7378 109.8717 106.4055 107.8542 104.6353 111.8419 110.8697 111.844 109.5618 120.6857 119.4269 119.887 122.1468 123.3078 114.4501 119.8977 120.3336 119.7673 119.9882 119.4578 120.5535 103.8195 108.0329 109.3554 112.4359 112.6607 110.2204 120.1931 119.8184 119.9883 120.1249 119.8922 119.9818 119.9089 120.0838 120.0065 111.4188 111.9099 110.5517 107.6885 107.8263 107.2489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 8 8 8 22 22 22 5 5 22 22 8 8 8 16 16 16 17 17 17 6 6 16 16 17 17 3 3 18 18 19 19 5 5 10 10 5 5 9 9 7 7 23 23 7 7 24 24 1 1 1 25 25 25 26 26 26 9 9 27 27 10 10 28 28 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 11 11 11 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 4 20 21 15 25 26 7 18 19 7 18 19 2 4 2 4 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 9 10 9 10 9 10 12 23 12 23 13 24 13 24 14 27 14 27 14 28 14 28 30 31 32 30 31 32 30 31 32 13 29 13 29 12 29 12 29 -125.228 116.677 -1.8441 176.0029 -64.4321 55.543 -87.8649 148.8727 33.6125 65.1003 -58.1621 -173.4223 -10.512 172.9284 -162.8985 20.5419 64.8436 178.8535 -58.539 -174.1157 -60.1059 62.5017 -58.06 55.9499 178.5574 110.1244 -73.3611 -11.6937 164.8207 -127.1202 49.3942 -106.6575 73.1248 14.5316 -165.686 132.3982 -47.8194 179.759 -0.6757 -0.0224 179.5429 -179.6739 0.5926 0.1102 -179.6233 -0.1138 179.6999 -179.6817 0.132 -0.0621 -179.684 179.6685 0.0465 157.3994 -81.9658 37.5143 40.8822 161.5171 -79.0029 -84.4002 36.2347 155.7147 0.1622 179.8492 -179.6512 0.0358 -0.0739 -179.7612 179.5477 -0.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 167 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7341 LenP2D= 24621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.43D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00095 0.00208 0.00361 0.00489 0.00722 0.00916 0.01154 0.01463 0.01942 0.02042 0.02092 0.02103 0.02105 0.02111 0.02120 0.02133 0.02604 0.03820 0.04296 0.04572 0.05076 0.05454 0.05667 0.05693 0.05776 0.05985 0.06244 0.06553 0.09540 0.10002 0.11084 0.11238 0.12335 0.13246 0.13560 0.13934 0.15632 0.15867 0.15908 0.15972 0.15995 0.16001 0.16011 0.16079 0.16438 0.20438 0.21396 0.21836 0.22027 0.22065 0.22619 0.23485 0.24316 0.24993 0.25648 0.25696 0.28938 0.29838 0.30717 0.31176 0.31789 0.32122 0.32425 0.32611 0.33055 0.33150 0.33233 0.33443 0.33639 0.33904 0.34060 0.34261 0.34293 0.34943 0.34991 0.35030 0.35095 0.37856 0.38836 0.41633 0.41699 0.42954 0.44624 0.45503 0.45686 0.45865 0.47776 0.53140 0.78809 RFO step: Lambda=-9.33085349D-08. 1 2 3 0.00218277 0.00000174 0.00000000 0.00000107 0.00000038 0.00000038 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 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 2.79248 2.78695 2.40362 2.77888 2.61076 1.94926 2.90229 2.90888 2.08496 2.09253 2.88441 2.09273 2.09157 2.09878 2.10182 2.67647 2.68198 2.67373 2.07411 2.66737 2.07222 2.88699 2.10045 2.10133 2.67040 2.07120 2.67601 2.07141 2.07089 2.08827 2.08637 2.08525 1.96711 2.13707 2.10740 2.03796 2.01917 1.90826 1.89736 1.86149 1.89982 1.87245 1.97248 1.91576 1.84486 1.91464 1.93335 1.87961 1.89515 1.90367 1.91194 1.92125 1.93812 1.89347 2.10926 2.09976 2.07408 2.15447 2.12695 2.00157 2.10699 2.08553 2.09067 2.10483 2.08010 2.09822 1.88261 1.90216 1.90973 1.93979 1.94059 1.88860 2.09544 2.09270 2.09505 2.09791 2.09258 2.09267 2.08712 2.09787 2.09819 1.92410 1.93323 1.92964 1.88928 1.89362 1.89287 -3.11456 1.07481 -0.99527 3.13542 -1.03987 1.02214 -2.04854 2.09124 0.06875 1.05003 -1.09338 -3.11587 -0.01051 -3.13103 -3.11069 0.05198 1.19639 -3.00396 -0.90677 -2.98561 -0.90278 1.19441 -0.94662 1.13621 -3.04978 2.43923 -0.72307 0.31287 -2.84943 -1.70224 1.41864 -2.19613 0.95964 -0.05210 3.10367 2.02059 -1.10682 -3.12660 0.01397 0.00102 3.14159 3.12678 -0.00582 -0.00091 -3.13351 -0.00129 3.14115 3.14133 0.00058 0.00108 -3.13332 3.13359 -0.00082 3.11981 -1.07271 1.02605 1.03563 3.12629 -1.05814 -1.06944 1.02121 3.11998 0.00143 3.14043 -3.14101 -0.00201 -0.00133 -3.14033 3.13307 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-0.00089 -0.00046 -0.00037 -0.00035 -0.00027 0.00022 0.00012 0.00014 0.00003 0.00006 -0.00017 0.00015 -0.00009 -0.00026 -0.00011 -0.00016 -0.00001 -0.00031 -0.00017 -0.00006 0.00007 -0.00104 -0.00096 -0.00094 -0.00092 -0.00084 -0.00082 -0.00098 -0.00091 -0.00089 0.00010 0.00013 -0.00005 -0.00003 0.00018 0.00016 0.00004 0.00002 2.79236 2.78692 2.40362 2.77873 2.61091 1.94923 2.90214 2.90889 2.08497 2.09259 2.88440 2.09281 2.09152 2.09877 2.10185 2.67637 2.68201 2.67375 2.07410 2.66734 2.07222 2.88699 2.10046 2.10133 2.67033 2.07119 2.67604 2.07141 2.07089 2.08826 2.08633 2.08529 1.96687 2.13698 2.10727 2.03825 2.01947 1.90820 1.89761 1.86149 1.89957 1.87218 1.97273 1.91603 1.84429 1.91463 1.93326 1.87974 1.89526 1.90374 1.91194 1.92123 1.93806 1.89337 2.10922 2.09979 2.07410 2.15443 2.12683 2.00172 2.10700 2.08550 2.09069 2.10483 2.08029 2.09804 1.88264 1.90206 1.90968 1.93976 1.94075 1.88859 2.09542 2.09271 2.09505 2.09788 2.09261 2.09267 2.08714 2.09787 2.09817 1.92411 1.93331 1.92954 1.88929 1.89359 1.89289 -3.11433 1.07496 -0.99503 3.13616 -1.03921 1.02269 -2.05059 2.08882 0.06635 1.05006 -1.09371 -3.11619 -0.00956 -3.12958 -3.11173 0.05143 1.19564 -3.00457 -0.90756 -2.98621 -0.90323 1.19378 -0.94745 1.13553 -3.05065 2.44009 -0.72269 0.31362 -2.84917 -1.70104 1.41936 -2.19710 0.95876 -0.05255 3.10330 2.02024 -1.10709 -3.12638 0.01408 0.00115 -3.14157 3.12685 -0.00599 -0.00077 -3.13361 -0.00155 3.14104 3.14117 0.00058 0.00077 -3.13349 3.13353 -0.00074 3.11878 -1.07367 1.02510 1.03472 3.12545 -1.05896 -1.07043 1.02031 3.11908 0.00153 3.14055 -3.14106 -0.00203 -0.00115 -3.14017 3.13312 -0.00591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.007218 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.883116e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 6 11 8 5 8 22 6 8 16 17 7 18 19 20 21 9 10 12 23 13 24 15 25 26 14 27 14 28 29 30 31 32 1.4777 1.4748 1.2719 1.4705 1.3816 1.0315 1.5358 1.5393 1.1033 1.1073 1.5264 1.1074 1.1068 1.1106 1.1122 1.4163 1.4192 1.4149 1.0976 1.4115 1.0966 1.5277 1.1115 1.112 1.4131 1.096 1.4161 1.0961 1.0959 1.1051 1.1041 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 8 6 6 6 8 8 16 3 3 3 7 7 18 1 1 1 4 4 20 5 5 9 2 2 3 7 7 12 7 7 13 1 1 1 15 15 25 9 9 14 10 10 14 12 12 13 11 11 11 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 8 22 22 8 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 9 10 10 3 4 4 12 23 23 13 24 24 15 25 26 25 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 112.7071 122.4452 120.7453 116.7665 115.6901 109.3355 108.7106 106.6557 108.8516 107.2837 113.015 109.7652 105.7024 109.7005 110.7727 107.6936 108.584 109.0723 109.5462 110.0798 111.0459 108.488 120.8515 120.3074 118.8363 123.442 121.865 114.6816 120.7214 119.4921 119.7864 120.5978 119.1811 120.2191 107.8656 108.9859 109.4197 111.1415 111.1874 108.2091 120.0599 119.9026 120.0375 120.2015 119.8959 119.9013 119.583 120.1993 120.2175 110.2429 110.7657 110.5601 108.2477 108.4965 108.4534 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 6 6 6 8 8 8 22 22 22 5 5 22 22 8 8 8 16 16 16 17 17 17 6 6 16 16 17 17 3 3 18 18 19 19 5 5 10 10 5 5 9 9 7 7 23 23 7 7 24 24 1 1 1 25 25 25 26 26 26 9 9 27 27 10 10 28 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 6 6 6 11 11 11 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 4 20 21 15 25 26 7 18 19 7 18 19 2 4 2 4 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 9 10 9 10 9 10 12 23 12 23 13 24 13 24 14 27 14 27 14 28 14 28 30 31 32 30 31 32 30 31 32 13 29 13 29 12 29 12 -178.4513 61.5818 -57.0245 179.6465 -59.58 58.5641 -117.3725 119.8194 3.939 60.1622 -62.6458 -178.5262 -0.6022 -179.3946 -178.2292 2.9784 68.5482 -172.1143 -51.9542 -171.0627 -51.7252 68.4349 -54.2373 65.1002 -174.7397 139.7576 -41.4289 17.9259 -163.2606 -97.5314 81.2821 -125.829 54.9834 -2.985 177.8274 115.7713 -63.4163 -179.1411 0.8003 0.0583 -180.0004 179.1516 -0.3332 -0.0523 -179.5371 -0.0739 179.9745 179.9849 0.0334 0.0619 -179.5262 179.5414 -0.0467 178.7522 -61.462 58.7882 59.3373 179.1231 -60.6267 -61.2745 58.5113 178.7615 0.082 179.9333 -179.9665 -0.1152 -0.0762 -179.9275 179.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,12,13,9,10,4,6,5,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5;s2s3s4;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.039831 0.000000 2.849834 2.294958 0.000000 2.404200 2.414232 2.453624 0.000000 4.050810 2.806255 1.481665 3.838167 0.000000 1.444632 3.418768 3.122066 1.529236 4.427824 0.000000 4.173392 3.500218 2.475137 4.529340 1.511562 4.672825 0.000000 2.949742 1.220748 1.399481 1.517716 2.493880 2.528771 3.285988 0.000000 4.701467 4.864111 3.461065 5.583417 2.531302 5.517304 1.400637 4.496049 0.000000 4.434809 3.295963 3.155048 4.602418 2.517911 4.609956 1.403646 3.407588 2.427197 0.000000 1.456823 4.533740 3.362093 3.529205 4.133261 2.443081 3.719710 3.641370 3.997176 3.832586 0.000000 5.385362 5.798813 4.648970 6.514780 3.814019 6.198056 2.423270 5.512935 1.398958 2.797380 4.353050 0.000000 5.152357 4.565071 4.424046 5.695802 3.803516 5.405632 2.424330 4.667580 2.799274 1.395893 4.200995 2.421658 0.000000 5.587914 5.678230 5.041934 6.564440 4.311532 6.149426 2.800046 5.585404 2.424335 2.422724 4.447805 1.397706 1.399869 0.000000 2.341483 5.505561 3.790968 4.558945 4.322933 3.691334 3.880265 4.527620 3.657106 4.408014 1.517842 4.006201 4.698713 4.515696 0.000000 3.372119 2.552228 3.366694 1.111365 4.633298 2.176217 5.337196 2.148662 6.497289 5.214692 4.437330 7.388164 6.290003 7.299419 5.589975 0.000000 2.643021 3.165813 2.670282 1.111022 4.125412 2.174644 5.031244 2.167896 5.961641 5.363488 3.985740 7.011093 6.508437 7.251014 4.735370 1.772213 0.000000 4.587042 3.763596 2.112019 4.544619 1.112971 5.165968 2.183954 3.341430 2.659086 3.441304 4.719785 4.050224 4.599029 4.842891 4.575303 5.399038 4.590091 0.000000 4.850105 2.461625 2.128372 4.119249 1.120675 4.945880 2.166182 2.630436 3.327398 2.746347 5.011378 4.500794 4.089509 4.806618 5.374536 4.692737 4.477965 1.788620 0.000000 2.029759 4.356847 4.097060 2.183909 5.467554 1.106789 5.752242 3.490516 6.527129 5.698644 3.100768 7.173097 6.427653 7.128566 4.245735 2.527817 2.499628 6.134392 5.988571 0.000000 2.118318 3.377490 3.535428 2.192803 4.615118 1.102402 4.583302 2.798845 5.480874 4.198775 2.482208 5.971416 4.822334 5.681351 3.951613 2.555510 3.105863 5.502859 5.043144 1.804807 0.000000 2.175816 3.180113 1.028652 2.590916 2.143767 2.876528 2.817214 2.093277 3.459273 3.613193 2.748818 4.590337 4.704771 5.114724 2.952020 3.662436 2.609674 2.478767 3.033977 3.748418 3.459148 0.000000 4.968880 5.389942 3.649058 5.916888 2.745372 5.936409 2.164460 4.889387 1.088034 3.415940 4.429404 2.156917 3.887280 3.407931 3.777799 6.898155 6.101461 2.419724 3.624234 6.888323 6.082334 3.508052 0.000000 4.504044 2.488269 3.100645 4.136743 2.709068 4.337582 2.163118 2.915197 3.415541 1.094469 4.160604 3.891805 2.167863 3.418304 5.002839 4.552870 5.002142 3.774612 2.601759 5.416347 3.856463 3.761164 4.316313 0.000000 2.082167 5.242043 4.371339 4.090271 5.170612 2.721326 4.656005 4.432066 4.902990 4.539437 1.103519 5.031022 4.676750 4.921845 2.190912 4.840788 4.610918 5.808279 5.987635 3.093611 2.533446 3.798777 5.401859 4.804066 0.000000 2.100250 3.884147 2.998094 3.493868 3.511789 2.674171 2.887581 3.210919 3.358940 2.772196 1.105200 3.681611 3.155193 3.590900 2.194975 4.332562 4.157028 4.264895 4.285737 3.575711 2.405862 2.695419 4.009680 3.110422 1.811711 0.000000 6.075066 6.835400 5.513108 7.414702 4.687358 7.026171 3.408992 6.476748 2.157927 3.885965 4.987513 1.088594 3.408547 2.158614 4.359131 8.337095 7.832950 4.733712 5.424752 7.944897 6.851436 5.333218 2.480450 4.980380 5.605217 4.482916 0.000000 5.706102 4.897831 5.174766 6.099938 4.673064 5.747301 3.411076 5.162739 3.888241 2.156278 4.751665 3.408514 1.088979 2.160810 5.453678 6.542795 7.020702 5.555265 4.811389 6.716508 4.989699 5.509259 4.976235 2.494972 5.031752 3.702303 4.308050 0.000000 6.391261 6.651689 6.095791 7.491035 5.399635 6.948548 3.888154 6.585172 3.410357 3.408056 5.133194 2.159232 2.160355 1.088112 5.169254 8.195565 8.211261 5.911336 5.872243 7.872078 6.396284 6.122702 4.305664 4.317007 5.429093 4.349035 2.487245 2.488224 0.000000 3.292632 6.362638 4.755497 5.543588 5.100809 4.550266 4.389133 5.472740 3.915720 4.795520 2.172448 3.889609 4.771509 4.339606 1.095840 6.532960 5.792077 5.344585 6.142767 5.051472 4.636101 3.983470 4.088050 5.510594 2.445288 2.715023 4.041897 5.471733 4.787696 0.000000 2.794852 5.231401 3.289879 4.639355 3.549763 4.105032 3.149450 4.298213 2.776549 3.965700 2.179467 3.359855 4.390379 4.130801 1.097057 5.717196 4.763090 3.643193 4.650388 4.819418 4.405669 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1.096144 2.180464 6.904538 6.834252 7.425833 5.594050 4.982519 6.988356 5.194008 5.302714 5.014636 2.509772 7.164502 5.438902 4.346856 0.000000 7.326113 7.495105 6.199780 8.090627 5.468405 7.659211 3.942141 7.143571 3.444075 3.444601 7.232541 2.180765 2.183635 1.095870 7.296359 8.686833 8.863539 5.937443 5.942417 8.606159 6.928348 6.242931 4.348711 4.352196 8.208069 6.436484 2.512986 2.514062 0.000000 3.396583 7.557018 5.528529 5.839152 6.349451 4.613762 6.216263 6.306529 6.374752 6.442441 2.173334 6.747025 6.809561 6.957471 1.105063 6.733902 5.923671 6.447502 7.366563 4.816267 4.796425 4.513884 6.536086 6.658359 2.528634 2.542019 7.166624 7.278306 7.517138 0.000000 2.697410 6.292413 4.072577 4.983599 4.706758 4.081124 4.635007 5.081503 4.749443 5.115571 2.179207 5.321187 5.648870 5.745890 1.104061 6.003612 5.081093 4.705902 5.767545 4.660175 4.287068 3.086136 4.819775 5.449106 3.108594 2.531775 5.781120 6.316263 6.464646 1.790022 0.000000 2.672210 6.771442 4.805516 4.971790 5.749482 4.065503 6.041570 5.507375 6.322554 6.535411 2.176158 7.041828 7.231615 7.468709 1.103468 5.945795 4.759355 5.682825 6.716995 4.281598 4.631938 3.790017 6.284902 6.664018 2.540865 3.107013 7.517844 7.838607 8.218593 1.792347 1.791049 0.000000 0.6922179 0.3630745 0.2795718 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= 183 183 183 183 183 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7135 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.93D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.492861821192 -671.508208337114 -0.015346515923 -671.677931023605 -0.169722686490 -671.187401164204 0.490529859400 -671.742946072913 -0.555544908709 -671.786098235058 -0.043152162145 -671.787567659825 -0.001469424767 -671.787605569926 -0.000037910102 -671.787613664421 -0.000008094495 -671.787580477753 0.000033186668 -671.787580545207 -0.000000067453 -671.787580726616 -0.000000181410 -671.787580826361 -0.000000099744 -671.787580844970 -0.000000018610 -671.787580845749 -0.000000000779 -671.787580845796 -0.000000000046 -671.787580845780 0.000000000016 -671.787580846 17 6.690651833307e+02 -3.620196840985e+03 1.252373917014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31871417e-01 -1.10625429e+00 -6.01960572e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 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 1 1 -0.003388664 0.001666850 -0.011348873 -0.031301049 0.023302043 0.059956096 -0.004187229 -0.002351595 0.002841180 0.011955762 0.012882960 0.003073001 -0.005043798 0.014680266 -0.002099156 0.013564348 0.005265957 -0.002829586 -0.001875383 0.011619260 -0.006130797 0.021608976 -0.014655981 -0.058716506 -0.001978126 -0.000472985 -0.003770960 0.003651148 0.006107849 0.009313155 0.003042224 -0.000224835 -0.005673172 -0.004019744 -0.007652297 -0.007356830 0.001609153 -0.002772125 0.009827839 -0.002562061 -0.009987061 0.003355435 -0.003816272 -0.007815652 -0.005182551 -0.003801118 -0.003460922 -0.000836016 -0.000953948 -0.004957171 0.000699748 0.002017703 -0.003028720 0.003292765 0.008535031 -0.005598997 -0.005055228 0.001659186 0.003563321 0.007450792 -0.001321044 -0.000545628 0.003527059 0.005260863 0.004552482 0.002509986 -0.000962151 0.002477290 -0.005611285 -0.000431963 0.001074456 0.000093410 -0.000387289 -0.005781946 0.002098068 -0.001945294 -0.004127934 0.001957353 -0.001930449 -0.003684002 -0.003116436 0.000421886 -0.001152966 0.004626279 -0.001462720 -0.004937779 0.001568194 -0.002728338 -0.005721521 0.000262915 -0.003604224 0.002063690 0.000353998 0.004374583 -0.000326308 0.000920123 0.059956096 0.011011272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.805222655202 -671.805341446689 -0.000118791487 -671.805341659009 -0.000000212320 -671.805369591889 -0.000027932879 -671.805368696505 0.000000895384 -671.805369896675 -0.000001200170 -671.805369870858 0.000000025817 -671.805369904422 -0.000000033564 -671.805369905341 -0.000000000919 -671.805369905372 -0.000000000031 -671.805369905391 -0.000000000019 -671.805369905 11 6.684044841935e+02 -3.496117079792e+03 1.190737418689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.779831 -18.718438 -14.007995 -9.987801 -9.958952 -9.956334 -9.928220 -9.913874 -9.908208 -9.906658 -9.906082 -9.905597 -9.905146 -9.902432 -9.897237 -0.946018 -0.929378 -0.830443 -0.774197 -0.723369 -0.694086 -0.675922 -0.672923 -0.622570 -0.579076 -0.557557 -0.545180 -0.529065 -0.513057 -0.470785 -0.456062 -0.451076 -0.429542 -0.416939 -0.411716 -0.404083 -0.392715 -0.376466 -0.372578 -0.369242 -0.363428 -0.348751 -0.344077 -0.335598 -0.323145 -0.320944 -0.316303 -0.310061 -0.298005 -0.295793 -0.281930 -0.227308 -0.226040 -0.221589 -0.201597 -0.189071 -0.039396 -0.036762 -0.009843 0.042312 0.076377 0.085216 0.088059 0.093525 0.099191 0.108399 0.121827 0.126375 0.129955 0.134681 0.138667 0.143603 0.150894 0.157887 0.160883 0.165509 0.169692 0.174624 0.176334 0.184731 0.186704 0.191910 0.201154 0.207408 0.219282 0.232878 0.243891 0.252050 0.257178 0.268105 0.277138 0.281153 0.288015 0.297981 0.302143 0.304650 0.314679 0.322973 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85942 0.94030 0.92366 1.28744 1.01682 1.10625 0.46127 0.24011 0.34262 1.13251 0.85921 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0.89254 0.16426 0.17237 0.03144 1.17422 0.81436 0.72656 0.68331 0.92517 0.91739 0.87527 0.21832 0.20113 0.14234 0.50608 0.26363 0.50538 0.25120 0.51422 0.26464 0.50254 0.23457 0.51466 0.27776 0.51258 0.28257 0.47466 0.17689 0.51616 0.25300 0.51483 0.23683 0.51516 0.28752 0.51447 0.28711 0.51624 0.25870 0.51622 0.25891 0.51600 0.25612 0.50764 0.28133 0.50869 0.26419 0.50840 0.26022 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 O O N 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 H H -0.310270 -0.283387 -0.359288 -0.502194 -0.532996 -0.258065 0.494248 0.197182 -0.445098 -0.371545 -0.201479 -0.218375 -0.227897 -0.243641 -0.678073 0.230289 0.243417 0.221135 0.262890 0.207582 0.204853 0.348447 0.230840 0.248335 0.197316 0.198424 0.225061 0.224868 0.227884 0.211037 0.227122 0.231380 0.00000 9.37020433e-01 -1.74750400e+00 -5.97396513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3817 -4.4417 -1.5184 5.2637 -77.6053 -100.7699 -88.0030 0.5567 3.8260 -6.6018 11.1874 -11.9772 0.7898 0.5567 3.8260 -6.6018 0.3019 -102.2522 -13.2553 -20.9612 -23.4617 -11.5375 -20.3578 -28.3671 -28.8451 9.2284 -2971.2912 -1870.6548 -768.4137 -261.0115 340.4060 -307.6338 -206.2184 274.6410 -131.9514 -686.2387 -635.5415 -424.9680 -11.7397 59.2852 -102.4955 0 -671.8053699 4.885E-9 2.118E-5 8.3175836,-8.9047471,0.5871634,0.4138917,2.8445639,-4.9082979 C01 [X(C12H17N1O2)] 0.9370204 -1.747504 -0.5973965 @ 0.000002552 0.000025952 0.000004762 0.000003432 0.000005074 -0.000033080 -0.000008418 -0.000044531 -0.000010404 0.000023607 -0.000050907 0.000035143 0.000027578 -0.000015932 -0.000019972 -0.000006403 0.000028059 -0.000031594 -0.000057405 -0.000026476 -0.000037869 0.000017857 0.000055959 0.000069253 0.000039457 0.000025938 0.000019125 -0.000004608 0.000007229 0.000006667 -0.000019045 -0.000027337 0.000023137 -0.000001975 -0.000018895 0.000027663 0.000023359 0.000008919 0.000009794 -0.000015413 0.000016442 -0.000032783 -0.000013673 -0.000018017 0.000002279 -0.000014576 0.000021554 -0.000011626 0.000004369 0.000021061 -0.000010517 -0.000012202 -0.000006237 -0.000016655 0.000030731 -0.000018792 0.000014868 -0.000014937 -0.000004860 0.000000857 0.000017385 -0.000010178 0.000005337 -0.000044984 0.000017981 -0.000045010 0.000003119 -0.000000852 0.000000875 -0.000007921 -0.000009594 0.000011868 -0.000000018 0.000012057 0.000008685 0.000011064 0.000004547 0.000006364 -0.000000156 -0.000002665 0.000002334 -0.000001001 -0.000000459 -0.000000767 0.000001264 -0.000000529 0.000003143 0.000000369 0.000006111 0.000000868 0.000008789 -0.000007099 0.000002157 0.000007802 0.000006478 -0.000004903 190.13389999999993 AuxInfo=1/0/N:15,11,14,12,13,9,10,4,6,5,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5;s2s3s4;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000285202 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,11,14,12,13,9,10,4,6,5,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5;s2s3s4;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27076.inp" -scrdir="/scratch/" chk=000285202-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 000285202 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 16 16 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000123 0.000038 0.101452 0.030588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.434254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.1698224561 184 428 184 56 56 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 32 32 32 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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,12,13,9,10,4,6,5,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5;s2s3s4;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.360860 0.000000 2.789891 2.337385 0.000000 2.447240 2.460605 2.460542 0.000000 4.106466 2.877074 1.470519 3.857727 0.000000 1.477718 3.693188 2.936936 1.535828 4.359490 0.000000 4.585353 3.957358 2.499463 4.790237 1.526363 4.898016 0.000000 3.100896 1.271943 1.381557 1.539314 2.500201 2.603453 3.567451 0.000000 5.423527 5.288533 3.637637 6.017138 2.559886 6.005364 1.416330 4.854236 0.000000 4.785412 4.061937 3.060767 4.853556 2.555469 4.786972 1.419246 3.771868 2.441156 0.000000 1.474789 5.681180 3.985132 3.789906 5.120717 2.457882 5.230754 4.444074 5.857768 5.277566 0.000000 6.293857 6.402776 4.823115 7.067639 3.862802 6.855472 2.460761 5.982850 1.414878 2.823783 6.461346 0.000000 5.749324 5.428573 4.400017 6.102583 3.856257 5.813153 2.458862 5.138670 2.820942 1.411512 5.937272 2.444995 0.000000 6.439653 6.465071 5.134947 7.107611 4.372551 6.774935 2.846272 6.104332 2.449852 2.451253 6.499535 1.413115 1.416083 0.000000 2.427216 6.555417 4.520303 4.867535 5.407879 3.775775 5.456437 5.295615 5.737528 5.790963 1.527728 6.309799 6.356479 6.601640 0.000000 3.399040 2.548978 3.339372 1.103316 4.616371 2.167525 5.512775 2.135499 6.825552 5.384629 4.607882 7.826739 6.602496 7.733774 5.820770 0.000000 2.631298 3.026466 2.897582 1.107317 4.263343 2.162409 5.381766 2.167292 6.495198 5.674993 4.034256 7.646810 6.959070 7.851802 4.904334 1.780284 0.000000 4.477265 3.628067 2.119010 4.457973 1.107422 4.986351 2.166980 3.215955 2.632362 3.461835 5.479706 4.045044 4.625457 4.861955 5.490086 5.309243 4.617623 0.000000 4.851423 2.359643 2.066021 4.038188 1.106812 4.823556 2.180172 2.514435 3.262021 2.895030 5.975660 4.481395 4.217768 4.868348 6.405675 4.584109 4.479686 1.787867 0.000000 2.118891 4.529960 4.013098 2.182546 5.454276 1.110626 6.001495 3.543751 7.087398 5.833748 2.720518 7.898076 6.790999 7.769329 4.106916 2.456852 2.535826 6.042722 5.884804 0.000000 2.126144 3.772283 3.088825 2.196071 4.335582 1.112238 4.569329 2.828456 5.717652 4.159256 2.692482 6.396683 5.047075 6.110494 4.090109 2.580604 3.097088 5.134524 4.769256 1.803884 0.000000 1.936734 3.227423 1.031504 2.534998 2.185708 2.526317 2.872674 2.063077 3.790420 3.421318 3.050234 4.885624 4.601323 5.225903 3.492439 3.566566 2.855129 2.578953 3.014602 3.567848 2.796057 0.000000 5.685229 5.631299 3.894569 6.335122 2.762365 6.424629 2.177442 5.175253 1.097574 3.436533 6.186168 2.179322 3.918513 3.442572 5.858556 7.217204 6.640252 2.369396 3.489306 7.494233 6.310659 4.004809 0.000000 4.555553 3.355468 2.875576 4.197495 2.747903 4.230966 2.175854 3.184865 3.432987 1.096570 5.179169 3.920326 2.180113 3.445978 5.955464 4.557852 5.129736 3.815397 2.846044 5.232158 3.531058 3.360715 4.339763 0.000000 2.115908 6.275867 4.843546 4.113788 6.088028 2.702755 6.274055 5.068994 6.957292 6.235568 1.111512 7.545966 6.882973 7.513626 2.189593 4.770547 4.271517 6.466057 6.872786 2.489568 3.038186 3.962179 7.288912 6.020826 0.000000 2.121793 5.722027 4.082192 4.099208 5.080385 2.701628 4.903190 4.568830 5.539552 4.698005 1.111978 5.950685 5.173138 5.784976 2.190526 4.816292 4.600362 5.593608 5.913271 3.081657 2.456457 3.261104 6.044052 4.610959 1.801222 0.000000 7.097154 7.400712 5.737906 8.028821 4.737894 7.785875 3.450677 6.959370 2.179298 3.919805 7.170877 1.096031 3.440044 2.179163 6.820798 8.834518 8.539561 4.724664 5.375267 8.812292 7.373654 5.732290 2.506520 5.016341 8.260118 6.699102 0.000000 6.228440 5.857164 5.101677 6.475455 4.730593 6.100862 3.449778 5.637778 3.917065 2.176293 6.321559 3.438744 1.096145 2.180464 6.904539 6.834253 7.425834 5.594051 4.982519 6.988357 5.194008 5.302714 5.014636 2.509773 7.164502 5.438903 4.346856 0.000000 7.326112 7.495105 6.199780 8.090627 5.468404 7.659212 3.942141 7.143572 3.444075 3.444601 7.232540 2.180765 2.183635 1.095870 7.296359 8.686833 8.863539 5.937443 5.942418 8.606159 6.928348 6.242931 4.348710 4.352196 8.208069 6.436484 2.512986 2.514062 0.000000 3.396583 7.557018 5.528528 5.839152 6.349451 4.613763 6.216263 6.306529 6.374752 6.442441 2.173334 6.747025 6.809561 6.957471 1.105063 6.733903 5.923671 6.447502 7.366563 4.816267 4.796425 4.513884 6.536085 6.658360 2.528634 2.542019 7.166624 7.278306 7.517137 0.000000 2.697410 6.292413 4.072576 4.983599 4.706759 4.081124 4.635006 5.081502 4.749443 5.115571 2.179206 5.321187 5.648869 5.745890 1.104062 6.003612 5.081092 4.705902 5.767545 4.660175 4.287068 3.086136 4.819774 5.449107 3.108594 2.531775 5.781120 6.316264 6.464645 1.790022 0.000000 2.672210 6.771442 4.805516 4.971790 5.749483 4.065503 6.041570 5.507375 6.322554 6.535411 2.176157 7.041828 7.231615 7.468709 1.103467 5.945795 4.759355 5.682825 6.716996 4.281598 4.631938 3.790017 6.284902 6.664019 2.540865 3.107013 7.517844 7.838607 8.218593 1.792347 1.791049 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,11,14,12,13,9,10,4,6,5,7,8,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.1/rA:32OO1NCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s5;s2s3s4;s7;s7;s1;s9;s10;s12s13;s11;s4;s4;s5;s5;s6;s6;s3;s9;s10;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6922180 0.3630745 0.2795718 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= 7750 NPrTT= 39147 LenC2= 7135 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.93D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.514772404185 -671.480297892027 0.034474512158 -671.671675826339 -0.191377934312 -671.695589663067 -0.023913836729 -671.799477171189 -0.103887508121 -671.804658015157 -0.005180843968 -671.805304550758 -0.000646535601 -671.805407560850 -0.000103010092 -671.805412586087 -0.000005025237 -671.805359198755 0.000053387332 -671.805358650304 0.000000548451 -671.805359457332 -0.000000807028 -671.805359470948 -0.000000013616 -671.805359506296 -0.000000035348 -671.805359508234 -0.000000001938 -671.805359508310 -0.000000000076 -671.805359508308 0.000000000002 -671.805359508 17 6.684044895635e+02 -3.496117113101e+03 1.190737441573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023818. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.01D+02 7.09D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 7.38D+01 2.49D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 1.57D-01 4.43D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 3.29D-05 6.05D-04. 53 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 5.28D-09 7.28D-06. 3 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 3.33D-13 4.95D-08. 1 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 2.51D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.885 28.578 134.989 -3.135 -4.137 128.529 234.590 64.408 236.037 -5.066 -18.156 249.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.200S 2018-03-27T12:34:35.000+02:00 -18.77983 -18.71844 -14.00799 -9.98780 -9.95895 -9.95633 -9.92822 -9.91388 -9.90821 -9.90666 -9.90608 -9.90560 -9.90515 -9.90243 -9.89724 -0.94602 -0.92938 -0.83044 -0.77420 -0.72337 -0.69409 -0.67592 -0.67292 -0.62257 -0.57908 -0.55756 -0.54518 -0.52907 -0.51305 -0.47078 -0.45606 -0.45108 -0.42954 -0.41694 -0.41171 -0.40408 -0.39271 -0.37647 -0.37258 -0.36924 -0.36343 -0.34875 -0.34408 -0.33560 -0.32314 -0.32094 -0.31630 -0.31006 -0.29801 -0.29579 -0.28193 -0.22731 -0.22604 -0.22159 -0.20159 -0.18907 -0.03940 -0.03676 -0.00984 0.04230 0.07637 0.08521 0.08806 0.09352 0.09921 0.10840 0.12183 0.12638 0.12995 0.13468 0.13867 0.14360 0.15089 0.15789 0.16090 0.16551 0.16969 0.17463 0.17634 0.18474 0.18672 0.19191 0.20116 0.20739 0.21929 0.23287 0.24389 0.25205 0.25715 0.26810 0.27715 0.28116 0.28803 0.29797 0.30216 0.30466 0.31467 0.32298 0.33322 0.33614 0.34304 0.35419 0.35697 0.36706 0.37650 0.37891 0.38966 0.40201 0.40404 0.41215 0.42141 0.42366 0.43236 0.44712 0.45305 0.46588 0.47332 0.48184 0.49686 0.50446 0.51120 0.53163 0.60625 0.60976 0.62663 0.63248 0.64561 0.66035 0.69907 0.71809 0.72631 0.76261 0.78314 0.79477 0.83700 0.84762 0.87651 0.89713 0.90289 0.90947 0.91314 0.93281 0.95651 0.96550 0.96785 0.99397 1.00259 1.01106 1.01992 1.04268 1.06530 1.07373 1.09674 1.10450 1.13231 1.14346 1.16515 1.17122 1.18632 1.22168 1.25232 1.25757 1.27993 1.33370 1.36378 1.44528 1.49664 1.70084 1.71405 22.30541 22.42361 22.48866 22.53248 22.53966 22.55727 22.60953 22.62032 22.64517 22.66119 22.68308 22.77712 31.49798 41.50778 41.57335 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 O O N 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 H H -0.310246 -0.283413 -0.359330 -0.502192 -0.532972 -0.258112 0.494304 0.197257 -0.445075 -0.371679 -0.201479 -0.218348 -0.227892 -0.243675 -0.678050 0.230283 0.243403 0.221142 0.262885 0.207587 0.204866 0.348457 0.230845 0.248377 0.197299 0.198426 0.225053 0.224866 0.227906 0.211037 0.227099 0.231374 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 O O N C C C C C C C C C C C C -0.310246 -0.283413 -0.010873 -0.028506 -0.048946 0.154341 0.494304 0.197257 -0.214231 -0.123302 0.194246 0.006704 -0.003026 -0.015769 -0.008540 0.00000 -4.40006565e-01 2.00216799e+00 2.93735976e-01 1.52885185e+02 2.85781315e+01 1.34988609e+02 -3.13523973e+00 -4.13741097e+00 1.28528663e+02 -12.1784 -5.1543 -1.9614 -0.0007 -0.0007 -0.0006 8.6723 17.1435 36.2999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7470 16.8606 36.2956 48.6725 65.5109 73.0543 155.1813 168.8207 173.6839 224.8869 236.2980 258.0166 283.6795 308.0933 386.1596 403.2830 410.2445 469.5561 495.3373 572.9191 595.8412 617.0032 674.5223 704.6326 754.4231 781.2641 800.5621 807.1740 816.5164 845.3375 854.7007 903.8135 915.5520 944.1593 976.2270 989.8093 993.6552 1011.0358 1024.8811 1027.7681 1055.7612 1073.2509 1081.5268 1093.5742 1120.0594 1140.1114 1171.2764 1185.8665 1187.8510 1211.6896 1225.6891 1243.3325 1254.4680 1277.7929 1318.7993 1324.7906 1337.5108 1350.9097 1385.6991 1390.1391 1402.6812 1434.8862 1440.7790 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