Gaussian 09 GINC-KIMIK2065 CBGUSER 000091588 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:9,6,8,11,10,4,7,5,13,12,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26OONCC3CC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s3s6;s4;s5;s7;s1s10;s2s11s12;s4;s6;s6;s8;s8;s3;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2796.inp" -scrdir="/scratch/" chk=000091588.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091588 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 16 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 25 13 26 4 8 19 5 9 14 7 10 7 8 15 16 11 17 18 20 21 22 12 23 13 24 13 1.3625 0.9709 1.3619 0.9708 1.4762 1.4608 1.0199 1.5235 1.5343 1.0985 1.4098 1.4045 1.5073 1.526 1.0965 1.0974 1.4027 1.0975 1.0957 1.0964 1.0947 1.0965 1.3961 1.0869 1.3927 1.0877 1.3909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 4 8 3 3 3 5 5 9 4 4 7 7 7 7 8 8 15 5 5 6 3 3 3 6 6 17 4 4 4 20 20 21 5 5 12 7 7 13 1 1 10 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 26 8 19 19 5 9 14 9 14 14 7 10 10 8 15 16 15 16 16 6 11 11 6 17 18 17 18 18 20 21 22 21 22 22 12 23 23 13 24 24 10 13 13 11 12 12 109.7071 109.6825 110.9966 109.2364 109.5614 113.5904 106.6393 108.0201 113.2748 106.9515 108.1503 120.2401 121.1408 118.5123 112.0212 109.9685 108.2857 108.7967 109.8515 107.8288 120.5985 120.1022 119.2678 110.1522 110.3534 109.309 110.9479 109.0759 106.9275 111.4558 111.774 111.1004 107.8149 107.9847 106.4823 120.9162 120.4908 118.5912 120.4468 119.922 119.6304 119.3611 120.512 120.1268 119.5135 120.6506 119.8347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 8 8 8 19 19 19 4 4 4 19 19 19 3 3 9 9 14 14 3 3 3 5 5 5 14 14 14 4 4 10 10 4 4 7 7 8 8 15 15 16 16 7 7 7 15 15 15 16 16 16 5 5 6 6 5 5 23 23 7 7 24 24 1 1 10 10 1 1 2 2 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 13 11 12 5 9 14 5 9 14 6 17 18 6 17 18 7 10 7 10 7 10 20 21 22 20 21 22 20 21 22 6 11 6 11 12 23 12 23 5 11 5 11 5 11 3 17 18 3 17 18 3 17 18 13 24 13 24 1 13 1 13 2 12 2 12 2 11 2 11 -157.9316 21.92 -158.0072 22.3865 -47.8387 -173.3264 70.6261 -168.7534 65.7589 -50.2886 66.0001 -56.8425 -174.1676 -173.277 63.8804 -53.4447 16.3112 -167.5016 138.1802 -45.6326 -102.7667 73.4205 68.6625 -170.6091 -51.8185 -57.0164 63.712 -177.4974 -175.3771 -54.6488 64.1418 -2.7826 179.2721 -179.0689 2.9857 -178.6678 0.8388 -2.4163 177.0904 19.5364 -162.5013 140.6514 -41.3863 -101.7582 76.2041 -50.5175 71.9757 -170.4909 -172.3065 -49.8133 67.7201 69.8706 -167.6362 -50.1028 -1.7894 178.5427 -179.7621 0.57 -179.5335 0.6143 0.9507 -178.9016 -179.6676 -0.0581 0.0012 179.6107 0.4046 -179.2005 -179.7449 0.65 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5159 LenP2D= 18001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.94D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00480 0.00878 0.00992 0.01288 0.01423 0.01617 0.02024 0.02087 0.02100 0.02118 0.02185 0.02192 0.02237 0.02423 0.03440 0.04620 0.04747 0.05218 0.05447 0.05642 0.05663 0.06270 0.06764 0.08136 0.08723 0.09097 0.10091 0.12143 0.14906 0.15424 0.15944 0.15999 0.16001 0.16012 0.16092 0.17198 0.18322 0.19694 0.22614 0.23334 0.23647 0.24313 0.24976 0.25399 0.28869 0.29154 0.29654 0.30782 0.33394 0.33857 0.33972 0.34056 0.34068 0.34084 0.34133 0.34262 0.34634 0.34909 0.35126 0.35346 0.38961 0.41682 0.43325 0.44609 0.44999 0.45906 0.46742 0.50497 0.52509 0.53160 0.53205 RFO step: Lambda=-3.04051258D-07. 1 2 3 0.00200646 0.00000282 0.00000000 0.00000360 0.00000318 0.00000318 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 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 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 2.68556 1.87573 2.68456 1.87569 2.79825 2.78876 1.94072 2.90394 2.92150 2.12279 2.69324 2.67887 2.87995 2.90965 2.09203 2.09265 2.67891 2.11435 2.08797 2.08452 2.08534 2.09199 2.65094 2.06816 2.65093 2.06983 2.68176 1.91224 1.91213 2.00051 1.94744 1.98230 1.92688 1.88950 1.93953 1.97036 1.85786 1.87973 2.12203 2.08086 2.07914 1.93385 1.92012 1.91459 1.92802 1.88969 1.87639 2.11292 2.08457 2.08570 1.88213 1.97053 1.89918 1.90889 1.92496 1.87836 1.91803 1.95334 1.92347 1.90104 1.89199 1.87447 2.11032 2.11648 2.05620 2.10986 2.10495 2.06829 2.08848 2.10152 2.09241 2.09323 2.10083 2.08772 -2.44212 0.74181 -2.44565 0.75297 -0.81384 -2.97876 1.24351 -3.09805 1.02022 -1.04070 1.19786 -0.91303 -2.99723 -2.81816 1.35414 -0.73006 0.20164 -2.99218 2.31923 -0.87459 -1.90524 1.18413 1.10784 -3.06081 -0.97614 -1.03079 1.08374 -3.11477 -3.07665 -0.96212 1.12255 -0.00228 3.13921 -3.09170 0.04979 -3.12115 -0.00031 -0.03048 3.09036 0.35730 -2.78419 2.49437 -0.64712 -1.72814 1.41355 -0.90117 1.24781 -2.97285 -3.03363 -0.88465 1.17787 1.19917 -2.93503 -0.87251 -0.01130 3.11580 3.13019 -0.02590 -3.12721 -0.02772 0.03444 3.13393 -3.13197 -0.04697 0.02382 3.10882 -0.03283 -3.11758 -3.13199 0.06645 -0.00013 0.00001 -0.00012 0.00002 0.00001 -0.00007 0.00004 -0.00010 0.00003 0.00004 -0.00007 0.00004 -0.00001 0.00007 0.00001 0.00003 0.00003 0.00005 0.00003 0.00001 0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00003 0.00004 -0.00006 -0.00006 0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00008 -0.00010 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00006 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00003 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00037 -0.00008 -0.00033 -0.00007 -0.00029 -0.00037 -0.00011 -0.00010 0.00015 0.00001 -0.00027 0.00010 -0.00004 -0.00002 -0.00001 0.00000 0.00010 0.00004 0.00005 0.00000 0.00004 0.00000 -0.00018 0.00000 -0.00016 -0.00002 0.00022 0.00011 0.00006 0.00050 0.00014 0.00018 0.00013 0.00006 0.00016 -0.00020 -0.00008 -0.00007 0.00014 -0.00014 0.00000 -0.00006 -0.00001 0.00002 -0.00010 0.00010 0.00006 -0.00008 0.00002 0.00006 0.00010 0.00016 -0.00005 -0.00006 -0.00002 -0.00012 0.00003 0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00004 -0.00019 0.00015 0.00002 -0.00019 0.00017 0.00003 0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00123 0.00105 0.00121 0.00116 0.00125 0.00137 0.00134 0.00045 0.00057 0.00053 -0.00074 -0.00082 -0.00073 0.00007 -0.00002 0.00007 -0.00090 -0.00101 -0.00087 -0.00098 -0.00112 -0.00123 0.00053 0.00052 0.00054 0.00046 0.00045 0.00047 0.00072 0.00071 0.00073 -0.00016 -0.00015 -0.00004 -0.00004 0.00008 -0.00010 -0.00002 -0.00020 0.00069 0.00069 0.00051 0.00051 0.00059 0.00059 -0.00021 0.00000 -0.00020 -0.00009 0.00013 -0.00008 -0.00016 0.00005 -0.00015 0.00016 -0.00006 0.00016 -0.00005 -0.00021 -0.00002 -0.00003 0.00015 -0.00025 -0.00020 -0.00005 0.00000 0.00036 0.00031 0.00017 0.00013 -0.00009 0.00009 -0.00007 0.00009 0.00013 -0.00001 0.00011 -0.00018 0.00007 0.00009 -0.00003 0.00012 -0.00003 0.00019 0.00003 0.00006 0.00009 0.00014 0.00005 0.00001 0.00004 0.00003 0.00004 0.00012 0.00007 0.00008 0.00010 -0.00008 -0.00006 0.00064 0.00001 0.00007 0.00006 0.00004 0.00049 -0.00040 -0.00012 -0.00007 0.00040 -0.00042 0.00007 -0.00020 0.00013 0.00016 0.00014 -0.00014 -0.00009 -0.00010 -0.00011 0.00021 0.00009 0.00040 -0.00025 -0.00018 -0.00008 0.00001 -0.00003 -0.00028 -0.00017 0.00023 0.00000 0.00026 0.00004 0.00001 -0.00005 0.00010 0.00004 -0.00015 0.00020 -0.00015 -0.00007 0.00018 -0.00018 -0.00002 -0.00064 -0.00020 -0.00048 -0.00010 0.00225 0.00268 0.00245 0.00156 0.00199 0.00176 -0.00082 -0.00091 -0.00100 -0.00013 -0.00022 -0.00031 -0.00240 -0.00124 -0.00257 -0.00142 -0.00296 -0.00180 -0.00109 -0.00101 -0.00098 -0.00094 -0.00085 -0.00082 -0.00052 -0.00044 -0.00041 0.00102 0.00058 -0.00012 -0.00056 -0.00063 -0.00060 0.00051 0.00054 0.00046 0.00090 0.00059 0.00103 0.00065 0.00109 -0.00049 -0.00005 -0.00020 -0.00061 -0.00018 -0.00032 -0.00049 -0.00006 -0.00020 0.00037 0.00029 -0.00006 -0.00014 0.00019 -0.00025 0.00015 -0.00028 0.00028 -0.00011 0.00035 -0.00003 -0.00076 -0.00039 -0.00033 0.00004 -0.00046 0.00001 -0.00040 0.00002 -0.00016 -0.00038 -0.00001 -0.00028 0.00021 0.00010 -0.00031 0.00022 -0.00007 0.00017 0.00002 0.00006 0.00019 0.00018 0.00009 0.00001 0.00008 0.00004 -0.00014 0.00012 -0.00009 0.00006 0.00032 0.00003 0.00000 0.00113 0.00014 0.00023 0.00019 0.00009 0.00065 -0.00060 -0.00020 -0.00014 0.00054 -0.00056 0.00007 -0.00026 0.00012 0.00019 0.00004 -0.00004 -0.00003 -0.00019 -0.00009 0.00027 0.00019 0.00055 -0.00030 -0.00024 -0.00010 -0.00012 0.00000 -0.00025 -0.00016 0.00019 -0.00002 0.00025 0.00008 -0.00018 0.00010 0.00012 -0.00015 0.00003 0.00023 -0.00013 -0.00011 0.00024 -0.00019 -0.00006 0.00059 0.00085 0.00073 0.00107 0.00350 0.00406 0.00379 0.00200 0.00256 0.00229 -0.00156 -0.00174 -0.00174 -0.00006 -0.00024 -0.00024 -0.00329 -0.00224 -0.00344 -0.00240 -0.00407 -0.00302 -0.00056 -0.00048 -0.00044 -0.00048 -0.00040 -0.00035 0.00019 0.00027 0.00032 0.00086 0.00043 -0.00016 -0.00060 -0.00056 -0.00070 0.00048 0.00034 0.00115 0.00159 0.00110 0.00154 0.00124 0.00168 -0.00070 -0.00005 -0.00040 -0.00070 -0.00005 -0.00040 -0.00066 -0.00001 -0.00036 0.00052 0.00024 0.00009 -0.00019 -0.00002 -0.00027 0.00012 -0.00013 0.00003 -0.00031 0.00031 -0.00003 -0.00040 -0.00007 -0.00015 0.00018 2.68510 1.87573 2.68416 1.87571 2.79809 2.78838 1.94072 2.90366 2.92171 2.12289 2.69293 2.67909 2.87987 2.90982 2.09205 2.09271 2.67910 2.11454 2.08806 2.08453 2.08542 2.09203 2.65080 2.06828 2.65084 2.06989 2.68209 1.91227 1.91212 2.00164 1.94758 1.98253 1.92708 1.88959 1.94018 1.96976 1.85767 1.87959 2.12257 2.08030 2.07921 1.93359 1.92024 1.91478 1.92806 1.88965 1.87636 2.11273 2.08448 2.08598 1.88232 1.97108 1.89888 1.90865 1.92487 1.87825 1.91803 1.95309 1.92331 1.90123 1.89197 1.87472 2.11040 2.11630 2.05630 2.10998 2.10479 2.06832 2.08871 2.10139 2.09230 2.09347 2.10064 2.08766 -2.44153 0.74266 -2.44492 0.75403 -0.81034 -2.97470 1.24730 -3.09605 1.02277 -1.03841 1.19630 -0.91476 -2.99897 -2.81822 1.35390 -0.73030 0.19835 -2.99442 2.31578 -0.87698 -1.90931 1.18111 1.10728 -3.06129 -0.97657 -1.03127 1.08334 -3.11513 -3.07646 -0.96185 1.12287 -0.00141 3.13964 -3.09186 0.04919 -3.12171 -0.00101 -0.03000 3.09069 0.35845 -2.78260 2.49547 -0.64558 -1.72690 1.41523 -0.90187 1.24776 -2.97326 -3.03433 -0.88470 1.17747 1.19851 -2.93504 -0.87287 -0.01078 3.11603 3.13029 -0.02609 -3.12722 -0.02800 0.03457 3.13380 -3.13194 -0.04728 0.02414 3.10879 -0.03323 -3.11765 -3.13214 0.06662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000030 0.009172 0.002007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.325583e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 25 13 26 4 8 19 5 9 14 7 10 7 8 15 16 11 17 18 20 21 22 12 23 13 24 13 1.4211 0.9926 1.4206 0.9926 1.4808 1.4757 1.027 1.5367 1.546 1.1233 1.4252 1.4176 1.524 1.5397 1.1071 1.1074 1.4176 1.1189 1.1049 1.1031 1.1035 1.107 1.4028 1.0944 1.4028 1.0953 1.4191 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 4 4 8 3 3 3 5 5 9 4 4 7 7 7 7 8 8 15 5 5 6 3 3 3 6 6 17 4 4 4 20 20 21 5 5 12 7 7 13 1 1 10 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 26 8 19 19 5 9 14 9 14 14 7 10 10 8 15 16 15 16 16 6 11 11 6 17 18 17 18 18 20 21 22 21 22 22 12 23 23 13 24 24 10 13 13 11 12 12 109.5633 109.5567 114.6207 111.5802 113.5777 110.4023 108.2602 111.1269 112.8931 106.4478 107.7007 121.5834 119.2244 119.1257 110.8016 110.015 109.6981 110.4676 108.2711 107.5094 121.0611 119.4369 119.5019 107.8382 112.9031 108.8148 109.3713 110.2923 107.6223 109.8951 111.9182 110.2066 108.9214 108.4031 107.399 120.9126 121.2654 117.8117 120.886 120.6045 118.5045 119.661 120.4084 119.8862 119.9335 120.3688 119.6176 -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 = -0.0001|-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 = 0.0|-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 25 25 26 26 8 8 8 19 19 19 4 4 4 19 19 19 3 3 9 9 14 14 3 3 3 5 5 5 14 14 14 4 4 10 10 4 4 7 7 8 8 15 15 16 16 7 7 7 15 15 15 16 16 16 5 5 6 6 5 5 23 23 7 7 24 24 1 1 10 1 1 2 2 3 3 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 13 13 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 13 11 12 5 9 14 5 9 14 6 17 18 6 17 18 7 10 7 10 7 10 20 21 22 20 21 22 20 21 22 6 11 6 11 12 23 12 23 5 11 5 11 5 11 3 17 18 3 17 18 3 17 18 13 24 13 24 1 13 1 13 2 12 2 12 2 11 2 -139.923 42.5026 -140.1254 43.1419 -46.6295 -170.6702 71.2479 -177.5052 58.4541 -59.6278 68.6324 -52.3126 -171.7286 -161.4684 77.5867 -41.8294 11.553 -171.439 132.882 -50.1101 -109.1623 67.8457 63.4747 -175.3715 -55.9287 -59.0601 62.0937 -178.4635 -176.2793 -55.1255 64.3173 -0.1304 179.8637 -177.1413 2.8529 -178.8287 -0.0178 -1.7465 177.0644 20.472 -159.5221 142.917 -37.0772 -99.0152 80.9907 -51.6331 71.4944 -170.3319 -173.8141 -50.6867 67.4871 68.7074 -168.1651 -49.9914 -0.6475 178.5219 179.3467 -1.4839 -179.1757 -1.5885 1.9735 179.5607 -179.4484 -2.6911 1.3651 178.1225 -1.8809 -178.6239 -179.4499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:9,6,8,11,10,4,7,5,13,12,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26OONCC3CC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s3s6;s4;s5;s7;s1s10;s2s11s12;s4;s6;s6;s8;s8;s3;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776988 0.000000 6.156623 6.434099 0.000000 4.931631 5.700828 1.476248 0.000000 3.672038 4.177662 2.510041 1.523455 0.000000 5.664992 4.890402 2.449218 2.945072 2.534347 0.000000 4.157882 3.664790 2.850856 2.544011 1.409847 1.507277 0.000000 6.410553 6.139993 1.460816 2.420478 2.839338 1.526005 2.515040 0.000000 5.220341 6.480777 2.414613 1.534254 2.553827 4.248553 3.754020 3.735260 0.000000 2.381355 3.663569 3.810443 2.550772 1.404465 3.810042 2.418795 4.228291 3.036252 0.000000 3.657509 2.379755 4.246151 3.833638 2.436981 2.511310 1.402685 3.800898 4.903069 2.784582 0.000000 1.362491 2.391817 4.938419 3.837105 2.436494 4.302573 2.795528 5.092533 4.381183 1.396114 2.408722 0.000000 2.390698 1.361877 5.113736 4.339015 2.815862 3.797884 2.426351 4.923321 5.157266 2.415189 1.392746 1.390926 0.000000 5.179875 6.098323 2.095102 1.098539 2.122169 3.485258 3.110495 2.734844 2.147274 2.904051 4.331894 4.182307 4.762256 0.000000 6.117339 4.949223 3.384757 3.867471 3.350520 1.096543 2.145497 2.146958 5.262519 4.501443 2.694297 4.780739 4.047445 4.211393 0.000000 6.096442 5.178837 2.782268 3.479909 3.110389 1.097354 2.124614 2.161062 4.519307 4.330548 2.900507 4.757216 4.179078 4.231466 1.772971 0.000000 6.469265 6.298722 2.110359 2.651585 3.081757 2.174997 2.878293 1.097462 4.087376 4.344125 4.076007 5.206825 5.100722 2.510548 2.432187 3.071027 0.000000 7.459006 7.011197 2.095930 3.366958 3.891429 2.149887 3.446378 1.095652 4.509438 5.291701 4.635568 6.125829 5.855736 3.675860 2.518080 2.420607 1.762125 0.000000 6.959502 7.402408 1.019920 2.052236 3.373376 3.336213 3.829111 2.042528 2.644912 4.580921 5.231016 5.799510 6.069012 2.316188 4.161590 3.662774 2.425192 2.344044 0.000000 5.257138 6.371622 2.748053 2.187842 2.807619 4.315730 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1.13224 0.85948 0.94707 0.88663 1.00572 1.17069 1.30814 0.19412 0.39942 0.50720 1.13224 0.85948 0.94736 0.88622 1.01136 1.16912 1.30386 0.21529 0.38251 0.50320 1.15939 0.83090 0.83780 0.78662 0.92185 0.91099 1.20989 0.12177 0.05780 0.45345 1.17430 0.81406 0.72986 0.58195 0.84427 0.85406 0.91702 0.11909 0.03813 0.12771 1.17433 0.81383 0.75117 0.40676 0.90302 0.91604 0.79025 -0.10264 -0.20242 0.19758 1.17420 0.81415 0.72572 0.62464 0.87346 0.90255 0.92855 0.08114 0.17855 0.20064 1.17433 0.81387 0.75095 0.40412 0.91344 0.91102 0.78171 -0.11171 -0.17603 0.20156 1.17427 0.81422 0.73109 0.62283 0.91659 0.82903 0.91074 0.18085 0.07932 0.20845 1.17423 0.81424 0.72880 0.68313 0.92074 0.88328 0.91637 0.21640 0.17095 0.21697 1.17426 0.81401 0.74414 0.55291 0.90878 0.94699 0.80265 0.11419 0.21656 0.25337 1.17428 0.81401 0.74521 0.54516 0.91603 0.93665 0.80376 0.11002 0.22100 0.25246 1.17425 0.81397 0.76537 0.27968 0.86079 0.87655 0.86887 0.02145 0.03252 0.21431 1.17426 0.81396 0.76706 0.27741 0.80683 0.93358 0.86471 0.00451 0.03599 0.20797 0.52200 0.27347 0.51686 0.27342 0.51426 0.24694 0.52175 0.28277 0.52117 0.25661 0.51447 0.22816 0.51079 0.24393 0.51703 0.27557 0.51503 0.27823 0.51612 0.23214 0.51557 0.22535 0.49847 0.17103 0.49837 0.17046 0.1169 -0.0734 1.1710 1.1791 -61.8025 -78.3499 -80.0545 -1.7644 -4.4351 -1.0935 11.5998 -4.9476 -6.6522 -1.7644 -4.4351 -1.0935 61.6426 15.3170 -0.5653 -20.0201 -14.1061 12.3702 10.3742 1.3489 -0.0630 -1.2424 -1771.9151 -952.7748 -143.1210 -66.8549 -45.4245 3.6916 -9.2064 1.0959 -3.8129 -589.6686 -407.2619 -188.7593 -12.4294 4.6435 -4.4096 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 0 166.11249999999995 AuxInfo=1/0/N:9,6,8,11,10,4,7,5,13,12,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26OONCC3CC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s3s6;s4;s5;s7;s1s10;s2s11s12;s4;s6;s6;s8;s8;s3;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856943 0.000000 6.202796 6.484449 0.000000 4.988847 5.795398 1.480772 0.000000 3.747191 4.259037 2.478032 1.536698 0.000000 5.776944 4.984677 2.437352 3.016345 2.568090 0.000000 4.253616 3.748763 2.816876 2.585870 1.425201 1.524001 0.000000 6.489616 6.219520 1.475749 2.488235 2.853795 1.539720 2.521901 0.000000 5.275770 6.544201 2.453033 1.545990 2.569027 4.285218 3.765147 3.807727 0.000000 2.441449 3.742694 3.793116 2.549152 1.417599 3.858207 2.451024 4.248246 3.051091 0.000000 3.741220 2.444349 4.229982 3.877641 2.454942 2.541666 1.417618 3.819458 4.912522 2.812572 0.000000 1.421139 2.463840 4.927385 3.849439 2.453717 4.355877 2.832503 5.115026 4.392443 1.402818 2.439164 0.000000 2.464789 1.420607 5.103529 4.374822 2.838442 3.839785 2.453406 4.948071 5.166972 2.442488 1.402813 1.419128 0.000000 5.178169 6.196438 2.157232 1.123332 2.144958 3.631694 3.203069 2.871640 2.169794 2.858775 4.412103 4.159527 4.805746 0.000000 6.220699 5.012638 3.406669 3.973483 3.399851 1.107052 2.168652 2.188239 5.332112 4.557051 2.705869 4.827392 4.073671 4.412248 0.000000 6.257462 5.340083 2.734437 3.512139 3.147525 1.107383 2.164850 2.160128 4.495099 4.400691 2.990375 4.859017 4.276714 4.335208 1.785927 0.000000 6.491563 6.316201 2.171378 2.751216 3.083546 2.182987 2.863879 1.118868 4.218204 4.332479 4.048424 5.176760 5.074622 2.691687 2.466419 3.080784 0.000000 7.561016 7.125088 2.109596 3.419066 3.916272 2.184391 3.476563 1.104904 4.562212 5.324954 4.688050 6.172633 5.911134 3.794840 2.581240 2.435537 1.794770 0.000000 7.043047 7.490932 1.026986 2.089508 3.386305 3.348349 3.836871 2.108310 2.662632 4.604563 5.252534 5.828418 6.098953 2.474060 4.235659 3.570588 2.631099 2.354408 0.000000 5.377433 6.428504 2.727703 2.183466 2.813580 4.269338 3.782658 4.055850 1.103079 3.310384 4.829289 4.477844 5.111930 3.091472 5.364731 4.216741 4.698598 4.721113 3.046066 0.000000 4.748761 6.468367 3.429405 2.209407 2.868306 5.034624 4.234220 4.670930 1.103513 2.816338 5.193852 4.127103 5.155292 2.495583 6.029415 5.335519 4.924310 5.521408 3.668345 1.795541 0.000000 6.326118 7.619403 2.672668 2.190414 3.522114 4.897445 4.636483 4.112283 1.107035 4.096312 5.881444 5.465103 6.227645 2.532463 5.932237 5.076195 4.493961 4.680642 2.437722 1.792580 1.781533 0.000000 2.630564 4.606084 4.194868 2.765776 2.194940 4.756927 3.453984 4.891131 2.841276 1.094422 3.906292 2.144359 3.420566 2.864702 5.515352 5.287388 4.915403 5.953707 4.832927 3.274075 2.232697 3.802036 0.000000 4.614251 2.648180 4.869231 4.770609 3.453708 2.752769 2.188689 4.206451 5.856835 3.907701 1.095308 3.423837 2.152700 5.316662 2.545724 3.048346 4.462199 4.898218 5.879579 5.703176 6.225139 6.780095 5.001170 0.000000 0.992592 2.580857 6.854758 5.693833 4.380084 6.175986 4.683226 6.966875 6.139904 3.177555 3.954478 1.987349 2.606666 5.799059 6.460398 6.721787 6.872062 8.033716 7.724191 6.281368 5.644132 7.181364 3.456214 4.683156 0.000000 2.586952 0.992574 6.990798 6.198484 4.688340 5.692085 4.379796 6.897074 6.738213 3.959264 3.180323 2.608687 1.986790 6.642473 5.839997 5.954768 7.056083 7.822314 7.980367 6.548817 6.553158 7.839033 4.680208 3.476176 2.345695 0.000000 1.4295728 0.5573880 0.4164508 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5156 LenP2D= 17916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.998538424115 -593.063015598841 -0.064477174726 -593.239414855155 -0.176399256314 -593.251534346694 -0.012119491539 -593.264372242702 -0.012837896008 -593.265395220853 -0.001022978151 -593.265419528646 -0.000024307793 -593.265424332150 -0.000004803505 -593.265467363145 -0.000043030994 -593.265467336193 0.000000026952 -593.265467619864 -0.000000283671 -593.265467704639 -0.000000084775 -593.265467712329 -0.000000007690 -593.265467712434 -0.000000000105 -593.265467712441 -0.000000000007 -593.265467712443 -0.000000000002 -593.265467712 16 5.912367090425e+02 -2.991566077313e+03 1.003544948258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.60068979e-02 -2.88675951e-02 4.60696624e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019091580 -0.033398061 -0.003039994 0.028004853 0.026045081 0.002791156 0.007128586 0.006171780 -0.008340294 -0.004031750 -0.011376986 -0.008965398 -0.005816107 0.002390919 0.000242313 -0.000558140 0.000096311 0.002599712 -0.002729535 0.004226401 -0.002195792 -0.004757577 0.008407883 -0.005123136 0.004491523 -0.005492252 0.000151372 -0.004119083 -0.005585105 -0.000672425 -0.002206256 0.003281346 0.002178813 -0.032820270 0.000604026 0.003469023 -0.029072304 0.008258844 -0.003068389 0.001756530 -0.005758554 0.014776780 0.001852111 0.006605070 0.001773755 -0.004018463 0.002480658 -0.005476734 0.004571573 0.003445087 0.014328976 -0.005761610 0.003431057 -0.001711363 -0.008276979 -0.005740897 -0.002404887 0.000582887 0.003215447 -0.003762226 0.004294673 -0.005211319 0.002371776 -0.006609561 -0.000431445 0.001049886 0.001284400 -0.005172409 0.000219259 0.002555763 0.004507894 -0.000782757 0.018185850 0.001588077 0.010286322 0.016977308 -0.006588854 -0.010695748 0.033398061 0.009795751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.281017619243 -593.281038876700 -0.000021257456 -593.281037413070 0.000001463630 -593.281039661293 -0.000002248224 -593.281039678817 -0.000000017523 -593.281039691999 -0.000000013183 -593.281039692723 -0.000000000724 -593.281039692746 -0.000000000023 -593.281039692768 -0.000000000023 -593.281039693 9 5.903801447425e+02 -2.970234917869e+03 9.935757219910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85945 0.94716 0.90560 1.02864 1.17241 1.24683 0.26167 0.42537 0.47378 1.13232 0.85945 0.94716 0.90564 1.00659 1.19792 1.24350 0.26487 0.42532 0.47123 1.15934 0.83103 0.82882 0.77646 0.92795 0.90813 1.21314 0.14252 0.07654 0.47110 1.17436 0.81409 0.72875 0.59659 0.83391 0.84594 0.91015 0.11330 0.02914 0.12954 1.17437 0.81385 0.75133 0.43134 0.89864 0.90709 0.78156 -0.09710 -0.20287 0.19628 1.17425 0.81416 0.72492 0.64065 0.86750 0.89384 0.91971 0.08597 0.17479 0.19947 1.17438 0.81390 0.75070 0.43106 0.90568 0.90159 0.77614 -0.09638 -0.18466 0.19848 1.17433 0.81426 0.73014 0.63725 0.91194 0.81239 0.90334 0.17378 0.07428 0.20933 1.17426 0.81427 0.72782 0.69214 0.91578 0.88081 0.90835 0.21408 0.17695 0.20664 1.17431 0.81400 0.74577 0.55994 0.90563 0.94139 0.79403 0.11293 0.20707 0.25267 1.17433 0.81401 0.74676 0.55920 0.90942 0.93342 0.79309 0.11922 0.21795 0.25319 1.17438 0.81399 0.76125 0.34989 0.84234 0.85871 0.84950 0.02040 0.00794 0.21469 1.17439 0.81399 0.76255 0.34535 0.78598 0.91574 0.84725 0.00513 0.00876 0.21018 0.51202 0.29249 0.51280 0.27914 0.51014 0.25474 0.51253 0.29477 0.51672 0.26804 0.50724 0.23180 0.50783 0.25075 0.51266 0.27576 0.51096 0.28557 0.51251 0.23786 0.51176 0.23214 0.48061 0.16387 0.48042 0.16329 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.453228 -0.454007 -0.335032 -0.175779 0.345516 -0.495259 0.329101 -0.441051 -0.711092 -0.507742 -0.520584 0.106912 0.130675 0.195490 0.208059 0.235119 0.192698 0.215237 0.260960 0.241424 0.211580 0.203467 0.249626 0.256097 0.355525 0.356290 0.00000 -3.15770485e-01 -2.71835777e-02 3.45130462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8026 -0.0691 0.8772 1.1910 -63.7491 -78.1468 -78.7052 -1.4556 -3.2397 -1.9830 9.7846 -4.6131 -5.1715 -1.4556 -3.2397 -1.9830 41.6360 15.5045 -2.8940 -21.3241 -12.8313 6.0626 15.2659 0.9145 0.1037 -5.6998 -1834.4806 -976.7279 -155.1897 -59.6942 -32.3571 8.9403 -7.4774 3.2428 -2.1726 -597.4232 -391.2412 -194.6262 -25.6149 6.2683 -5.3332 0 -593.2810397 8.862E-9 5.3E-5 7.2745964,-3.4297368,-3.8448596,-1.0822133,-2.4086354,-1.474286 C01 [X(C10H13N1O2)] -0.3157705 -0.0271836 0.3451305 @ -0.000112182 0.000027618 -0.000010371 -0.000106577 0.000029136 0.000022230 0.000076977 0.000125351 0.000006015 0.000007578 -0.000033028 0.000017117 -0.000128906 0.000164192 0.000051470 0.000069968 -0.000025435 0.000009117 -0.000035732 -0.000029903 -0.000057825 -0.000049301 -0.000113767 -0.000038163 0.000049270 -0.000058074 -0.000086162 0.000038130 0.000009001 -0.000037356 0.000021842 -0.000070568 0.000066944 0.000095266 -0.000107351 0.000048409 0.000111659 0.000080386 -0.000057285 0.000039870 -0.000054069 0.000027870 -0.000003966 0.000015985 -0.000012951 -0.000026012 0.000010292 -0.000021511 0.000010812 0.000026229 0.000051604 -0.000035876 -0.000016939 -0.000030110 -0.000037043 -0.000023367 0.000027123 -0.000010586 0.000010293 -0.000006969 0.000039269 0.000008606 0.000031618 -0.000014888 0.000017965 0.000005656 0.000006645 -0.000040017 0.000004225 0.000011303 0.000025685 -0.000006959 -0.000002282 0.000045533 0.000000296 -0.000015241 -0.000023752 -0.000004031 166.11249999999995 AuxInfo=1/0/N:9,6,8,11,10,4,7,5,13,12,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26OONCC3CC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s3s6;s4;s5;s7;s1s10;s2s11s12;s4;s6;s6;s8;s8;s3;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000091588 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:9,6,8,11,10,4,7,5,13,12,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26OONCC3CC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s3s6;s4;s5;s7;s1s10;s2s11s12;s4;s6;s6;s8;s8;s3;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3292.inp" -scrdir="/scratch/" chk=000091588-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 000091588 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 16 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000163 0.000053 0.021692 0.006852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.9980023689 156 364 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:9,6,8,11,10,4,7,5,13,12,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26OONCC3CC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s3s6;s4;s5;s7;s1s10;s2s11s12;s4;s6;s6;s8;s8;s3;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856943 0.000000 6.202797 6.484450 0.000000 4.988847 5.795398 1.480772 0.000000 3.747192 4.259038 2.478032 1.536697 0.000000 5.776945 4.984678 2.437352 3.016345 2.568090 0.000000 4.253616 3.748763 2.816877 2.585870 1.425201 1.524002 0.000000 6.489617 6.219521 1.475749 2.488234 2.853795 1.539720 2.521901 0.000000 5.275770 6.544202 2.453033 1.545990 2.569027 4.285218 3.765147 3.807727 0.000000 2.441449 3.742694 3.793116 2.549152 1.417599 3.858207 2.451023 4.248246 3.051091 0.000000 3.741220 2.444350 4.229982 3.877641 2.454943 2.541666 1.417618 3.819458 4.912522 2.812571 0.000000 1.421140 2.463840 4.927385 3.849439 2.453718 4.355877 2.832502 5.115025 4.392444 1.402818 2.439164 0.000000 2.464789 1.420608 5.103529 4.374822 2.838442 3.839785 2.453406 4.948071 5.166972 2.442488 1.402813 1.419128 0.000000 5.178169 6.196438 2.157232 1.123332 2.144957 3.631694 3.203070 2.871640 2.169794 2.858775 4.412103 4.159527 4.805746 0.000000 6.220699 5.012638 3.406669 3.973482 3.399851 1.107052 2.168652 2.188239 5.332111 4.557050 2.705868 4.827392 4.073671 4.412248 0.000000 6.257462 5.340082 2.734437 3.512139 3.147525 1.107382 2.164849 2.160127 4.495098 4.400690 2.990374 4.859016 4.276714 4.335208 1.785926 0.000000 6.491563 6.316201 2.171379 2.751216 3.083545 2.182987 2.863880 1.118869 4.218204 4.332479 4.048424 5.176759 5.074622 2.691687 2.466418 3.080784 0.000000 7.561016 7.125087 2.109595 3.419066 3.916271 2.184391 3.476563 1.104903 4.562211 5.324954 4.688050 6.172633 5.911133 3.794840 2.581239 2.435537 1.794771 0.000000 7.043048 7.490932 1.026986 2.089508 3.386304 3.348348 3.836872 2.108309 2.662632 4.604562 5.252534 5.828418 6.098953 2.474060 4.235658 3.570588 2.631099 2.354408 0.000000 5.377433 6.428504 2.727702 2.183466 2.813579 4.269337 3.782657 4.055849 1.103079 3.310383 4.829288 4.477844 5.111930 3.091471 5.364730 4.216740 4.698598 4.721112 3.046066 0.000000 4.748761 6.468368 3.429405 2.209407 2.868306 5.034624 4.234220 4.670930 1.103513 2.816338 5.193852 4.127103 5.155292 2.495583 6.029415 5.335518 4.924310 5.521408 3.668345 1.795541 0.000000 6.326118 7.619404 2.672668 2.190414 3.522113 4.897445 4.636483 4.112283 1.107034 4.096312 5.881444 5.465102 6.227644 2.532463 5.932237 5.076195 4.493961 4.680642 2.437722 1.792580 1.781532 0.000000 2.630564 4.606084 4.194868 2.765777 2.194941 4.756927 3.453984 4.891131 2.841276 1.094422 3.906292 2.144359 3.420566 2.864703 5.515352 5.287388 4.915403 5.953707 4.832928 3.274075 2.232697 3.802036 0.000000 4.614251 2.648181 4.869231 4.770609 3.453709 2.752770 2.188688 4.206451 5.856835 3.907701 1.095309 3.423837 2.152700 5.316662 2.545724 3.048346 4.462199 4.898218 5.879579 5.703175 6.225139 6.780095 5.001171 0.000000 0.992592 2.580857 6.854758 5.693833 4.380084 6.175986 4.683225 6.966876 6.139904 3.177555 3.954478 1.987349 2.606666 5.799059 6.460397 6.721786 6.872062 8.033715 7.724190 6.281367 5.644132 7.181363 3.456213 4.683156 0.000000 2.586952 0.992574 6.990798 6.198484 4.688341 5.692085 4.379795 6.897074 6.738213 3.959263 3.180323 2.608687 1.986790 6.642473 5.839996 5.954768 7.056082 7.822313 7.980367 6.548816 6.553158 7.839033 4.680208 3.476176 2.345695 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:9,6,8,11,10,4,7,5,13,12,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:26OONCC3CC3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s3s6;s4;s5;s7;s1s10;s2s11s12;s4;s6;s6;s8;s8;s3;s9;s9;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4295728 0.5573880 0.4164508 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= 5460 NPrTT= 27807 LenC2= 5156 LenP2D= 17916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.42D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.032333004535 -593.083022348504 -0.050689343969 -593.252802243490 -0.169779894986 -593.268408302885 -0.015606059395 -593.279737148496 -0.011328845611 -593.280905317087 -0.001168168591 -593.280930887039 -0.000025569953 -593.280936386730 -0.000005499690 -593.281042541335 -0.000106154605 -593.281042641538 -0.000000100203 -593.281042743956 -0.000000102418 -593.281042811879 -0.000000067923 -593.281042823380 -0.000000011501 -593.281042823586 -0.000000000206 -593.281042823608 -0.000000000023 -593.281042823604 0.000000000004 -593.281042824 16 5.903801390860e+02 -2.970234894940e+03 9.935757106619e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.68D+02 1.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 7.63D+01 2.09D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.75D-01 7.36D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.24D-04 1.89D-03. 45 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.04D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.05D-12 8.78D-08. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 7.41D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.246 1.441 128.583 0.860 -3.681 71.876 275.291 3.624 244.605 0.527 -15.489 118.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037S 2017-06-19T01:01:43.000+02:00 -18.79231 -18.79208 -13.97738 -9.96102 -9.96065 -9.93256 -9.91869 -9.90945 -9.90852 -9.90108 -9.90020 -9.89330 -9.88241 -0.97778 -0.95352 -0.83059 -0.77295 -0.71053 -0.68878 -0.66587 -0.62523 -0.57371 -0.56733 -0.53835 -0.51475 -0.50242 -0.45386 -0.44456 -0.43288 -0.40558 -0.39698 -0.38680 -0.37692 -0.37191 -0.36335 -0.34180 -0.33330 -0.32993 -0.32413 -0.31318 -0.30368 -0.29246 -0.28737 -0.27076 -0.26076 -0.21059 -0.18905 -0.16609 -0.03361 -0.02262 0.00881 0.06722 0.06826 0.08653 0.09883 0.10752 0.11576 0.12287 0.12936 0.13347 0.14706 0.16096 0.16502 0.17505 0.18020 0.18552 0.18788 0.19376 0.20400 0.21256 0.22278 0.23173 0.24467 0.25990 0.27166 0.27544 0.29124 0.30079 0.31615 0.32986 0.33135 0.34385 0.35227 0.36282 0.36362 0.37554 0.38713 0.40019 0.40454 0.41280 0.41576 0.42152 0.43904 0.44599 0.46086 0.46278 0.47138 0.49875 0.51729 0.53624 0.54760 0.56743 0.58736 0.60066 0.61247 0.64756 0.65976 0.68783 0.69976 0.72116 0.73544 0.76461 0.77290 0.80072 0.82823 0.85675 0.86793 0.87445 0.91102 0.93609 0.94244 0.95875 0.98040 0.99188 0.99562 1.01581 1.04335 1.07509 1.08501 1.10246 1.11767 1.13092 1.14251 1.15426 1.22118 1.27046 1.31453 1.32637 1.40034 1.42760 1.54380 1.69205 1.71824 22.29277 22.52335 22.57225 22.59240 22.60683 22.65046 22.68474 22.71216 22.72386 22.80873 31.51763 41.51280 41.51385 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.453229 -0.454006 -0.335031 -0.175789 0.345531 -0.495254 0.329101 -0.441057 -0.711093 -0.507753 -0.520586 0.106913 0.130672 0.195495 0.208060 0.235119 0.192700 0.215238 0.260960 0.241424 0.211580 0.203469 0.249626 0.256097 0.355525 0.356290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.097704 -0.097716 -0.074071 0.019705 0.345531 -0.052076 0.329101 -0.033119 -0.054621 -0.258128 -0.264488 0.106913 0.130672 0.00000 -3.16968558e-01 2.97349803e-02 -3.43808755e-01 1.59245650e+02 1.44082493e+00 1.28582560e+02 8.59564185e-01 -3.68051005e+00 7.18756949e+01 -221.8450 -5.2385 -0.0006 -0.0004 0.0004 5.2327 9.6394 59.6934 93.6166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -221.8441 59.6583 93.6081 147.0579 212.1107 233.5741 245.9889 262.1639 268.0248 328.9701 374.7095 393.5572 403.5394 430.8956 477.2822 483.8763 491.6593 521.3675 577.8093 648.7027 653.0895 708.6148 709.6337 733.2508 780.1844 867.5099 877.2198 886.0593 911.5845 953.0569 1000.8667 1039.6712 1053.4923 1096.2843 1106.7849 1135.7938 1143.0119 1160.4441 1189.9399 1194.2242 1206.2912 1234.5940 1243.4039 1287.7524 1305.5343 1306.6817 1330.8785 1374.5316 1387.0671 1398.2398 1428.6134 1440.7897 1445.6448 1469.3150 1477.2876 1481.5378 1498.2650 1587.0415 1634.2704 2808.4077 2866.1272 2980.1167 2983.1791 3036.2245 3044.4508 3073.1278 3103.8880 3147.2025 3155.0228 3465.6395 3524.7906 3527.5535 1.1410 3.3602 3.8609 3.5127 2.6068 1.5493 2.5239 5.1850 2.9903 3.1982 3.4809 5.2828 3.1371 3.2338 3.6631 2.1235 1.1256 3.2161 2.4657 4.1818 4.1390 2.3695 3.5905 3.5650 4.3428 1.4720 1.5276 1.6517 2.2552 2.5688 1.7246 2.3499 2.0119 2.2446 2.3954 1.3806 1.3964 2.5871 1.9397 1.5171 1.6691 1.5059 1.2220 1.3557 1.9449 1.7780 1.6923 1.4796 1.2248 3.9222 3.7786 1.2723 1.1609 1.1126 1.1070 1.0945 3.4422 7.8602 7.2921 1.0798 1.0713 1.0596 1.0373 1.0989 1.0918 1.0969 1.1007 1.0917 1.0911 1.0753 1.0658 1.0657 0.0331 0.0070 0.0199 0.0448 0.0691 0.0498 0.0900 0.2100 0.1266 0.2039 0.2880 0.4821 0.3010 0.3538 0.4916 0.2929 0.1603 0.5151 0.4850 1.0368 1.0401 0.7010 1.0653 1.1293 1.5574 0.6527 0.6926 0.7640 1.1042 1.3747 1.0178 1.4966 1.3156 1.5894 1.7288 1.0493 1.0749 2.0526 1.6182 1.2748 1.4310 1.3523 1.1132 1.3246 1.9531 1.7886 1.7661 1.6471 1.3884 4.5180 4.5437 1.5561 1.4295 1.4152 1.4235 1.4155 4.5526 11.6643 11.4750 5.0177 5.1851 5.5443 5.4389 5.9688 5.9625 6.1033 6.2481 6.3709 6.3992 7.6093 7.8017 7.8129 234.0764 0.1441 1.2342 4.5501 2.4961 0.6503 1.6659 16.5590 5.1803 1.0145 0.3336 1.9305 13.1539 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