Gaussian 09 GINC-KIMIK2029 CBGUSER 000219537 EM64L-G09RevD.01 27-Nov-2017 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:9,7,5,4,13,14,6,12,15,8,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4935.inp" -scrdir="/scratch/" chk=000219537.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219537 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 8 10 10 11 15 5 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 11 12 13 29 14 30 15 31 32 1.4642 1.3702 1.2048 1.3585 1.3562 1.5345 1.5327 1.1081 1.1075 1.5352 1.107 1.1075 1.5248 1.108 1.1106 1.5269 1.1078 1.1076 1.1052 1.1038 1.0958 1.0959 1.0961 1.505 1.403 1.4 1.0883 1.3966 1.0906 1.4073 1.0882 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 11 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 1 1 1 6 6 24 7 7 7 26 26 27 1 1 2 3 3 10 11 11 13 12 12 14 13 13 15 3 3 14 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 2 11 11 10 12 12 13 29 29 14 30 30 15 31 31 14 32 32 117.9215 117.4306 111.2127 109.7259 109.8056 109.8883 110.0635 106.0122 111.4272 110.0352 109.9394 109.8004 109.7607 105.7204 110.9551 110.4875 110.2804 109.7451 109.4925 105.747 111.6499 109.8714 109.9221 109.6753 109.7017 105.8557 109.3254 100.733 108.8494 113.4995 112.8883 110.7767 111.1721 111.6628 111.6199 107.4073 107.3718 107.3742 123.5303 108.331 128.1112 115.5068 123.8088 120.6721 117.7919 121.03 121.1781 119.4807 120.0757 120.4437 118.8306 120.8669 120.3025 122.6569 115.8721 121.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 8 8 15 15 11 11 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 3 3 10 10 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 10 10 11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 24 25 2 11 10 12 14 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 3 12 3 12 13 29 13 29 14 30 14 30 15 31 15 31 3 32 3 32 -79.8694 160.3587 43.8578 2.8675 -178.9031 178.467 -0.2561 0.0853 -179.9196 -179.9129 -57.8773 58.1678 58.2956 -179.6687 -63.6237 -57.846 64.1896 -179.7653 -179.4984 58.5449 -58.002 -57.8015 -179.7582 63.695 58.5844 -63.3723 -179.9191 -179.9769 -58.0631 58.0407 57.8519 179.7656 -64.1305 -57.9543 63.9595 -179.9367 -169.9 -58.3272 68.7887 -47.511 64.0618 -168.8223 68.1426 179.7155 -53.1687 179.9327 -60.1308 60.0704 57.906 177.8424 -61.9563 -57.958 61.9784 -177.8203 93.5588 -87.6748 -88.3171 90.4493 0.2722 -179.7109 -178.3879 1.629 -0.1129 179.923 179.8702 -0.094 -0.0407 179.9808 179.9234 -0.0552 0.0581 -179.9367 -179.9632 0.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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= 6550 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.60D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00275 0.00300 0.00319 0.00342 0.00408 0.00737 0.01695 0.01848 0.02041 0.02080 0.02091 0.02109 0.02123 0.02245 0.03385 0.03428 0.03476 0.03488 0.03651 0.04714 0.04777 0.04805 0.04835 0.05132 0.05383 0.05488 0.05552 0.05670 0.08145 0.08347 0.08392 0.08394 0.11944 0.11955 0.12185 0.12230 0.12250 0.13736 0.15340 0.15878 0.15968 0.16000 0.16001 0.16018 0.16050 0.19962 0.21510 0.21699 0.21904 0.22009 0.22078 0.22541 0.23058 0.24537 0.25032 0.25886 0.27192 0.28933 0.29018 0.29501 0.29833 0.30489 0.32574 0.32728 0.32754 0.32810 0.32842 0.32858 0.32863 0.32911 0.33036 0.33207 0.33800 0.33984 0.34090 0.34129 0.34190 0.34766 0.35028 0.35438 0.37441 0.41636 0.42400 0.45124 0.45617 0.46358 0.52298 0.53104 0.84148 RFO step: Lambda=-1.63184906D-07. 1 2 3 0.00211167 0.00000172 0.00000000 0.00000124 0.00000058 0.00000058 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 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.82237 2.65633 2.35869 2.58711 2.57218 2.92056 2.92336 2.09706 2.09833 2.92113 2.09774 2.09700 2.89967 2.09272 2.09047 2.91758 2.09595 2.09644 2.08430 2.08852 2.08909 2.09096 2.09073 2.85081 2.68122 2.66845 2.06357 2.67026 2.06902 2.67649 2.06854 2.07123 2.02469 2.05099 1.96764 1.90527 1.90530 1.91023 1.91418 1.85797 1.97400 1.90950 1.90744 1.90672 1.90725 1.85515 1.94501 1.91619 1.91412 1.90786 1.90379 1.87550 1.97058 1.90479 1.90568 1.91245 1.91195 1.85477 1.94092 1.81118 1.89512 1.95143 1.93643 1.92442 1.94613 1.93729 1.93715 1.88138 1.88118 1.87792 2.15248 1.92564 2.20504 2.02000 2.14700 2.11619 2.07024 2.08635 2.12660 2.07556 2.10098 2.10665 2.06754 2.11809 2.09756 2.15505 2.01991 2.10822 -1.51511 2.66742 0.62024 -0.01695 3.13251 -3.13978 0.00187 -0.00101 3.14098 3.13407 -1.01944 1.00519 1.00722 3.13690 -1.12166 -1.01722 1.11246 3.13709 3.12778 1.01141 -1.04554 -1.03137 3.13545 1.07849 1.00089 -1.11548 3.11075 3.13873 -1.01314 1.00742 1.00750 3.13881 -1.12381 -1.01547 1.11584 3.13641 -3.09141 -1.07577 1.08050 -0.97019 1.04545 -3.08147 1.07588 3.09152 -1.03540 -3.14122 -1.04325 1.04435 1.01496 3.11293 -1.08265 -1.01344 1.08453 -3.11105 3.12073 -0.02091 -0.01270 3.12884 -0.00151 -3.14150 3.14014 0.00014 0.00025 -3.14099 3.14020 -0.00104 0.00053 -3.14111 -3.14141 0.00013 -0.00016 3.14101 3.14148 -0.00053 -0.00004 -0.00020 0.00013 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00006 0.00004 0.00004 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00006 0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 -0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00005 0.00001 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00014 -0.00008 0.00004 0.00009 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00006 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00061 -0.00059 -0.00053 -0.00031 -0.00026 -0.00050 -0.00001 0.00016 -0.00016 0.00008 0.00005 0.00009 0.00008 0.00005 0.00009 0.00003 0.00001 0.00004 0.00006 0.00007 0.00007 0.00006 0.00006 0.00007 0.00008 0.00009 0.00009 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00005 -0.00001 -0.00002 0.00001 -0.00014 -0.00028 -0.00013 -0.00020 -0.00033 -0.00019 -0.00014 -0.00028 -0.00013 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00019 -0.00028 0.00024 -0.00024 -0.00011 -0.00009 0.00040 0.00043 0.00008 -0.00006 0.00006 -0.00008 0.00006 0.00008 0.00020 0.00022 -0.00018 0.00016 -0.00021 0.00013 -0.00002 -0.00052 0.00016 -0.00005 0.00009 0.00005 0.00004 -0.00002 0.00001 0.00007 0.00000 -0.00003 -0.00013 0.00007 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00004 0.00010 0.00003 0.00009 0.00001 0.00001 0.00003 -0.00002 0.00014 -0.00006 0.00010 -0.00006 -0.00007 0.00009 -0.00007 0.00001 -0.00006 -0.00003 0.00004 0.00000 0.00000 0.00006 0.00003 -0.00006 0.00018 -0.00005 0.00000 -0.00010 0.00007 -0.00001 -0.00007 -0.00004 0.00002 0.00002 -0.00008 -0.00001 -0.00004 -0.00008 0.00014 0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00027 -0.00002 -0.00025 0.00012 0.00012 -0.00024 -0.00006 0.00015 -0.00010 -0.00005 0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00009 0.00010 -0.00024 -0.00010 -0.00014 -0.00025 -0.00007 0.00016 -0.00022 -0.00018 -0.00016 0.00096 0.00090 0.00097 0.00082 0.00076 0.00083 0.00088 0.00081 0.00089 0.00022 0.00031 0.00036 0.00028 0.00036 0.00041 0.00030 0.00039 0.00044 0.00025 0.00024 0.00022 0.00033 0.00033 0.00031 0.00025 0.00025 0.00023 0.00144 0.00133 0.00144 0.00134 0.00123 0.00135 0.00119 0.00108 0.00120 0.00026 0.00025 0.00029 0.00024 0.00023 0.00028 0.00023 0.00021 0.00026 -0.00141 -0.00103 -0.00122 -0.00085 0.00041 0.00067 0.00000 0.00027 -0.00019 -0.00027 -0.00046 -0.00054 -0.00017 -0.00012 -0.00009 -0.00004 0.00038 0.00036 0.00033 0.00031 -0.00007 -0.00057 0.00021 -0.00006 0.00011 0.00003 0.00001 -0.00001 0.00002 0.00007 0.00000 -0.00004 -0.00011 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00009 0.00004 0.00011 0.00001 0.00008 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00012 0.00007 -0.00005 -0.00007 0.00010 -0.00010 0.00004 -0.00012 -0.00004 0.00005 0.00001 0.00002 0.00009 -0.00002 -0.00011 0.00020 0.00000 0.00002 -0.00009 0.00004 0.00001 -0.00008 -0.00004 0.00003 0.00004 -0.00005 -0.00015 -0.00012 -0.00004 0.00024 0.00009 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00006 0.00025 -0.00001 -0.00024 0.00014 0.00015 -0.00030 -0.00004 0.00016 -0.00012 -0.00008 0.00006 0.00002 0.00006 -0.00003 -0.00003 0.00002 -0.00012 0.00010 -0.00085 -0.00069 -0.00066 -0.00055 -0.00033 -0.00033 -0.00023 -0.00002 -0.00033 0.00104 0.00095 0.00106 0.00090 0.00081 0.00092 0.00091 0.00082 0.00093 0.00028 0.00037 0.00043 0.00033 0.00042 0.00048 0.00039 0.00048 0.00053 0.00025 0.00023 0.00024 0.00037 0.00035 0.00036 0.00024 0.00023 0.00024 0.00129 0.00105 0.00131 0.00114 0.00090 0.00116 0.00105 0.00080 0.00107 0.00027 0.00024 0.00031 0.00026 0.00023 0.00030 0.00021 0.00019 0.00025 -0.00121 -0.00132 -0.00098 -0.00108 0.00030 0.00058 0.00041 0.00069 -0.00011 -0.00033 -0.00040 -0.00063 -0.00012 -0.00005 0.00010 0.00018 0.00019 0.00052 0.00012 0.00044 2.82230 2.65575 2.35890 2.58705 2.57229 2.92059 2.92337 2.09705 2.09835 2.92119 2.09774 2.09696 2.89956 2.09281 2.09047 2.91758 2.09595 2.09645 2.08428 2.08854 2.08912 2.09095 2.09072 2.85072 2.68126 2.66856 2.06359 2.67035 2.06903 2.67651 2.06856 2.07121 2.02471 2.05087 1.96772 1.90522 1.90523 1.91033 1.91408 1.85801 1.97388 1.90946 1.90749 1.90673 1.90727 1.85524 1.94499 1.91608 1.91432 1.90786 1.90381 1.87541 1.97061 1.90480 1.90561 1.91241 1.91198 1.85481 1.94087 1.81103 1.89500 1.95139 1.93666 1.92451 1.94612 1.93727 1.93716 1.88139 1.88115 1.87798 2.15273 1.92563 2.20480 2.02014 2.14715 2.11589 2.07020 2.08651 2.12648 2.07547 2.10103 2.10668 2.06760 2.11806 2.09753 2.15508 2.01979 2.10832 -1.51596 2.66674 0.61958 -0.01750 3.13218 -3.14011 0.00164 -0.00104 3.14065 3.13511 -1.01849 1.00625 1.00812 3.13771 -1.12074 -1.01631 1.11328 3.13802 3.12806 1.01178 -1.04512 -1.03103 3.13587 1.07897 1.00128 -1.11500 3.11128 3.13898 -1.01291 1.00767 1.00787 3.13916 -1.12345 -1.01522 1.11607 3.13665 -3.09012 -1.07472 1.08181 -0.96905 1.04635 -3.08031 1.07693 3.09233 -1.03433 -3.14096 -1.04301 1.04466 1.01521 3.11316 -1.08236 -1.01322 1.08472 -3.11080 3.11952 -0.02223 -0.01369 3.12775 -0.00121 -3.14092 3.14054 0.00084 0.00014 -3.14133 3.13980 -0.00166 0.00042 -3.14116 -3.14131 0.00031 0.00003 3.14153 -3.14158 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000024 0.007425 0.002112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.138319e-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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 8 10 10 11 15 5 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 11 12 13 29 14 30 15 31 32 1.4935 1.4057 1.2482 1.369 1.3611 1.5455 1.547 1.1097 1.1104 1.5458 1.1101 1.1097 1.5344 1.1074 1.1062 1.5439 1.1091 1.1094 1.103 1.1052 1.1055 1.1065 1.1064 1.5086 1.4188 1.4121 1.092 1.413 1.0949 1.4163 1.0946 1.096 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 11 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 1 1 1 6 6 24 7 7 7 26 26 27 1 1 2 3 3 10 11 11 13 12 12 14 13 13 15 3 3 14 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 2 11 11 10 12 12 13 29 29 14 30 30 15 31 31 14 32 32 116.0063 117.5128 112.7376 109.1638 109.1655 109.4483 109.6744 106.4539 113.1019 109.4062 109.2884 109.2468 109.2776 106.2925 111.4409 109.7896 109.6712 109.3122 109.0792 107.4582 112.9058 109.1367 109.1876 109.5754 109.5467 106.2705 111.2064 103.7732 108.5821 111.8089 110.9491 110.2611 111.5052 110.9986 110.9907 107.7954 107.7835 107.5968 123.3279 110.3308 126.3396 115.7376 123.0139 121.2485 118.616 119.539 121.845 118.9206 120.377 120.7023 118.4612 121.3576 120.1812 123.4753 115.7325 120.7922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 10 8 8 15 15 11 11 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 3 3 10 10 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 10 10 11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 24 25 2 11 10 12 14 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 3 12 3 12 13 29 13 29 14 30 14 30 15 31 15 31 3 32 3 -86.8096 152.8322 35.5372 -0.9711 179.4795 -179.896 0.1069 -0.0581 179.9647 179.5688 -58.4098 57.5929 57.7095 179.731 -64.2663 -58.2823 63.7391 179.7418 179.2087 57.9494 -59.9052 -59.0929 179.6478 61.7932 57.3469 -63.9124 178.233 179.8361 -58.0488 57.7211 57.7254 179.8405 -64.3896 -58.182 63.9331 179.703 -177.1248 -61.6371 61.908 -55.5877 59.9 -176.555 61.6434 177.1311 -59.3238 -179.9788 -59.7741 59.8369 58.1528 178.3575 -62.0315 -58.0657 62.139 -178.25 178.8048 -1.1981 -0.7279 179.2693 -0.0865 -179.9949 179.9166 0.0081 0.0142 -179.9657 179.9205 -0.0594 0.0306 -179.9724 -179.9895 0.0075 -0.0093 179.9668 -180.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,7,5,4,13,14,6,12,15,8,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270035 0.000000 3.122234 3.219186 0.000000 3.793840 4.448886 6.831868 0.000000 4.964003 5.363235 7.923641 1.534493 0.000000 2.438607 3.173777 5.421797 1.532734 2.531003 0.000000 6.288687 6.704346 9.303264 2.536297 1.535221 3.897466 0.000000 1.464236 2.737352 4.447678 2.519134 3.883579 1.524818 5.055419 0.000000 7.495521 7.766478 10.442495 3.896183 2.533415 5.064415 1.526950 6.377431 0.000000 1.370234 1.204846 2.423111 4.549762 5.564982 3.120582 6.956739 2.429098 8.066053 0.000000 2.332297 2.440256 1.358550 5.888907 6.833049 4.398503 8.276078 3.715856 9.322477 1.504973 0.000000 3.170446 3.340633 2.436223 6.378912 7.081704 4.847506 8.590739 4.530103 9.470446 2.527364 1.402996 0.000000 4.399244 4.601141 2.813829 7.740041 8.436014 6.213760 9.946255 5.820137 10.799100 3.792950 2.400001 1.399988 0.000000 4.872475 5.065654 2.424843 8.504725 9.369879 6.997315 10.846420 6.328038 11.812069 4.245465 2.741580 2.415557 1.396603 0.000000 4.315442 4.464378 1.356244 8.068090 9.104005 6.621214 10.518094 5.708214 11.610798 3.672495 2.320056 2.764261 2.413853 1.407333 0.000000 4.142460 4.441813 7.017293 1.108102 2.174945 2.175484 2.767893 2.749425 4.188475 4.749855 6.197034 6.864719 8.241979 8.899833 8.320875 0.000000 4.044521 5.151082 7.152046 1.107483 2.175505 2.177262 2.765300 2.758145 4.187447 5.048710 6.296364 6.807526 8.109468 8.814786 8.353367 1.769588 0.000000 5.049956 5.693953 7.989895 2.178055 1.106962 2.763253 2.175687 4.183036 2.764833 5.719918 6.824824 6.878924 8.170042 9.194239 9.075485 3.093997 2.542260 0.000000 5.130734 5.066333 7.872799 2.177218 1.107481 2.764287 2.175566 4.177879 2.765232 5.461864 6.737400 6.940552 8.306482 9.280019 9.049085 2.536457 3.093774 1.765276 0.000000 2.594635 3.698749 5.504976 2.183023 2.775497 1.107956 4.203362 2.166596 5.198126 3.378262 4.373544 4.535539 5.836622 6.747868 6.568587 3.099088 2.546301 2.545643 3.101174 0.000000 2.755432 2.633189 5.338842 2.182371 2.769041 1.110595 4.198964 2.165329 5.191223 2.923857 4.238901 4.628472 6.026548 6.866874 6.536682 2.544470 3.100621 3.090463 2.538317 1.768863 0.000000 6.506082 6.702229 9.441939 2.768388 2.177244 4.193555 1.107824 5.174779 2.167471 7.091200 8.500027 8.959547 10.343764 11.160808 10.714908 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2.771381 4.245529 5.132917 6.448918 6.761084 8.145699 9.061912 8.746952 1.778335 0.000000 5.186210 5.995247 8.069770 2.181944 1.110074 2.806815 2.180143 4.224193 2.800447 5.956746 7.088965 7.376313 8.637404 9.481983 9.181401 3.095489 2.533331 0.000000 5.207984 5.280341 7.593134 2.180128 1.109683 2.798365 2.180252 4.226156 2.804369 5.596341 6.843368 7.457572 8.733596 9.350508 8.795072 2.534583 3.094679 1.776180 0.000000 2.710050 4.039719 5.768294 2.186219 2.808528 1.107422 4.254594 2.169062 5.273146 3.636756 4.646967 4.825175 6.119671 7.029182 6.829880 3.100319 2.547801 2.584135 3.123299 0.000000 2.753992 2.871287 5.087720 2.183804 2.821626 1.106228 4.257913 2.165164 5.285201 3.013541 4.271042 4.959128 6.266787 6.862451 6.310639 2.527537 3.100688 3.157551 2.590135 1.784709 0.000000 6.600495 6.701226 9.365444 2.805612 2.178011 4.244038 1.109126 5.241753 2.182041 7.138947 8.562835 9.197383 10.568551 11.250712 10.658662 2.572335 3.132928 3.093491 2.531714 4.784683 4.438258 0.000000 6.580790 7.275297 9.754168 2.803944 2.178868 4.247808 1.109391 5.236778 2.181868 7.422519 8.758532 9.130056 10.487946 11.359004 10.978200 3.121984 2.575346 2.535460 3.094123 4.451002 4.790607 1.774933 0.000000 2.057075 3.749635 5.633686 2.831883 4.265466 2.197397 5.300642 1.102966 6.698613 3.283335 4.419307 4.586088 5.963886 6.933032 6.742297 3.172751 2.602511 4.447465 4.799527 2.530925 3.097871 5.486916 5.177754 0.000000 2.122287 2.426082 4.926907 2.822124 4.262067 2.188292 5.292829 1.105196 6.695506 2.569303 4.020199 4.733108 6.120753 6.764828 6.210828 2.601786 3.149503 4.795670 4.451816 3.095464 2.511332 5.174083 5.468503 1.811703 0.000000 8.575352 8.875963 11.348986 4.777044 3.538524 6.090554 2.203898 7.321773 1.105496 9.198891 10.513543 11.004846 12.315547 13.060622 12.569668 4.930836 4.933860 3.817210 3.820339 6.264469 6.271958 2.530158 2.529297 7.479960 7.474619 0.000000 7.762249 8.326290 10.529127 4.280661 2.841791 5.308729 2.198256 6.687071 1.106486 8.458635 9.632923 9.973399 11.214121 12.017396 11.657900 4.808576 4.466154 2.613918 3.167543 5.198044 5.512536 3.108501 2.548363 6.849255 7.080994 1.787207 0.000000 7.780251 7.827771 10.169315 4.282504 2.842111 5.306844 2.198067 6.691951 1.106369 8.210688 9.455669 10.036874 11.291505 11.916027 11.357190 4.469678 4.811758 3.162308 2.618726 5.489466 5.208717 2.547780 3.108275 7.088053 6.855600 1.786978 1.785650 0.000000 2.358086 4.008377 3.421797 5.958454 6.976008 4.517399 8.393968 3.752192 9.496046 2.760767 2.175613 1.091997 2.193994 3.438348 3.861754 6.448738 6.098119 6.801346 7.110050 4.231637 4.722068 8.743005 8.492227 3.902382 4.441242 10.477918 9.408909 9.638576 0.000000 4.798848 5.860729 3.937406 8.435818 9.342949 6.946010 10.812193 6.255126 11.813383 4.727180 3.434248 2.180914 1.094879 2.185245 3.433353 8.922829 8.618350 9.085371 9.366780 6.584246 6.980308 11.189910 10.954353 6.429297 6.843915 12.835876 11.652169 11.876723 2.541968 0.000000 6.057065 6.161841 3.423066 9.724164 10.590385 8.196991 12.090148 7.535845 13.049705 5.375678 3.868779 3.437605 2.191957 1.094622 2.182442 10.022284 10.127326 10.488113 10.378850 8.050897 7.920346 12.323893 12.415008 7.985650 7.855312 14.094407 13.009460 12.923605 4.366393 2.541690 0.000000 5.679529 4.819090 2.085537 9.015053 9.864336 7.579806 11.301458 6.972820 12.260264 4.523509 3.308319 3.866412 3.434519 2.190144 1.096046 9.076089 9.617112 9.996220 9.469773 7.735788 7.051347 11.342552 11.784279 7.685783 6.988570 13.270407 12.408570 11.988832 4.956613 4.356826 2.527743 0.000000 1.8630820 0.1642694 0.1617689 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= 174 174 174 174 174 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 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= 6494 LenP2D= 20992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.47D-03 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.450147981698 -671.448411847755 0.001736133943 -671.654961918014 -0.206550070259 -671.589119240330 0.065842677684 -671.760687903225 -0.171568662895 -671.777601491772 -0.016913588547 -671.778300059060 -0.000698567287 -671.778423732926 -0.000123673866 -671.778435554136 -0.000011821210 -671.778472257248 -0.000036703112 -671.778470904209 0.000001353039 -671.778472635860 -0.000001731652 -671.778472639192 -0.000000003332 -671.778472657825 -0.000000018633 -671.778472661378 -0.000000003552 -671.778472661727 -0.000000000349 -671.778472661737 -0.000000000010 -671.778472661744 -0.000000000007 -671.778472662 18 6.690501701120e+02 -3.400220695550e+03 1.142038689190e+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= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. -3.53025557e-02 -1.24663354e+00 1.15195963e-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 0.011931461 -0.012731032 -0.012187204 -0.019298528 0.054852594 0.042091468 -0.000422412 0.006102659 -0.003907590 0.001178742 -0.000836293 0.002685629 -0.002294351 0.002614128 -0.003345599 -0.000380672 0.002711543 0.002348855 -0.000860740 0.000035067 0.000260854 -0.000977665 -0.003784272 -0.005162888 -0.006206522 0.000318345 0.000133899 0.022365532 -0.044606090 -0.029043428 -0.002642546 0.006061567 0.000901109 -0.003791262 -0.001128817 0.002036384 -0.000187417 -0.009903505 0.007762960 0.010076792 0.002126212 -0.004521985 0.004061422 0.002446089 -0.003127586 -0.000297049 0.000968315 0.000870448 -0.000185242 -0.001487520 -0.000800777 0.000016285 -0.001932678 -0.001144374 0.000008114 0.001683877 0.000590236 -0.000490153 -0.000404638 -0.003486698 -0.001169011 0.000920089 -0.003188773 0.000929850 0.000966347 0.000373158 0.000857454 -0.000980648 -0.000815413 -0.007172629 0.002960772 0.001530689 -0.002943023 0.001118201 0.000475720 -0.006807184 0.000713179 -0.000954311 0.001494186 -0.006686402 0.000173083 0.001814729 0.003225016 0.005582012 -0.003286043 -0.000926801 0.001817505 0.000782640 -0.002497076 0.001711678 0.004248337 -0.001096377 -0.000291854 -0.000353095 -0.000821849 0.000632790 0.054852594 0.010103729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.792440840698 -671.792469162549 -0.000028321851 -671.792468530580 0.000000631968 -671.792469343352 -0.000000812772 -671.792469367351 -0.000000023999 -671.792469376903 -0.000000009552 -671.792469377029 -0.000000000126 -671.792469377071 -0.000000000042 -671.792469377076 -0.000000000005 -671.792469377 9 6.684253082094e+02 -3.377214502487e+03 1.131000113417e+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= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. (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 -18.803096 -18.757901 -14.011550 -10.027183 -9.962370 -9.951982 -9.948981 -9.937953 -9.933109 -9.930506 -9.896605 -9.895237 -9.889279 -9.889147 -9.879600 -1.003552 -0.927567 -0.879116 -0.745391 -0.734602 -0.719046 -0.695102 -0.649802 -0.610078 -0.586605 -0.574045 -0.534919 -0.517512 -0.510644 -0.482740 -0.450342 -0.446770 -0.427567 -0.413759 -0.409258 -0.399496 -0.393017 -0.380396 -0.373494 -0.365143 -0.361435 -0.353401 -0.341460 -0.339700 -0.324928 -0.310554 -0.300152 -0.286969 -0.286276 -0.280375 -0.276077 -0.271661 -0.253980 -0.247744 -0.225333 -0.211501 -0.097431 -0.069001 -0.006030 0.049051 0.084731 0.085453 0.089005 0.097898 0.099771 0.108805 0.118477 0.124278 0.133272 0.140663 0.148705 0.149571 0.152506 0.156500 0.170670 0.176360 0.178834 0.185439 0.188643 0.191188 0.197988 0.205542 0.214476 0.220815 0.227795 0.238489 0.243683 0.251235 0.254360 0.256255 0.261007 0.275587 0.278645 0.285779 0.299906 0.304320 0.304819 0.316252 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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 1.13240 0.85929 0.94839 0.90311 1.02740 1.17387 1.21366 0.24341 0.35447 0.42832 1.13255 0.85912 0.97935 0.85533 1.25379 1.07005 1.04699 0.39321 0.24259 0.37735 1.15980 0.83024 0.89526 0.75257 0.94111 1.14141 0.82618 -0.05662 0.26608 0.21900 1.17430 0.81425 0.72302 0.62429 0.85315 0.91689 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0.51159 0.25347 0.51395 0.28856 0.51414 0.29202 0.51584 0.26247 0.50970 0.25772 0.51129 0.27238 0.51089 0.27974 0.51078 0.27733 0.50963 0.21080 0.51425 0.24254 0.51294 0.25187 0.51544 0.23583 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 -0.284319 -0.210321 0.024978 -0.363260 -0.352789 -0.375736 -0.354354 -0.307991 -0.694633 0.234857 -0.055482 -0.268572 -0.177560 -0.160479 -0.354036 0.198714 0.186337 0.188596 0.195607 0.205610 0.234941 0.197493 0.193839 0.221687 0.232581 0.216333 0.209372 0.211888 0.279568 0.243211 0.235192 0.248728 0.00000 1.87231904e-01 -1.58336758e+00 -1.96874758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4759 -4.0245 -0.5004 4.0833 -68.3146 -94.6385 -90.0762 -8.3491 4.1111 0.8598 16.0285 -10.2954 -5.7331 -8.3491 4.1111 0.8598 187.4656 -32.2583 13.6974 26.9443 -24.3412 20.7221 19.4031 1.5551 4.2849 2.2025 -7626.8919 -509.5562 -430.4841 -44.3101 302.0168 -3.5129 -4.5099 138.5548 -7.8289 -1407.3465 -1494.2688 -151.1650 20.5728 39.4478 27.2730 0 -671.7924694 6.059E-9 4.471E-5 11.9167825,-7.6543744,-4.2624081,-6.2073206,3.0565237,0.6392169 C01 [X(C12H17N1O2)] 0.1872319 -1.5833676 -0.1968748 @ 0.000116460 0.000117120 0.000034351 -0.000002298 0.000135197 0.000020657 -0.000041957 0.000018806 -0.000016625 0.000002905 0.000002034 -0.000005067 0.000011389 0.000001869 0.000023677 0.000007021 0.000016207 -0.000044260 -0.000013648 0.000001886 -0.000005075 -0.000013117 0.000013406 0.000058526 0.000014747 0.000001652 0.000004044 -0.000106638 -0.000305066 -0.000078703 0.000001433 0.000093352 0.000031242 -0.000068610 -0.000017512 -0.000011424 0.000022331 -0.000047402 -0.000013101 0.000003152 0.000011596 -0.000005817 0.000041480 -0.000010906 0.000024384 -0.000004320 0.000000500 0.000007428 -0.000001989 -0.000004701 -0.000001269 0.000003407 -0.000003252 -0.000004955 -0.000005478 -0.000001577 -0.000007674 0.000002136 -0.000019938 0.000011566 0.000005108 -0.000002924 0.000006138 0.000000077 0.000006507 0.000004726 0.000003221 -0.000001190 -0.000000998 0.000015191 0.000000832 0.000009290 0.000026741 0.000013825 -0.000006386 -0.000014736 0.000003733 -0.000002127 -0.000000260 -0.000005484 -0.000001326 -0.000001413 0.000004659 0.000001022 0.000002051 -0.000010568 -0.000028685 0.000000340 -0.000008170 0.000001589 0.000007541 -0.000009265 0.000010164 -0.000012269 0.000004775 -0.000015314 190.13389999999993 AuxInfo=1/0/N:9,7,5,4,13,14,6,12,15,8,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000219537 EM64L-G09RevD.01 27-Nov-2017 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:9,7,5,4,13,14,6,12,15,8,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22341.inp" -scrdir="/scratch/" chk=000219537-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219537 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| 0.000325 0.000077 0.106468 0.030332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.9965839642 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:9,7,5,4,13,14,6,12,15,8,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337043 0.000000 3.636517 2.851863 0.000000 3.871365 4.507617 6.968451 0.000000 5.072428 5.551201 7.900225 1.545493 0.000000 2.498622 3.361669 5.544126 1.546975 2.574850 0.000000 6.414995 6.816109 9.319758 2.579297 1.545794 3.959353 0.000000 1.493533 2.762661 4.889980 2.546178 3.932056 1.534437 5.125449 0.000000 7.647278 7.972533 10.357808 3.958083 2.575062 5.149893 1.543916 6.469296 0.000000 1.405667 1.248165 2.437995 4.623152 5.718110 3.247016 7.083495 2.459187 8.251573 0.000000 2.392753 2.462787 1.369040 5.989825 6.996778 4.519948 8.429261 3.779016 9.523682 1.508585 0.000000 2.735142 3.718449 2.450314 6.477068 7.469932 4.979611 8.923709 4.226758 10.001725 2.551401 1.418841 0.000000 4.147138 4.894100 2.842528 7.860125 8.790819 6.346556 10.269246 5.638722 11.291248 3.831285 2.434380 1.412083 0.000000 4.981114 5.098346 2.446509 8.650433 9.547109 7.130376 11.035548 6.453134 12.026607 4.282665 2.774976 2.433217 1.413043 0.000000 4.726868 4.211891 1.361137 8.210740 9.102814 6.738763 10.558820 6.089929 11.553772 3.690928 2.334223 2.770914 2.431100 1.416339 0.000000 4.180319 4.342127 7.039103 1.109718 2.178538 2.183526 2.803528 2.781521 4.243983 4.717433 6.185786 6.857824 8.255890 8.932359 8.348227 0.000000 4.145317 5.182523 7.543827 1.110390 2.179059 2.186948 2.808324 2.771381 4.245529 5.132917 6.448917 6.761084 8.145699 9.061911 8.746952 1.778335 0.000000 5.186210 5.995248 8.069771 2.181944 1.110074 2.806816 2.180143 4.224193 2.800446 5.956746 7.088966 7.376314 8.637404 9.481984 9.181402 3.095489 2.533331 0.000000 5.207985 5.280341 7.593135 2.180128 1.109683 2.798365 2.180253 4.226156 2.804369 5.596341 6.843368 7.457572 8.733597 9.350508 8.795072 2.534583 3.094680 1.776181 0.000000 2.710050 4.039719 5.768294 2.186219 2.808529 1.107422 4.254594 2.169063 5.273146 3.636757 4.646966 4.825175 6.119671 7.029182 6.829880 3.100318 2.547801 2.584135 3.123300 0.000000 2.753992 2.871288 5.087720 2.183804 2.821626 1.106228 4.257913 2.165164 5.285200 3.013542 4.271042 4.959127 6.266787 6.862451 6.310640 2.527537 3.100687 3.157551 2.590135 1.784708 0.000000 6.600494 6.701225 9.365444 2.805612 2.178011 4.244038 1.109126 5.241752 2.182042 7.138947 8.562835 9.197382 10.568550 11.250712 10.658662 2.572334 3.132927 3.093491 2.531715 4.784683 4.438257 0.000000 6.580790 7.275297 9.754169 2.803944 2.178867 4.247808 1.109390 5.236778 2.181869 7.422519 8.758532 9.130056 10.487946 11.359004 10.978201 3.121983 2.575346 2.535459 3.094123 4.451001 4.790606 1.774933 0.000000 2.057075 3.749635 5.633686 2.831882 4.265466 2.197396 5.300642 1.102967 6.698614 3.283335 4.419307 4.586087 5.963886 6.933032 6.742297 3.172752 2.602510 4.447465 4.799527 2.530925 3.097870 5.486916 5.177753 0.000000 2.122286 2.426082 4.926907 2.822123 4.262067 2.188292 5.292829 1.105195 6.695506 2.569303 4.020199 4.733107 6.120753 6.764828 6.210828 2.601787 3.149503 4.795671 4.451816 3.095463 2.511332 5.174083 5.468503 1.811703 0.000000 8.575352 8.875963 11.348987 4.777044 3.538524 6.090554 2.203898 7.321773 1.105497 9.198891 10.513543 11.004845 12.315547 13.060622 12.569668 4.930835 4.933860 3.817209 3.820339 6.264469 6.271958 2.530158 2.529297 7.479960 7.474618 0.000000 7.762249 8.326290 10.529127 4.280661 2.841791 5.308729 2.198256 6.687070 1.106486 8.458635 9.632923 9.973399 11.214121 12.017396 11.657900 4.808576 4.466154 2.613917 3.167543 5.198044 5.512535 3.108501 2.548363 6.849254 7.080993 1.787208 0.000000 7.780251 7.827771 10.169315 4.282505 2.842111 5.306845 2.198067 6.691951 1.106369 8.210689 9.455669 10.036874 11.291505 11.916027 11.357191 4.469678 4.811758 3.162308 2.618726 5.489466 5.208717 2.547781 3.108276 7.088053 6.855601 1.786978 1.785651 0.000000 2.358087 4.008377 3.421798 5.958454 6.976008 4.517399 8.393968 3.752192 9.496046 2.760767 2.175614 1.091997 2.193995 3.438348 3.861754 6.448738 6.098119 6.801346 7.110050 4.231637 4.722068 8.743005 8.492227 3.902381 4.441242 10.477917 9.408909 9.638576 0.000000 4.798848 5.860728 3.937406 8.435817 9.342949 6.946009 10.812193 6.255126 11.813383 4.727180 3.434248 2.180913 1.094879 2.185245 3.433353 8.922829 8.618349 9.085371 9.366780 6.584245 6.980307 11.189909 10.954353 6.429296 6.843914 12.835876 11.652168 11.876723 2.541968 0.000000 6.057065 6.161841 3.423066 9.724164 10.590385 8.196990 12.090149 7.535845 13.049705 5.375678 3.868779 3.437605 2.191957 1.094622 2.182441 10.022284 10.127326 10.488114 10.378850 8.050897 7.920346 12.323892 12.415008 7.985649 7.855312 14.094407 13.009459 12.923605 4.366393 2.541691 0.000000 5.679529 4.819090 2.085537 9.015053 9.864337 7.579806 11.301458 6.972820 12.260264 4.523509 3.308319 3.866412 3.434519 2.190144 1.096046 9.076090 9.617112 9.996221 9.469773 7.735789 7.051348 11.342553 11.784279 7.685783 6.988571 13.270408 12.408570 11.988833 4.956614 4.356826 2.527742 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:9,7,5,4,13,14,6,12,15,8,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s12;s13;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8630817 0.1642694 0.1617689 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= 6494 LenP2D= 20992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.47D-03 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.472855365935 -671.421732357296 0.051123008638 -671.639648920564 -0.217916563267 -671.643646087521 -0.003997166958 -671.752151341319 -0.108505253798 -671.791740073491 -0.039588732172 -671.792100663258 -0.000360589768 -671.792664300851 -0.000563637593 -671.792681576590 -0.000017275738 -671.792470269950 0.000211306640 -671.792468362656 0.000001907295 -671.792470821718 -0.000002459062 -671.792470804048 0.000000017670 -671.792470842316 -0.000000038269 -671.792470845702 -0.000000003386 -671.792470845833 -0.000000000131 -671.792470845828 0.000000000005 -671.792470846 17 6.684253203046e+02 -3.377214456169e+03 1.131000081055e+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= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023909. 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= 2.60D+02 8.04D+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= 1.26D+02 2.27D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 4.17D-01 7.07D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.33D-04 9.69D-04. 53 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 3.37D-08 2.53D-05. 7 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 3.34D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 8.57D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.137 1.991 132.066 19.748 -1.450 96.839 286.064 8.825 290.005 47.826 -3.317 154.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.500S 2017-11-27T23:56:35.000+01:00 -18.80310 -18.75790 -14.01155 -10.02718 -9.96237 -9.95198 -9.94898 -9.93795 -9.93311 -9.93050 -9.89661 -9.89524 -9.88928 -9.88915 -9.87960 -1.00355 -0.92757 -0.87911 -0.74539 -0.73460 -0.71905 -0.69510 -0.64980 -0.61008 -0.58660 -0.57404 -0.53492 -0.51752 -0.51064 -0.48274 -0.45034 -0.44677 -0.42757 -0.41376 -0.40926 -0.39950 -0.39302 -0.38040 -0.37349 -0.36515 -0.36143 -0.35340 -0.34146 -0.33970 -0.32493 -0.31055 -0.30015 -0.28697 -0.28628 -0.28038 -0.27608 -0.27166 -0.25398 -0.24774 -0.22533 -0.21150 -0.09743 -0.06901 -0.00603 0.04903 0.08473 0.08545 0.08900 0.09790 0.09976 0.10880 0.11848 0.12427 0.13327 0.14066 0.14870 0.14956 0.15249 0.15649 0.17067 0.17636 0.17884 0.18544 0.18864 0.19119 0.19799 0.20554 0.21447 0.22081 0.22779 0.23849 0.24368 0.25123 0.25435 0.25626 0.26101 0.27560 0.27865 0.28578 0.29990 0.30433 0.30481 0.31626 0.31850 0.32531 0.33358 0.33949 0.34678 0.35440 0.35491 0.36841 0.37775 0.37790 0.39460 0.39784 0.40690 0.41951 0.42661 0.43754 0.44410 0.46173 0.48071 0.48900 0.49412 0.49941 0.51869 0.52749 0.55613 0.57466 0.58793 0.60736 0.61666 0.62893 0.64246 0.66562 0.68567 0.74557 0.75757 0.79707 0.82643 0.83323 0.85811 0.87470 0.88853 0.90589 0.90746 0.92067 0.94396 0.95437 0.97708 0.99418 0.99750 0.99969 1.02102 1.04877 1.08065 1.08397 1.09781 1.10125 1.14507 1.15135 1.15836 1.17410 1.18650 1.20255 1.23004 1.26799 1.31197 1.34979 1.37335 1.46698 1.47926 1.70427 1.76261 22.28350 22.44571 22.47790 22.51151 22.54974 22.59638 22.59852 22.62639 22.64045 22.66735 22.67700 22.71615 31.52404 41.52061 41.55534 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 -0.284312 -0.210320 0.024979 -0.363311 -0.352905 -0.375668 -0.354246 -0.308132 -0.694714 0.234859 -0.055428 -0.268633 -0.177539 -0.160472 -0.354045 0.198738 0.186367 0.188630 0.195643 0.205605 0.234937 0.197485 0.193832 0.221711 0.232624 0.216337 0.209388 0.211903 0.279576 0.243196 0.235168 0.248747 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 -0.284312 -0.210320 0.024979 0.021794 0.031369 0.064874 0.037070 0.146203 -0.057085 0.234859 -0.055428 0.010942 0.065657 0.074697 -0.105298 0.00000 -2.12315080e-01 -1.58470668e+00 -1.56158885e-01 2.00136904e+02 1.99127283e+00 1.32066413e+02 1.97476396e+01 -1.44982182e+00 9.68386688e+01 -26.8825 -0.0006 -0.0004 0.0001 0.7529 6.3968 18.2188 29.3400 33.9248 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 -2.9691 29.0495 32.6472 41.1157 65.6906 101.3765 112.7300 127.1007 145.0372 166.4616 226.0480 236.4413 260.9366 316.8113 369.4226 396.8044 416.2098 433.8359 448.4045 524.5590 610.0822 676.7663 680.1999 726.6902 746.6164 748.1834 761.8429 805.3860 811.4105 884.9917 889.0267 914.7174 915.0075 961.6862 970.9921 990.1132 1008.4898 1012.0225 1031.9108 1040.1193 1054.1073 1064.9432 1081.1225 1098.3997 1121.4415 1163.5105 1166.9343 1202.8877 1227.1707 1236.8329 1255.3679 1282.9625 1291.6792 1292.8088 1295.6758 1298.7248 1321.7366 1341.2548 1355.9507 1369.6403 1386.5741 1408.5829 1443.7225 1452.5738 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