Gaussian 09 GINC-KIMIK2032 CBGUSER 000216149 EM64L-G09RevD.01 22-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,6,12,9,10,7,8,4,13,3,5,11,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s5;s7;s8;s1s2;s9s10;s11;s13;s13;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25464.inp" -scrdir="/scratch/" chk=000216149.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 000216149 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 11 4 11 22 4 5 6 16 17 18 7 8 19 20 21 9 23 10 24 12 25 12 26 13 27 14 15 28 29 30 31 32 1.2203 1.4799 1.3945 1.0155 1.549 1.5148 1.5315 1.122 1.1183 1.1116 1.4035 1.4033 1.0966 1.0955 1.0974 1.3971 1.0883 1.3977 1.0886 1.3987 1.0889 1.398 1.0889 1.5096 1.0878 1.4897 1.3321 1.1042 1.0978 1.099 1.0813 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 4 4 4 5 5 6 2 2 2 3 3 17 3 3 7 3 3 3 19 19 20 5 5 9 5 5 10 7 7 12 8 8 12 1 1 2 9 9 10 11 11 14 13 13 13 28 28 29 13 13 31 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 22 22 5 6 16 6 16 16 3 17 18 17 18 18 7 8 8 19 20 21 20 21 21 9 23 23 10 24 24 12 25 25 12 26 26 2 13 13 10 27 27 14 15 15 28 29 30 29 30 30 31 32 32 121.1401 116.5031 121.7253 111.004 110.0198 107.6661 111.0086 109.1554 107.8708 111.2719 109.1159 108.8283 109.6943 110.8852 106.9307 121.0997 119.5965 119.3023 111.3219 112.3391 110.8868 107.5894 107.3666 107.0923 120.268 119.9934 119.7378 120.2786 120.0908 119.6299 120.2331 119.8466 119.9202 120.2113 119.8276 119.9611 121.6021 123.7243 114.6691 119.7066 120.1314 120.1618 113.3839 121.3959 125.1887 110.5715 112.5775 111.6201 107.175 107.1087 107.5192 123.2199 123.7445 113.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 22 22 22 4 4 22 22 5 5 5 6 6 6 16 16 16 4 4 6 6 16 16 4 4 4 5 5 5 16 16 16 3 3 8 8 3 3 7 7 5 5 23 23 5 5 24 24 7 7 25 25 8 8 26 26 1 1 2 2 11 11 11 15 15 15 11 11 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 3 17 18 3 17 18 1 13 1 13 2 17 18 2 17 18 2 17 18 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 9 23 9 23 10 24 10 24 12 25 12 25 12 26 12 26 10 27 10 27 9 27 9 27 14 15 14 15 28 29 30 28 29 30 31 32 31 32 110.1262 -11.0507 -127.3983 -60.916 177.9071 61.5595 4.026 -176.7159 174.5972 -6.1447 62.2187 -176.9435 -59.0623 -174.5092 -53.6713 64.2098 -57.1984 63.6395 -178.4794 63.3212 -116.2395 -59.381 121.0584 -178.1572 2.2822 63.0433 -57.6947 -177.4911 -173.6872 65.5748 -54.2217 -54.14 -174.8781 65.3255 -179.6004 0.715 -0.0385 -179.7232 179.6234 -0.691 0.0549 179.7404 0.0555 -179.8574 179.7409 -0.172 -0.0883 179.8148 -179.7753 0.1278 -0.088 -179.9487 179.8248 -0.0358 0.1044 179.965 -179.7986 0.062 -62.7487 115.3102 118.0111 -63.93 53.0395 172.883 -66.0876 -124.9331 -5.0895 115.9398 -177.5823 1.34 0.2376 179.1598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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= 7158 LenP2D= 23679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.20D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00291 0.00347 0.00389 0.00572 0.00853 0.01005 0.01472 0.01570 0.01824 0.02048 0.02081 0.02090 0.02106 0.02111 0.02114 0.02117 0.02119 0.03007 0.03153 0.03963 0.04232 0.04635 0.04961 0.05326 0.05485 0.05550 0.05585 0.07251 0.07477 0.09436 0.13013 0.14960 0.15625 0.15944 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16015 0.16045 0.16048 0.16476 0.16634 0.18436 0.21996 0.22002 0.22123 0.22616 0.23536 0.23884 0.23944 0.25027 0.25264 0.26347 0.27852 0.29474 0.31212 0.31527 0.31728 0.32300 0.32573 0.33280 0.33496 0.33842 0.33943 0.34003 0.34137 0.34289 0.34356 0.34944 0.34969 0.34996 0.35054 0.35175 0.35853 0.36607 0.41621 0.41677 0.45205 0.45254 0.45713 0.45930 0.46330 0.48325 0.59163 0.86841 RFO step: Lambda=-2.88851089D-08. 1 2 3 0.00231967 0.00000276 0.00000000 0.00000167 0.00000057 0.00000057 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 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 2.40757 2.77376 2.62101 1.93133 2.94406 2.89424 2.92790 2.09329 2.08612 2.09580 2.68597 2.68076 2.08919 2.09012 2.08636 2.66851 2.07328 2.67338 2.07332 2.67440 2.07127 2.67052 2.07108 2.86352 2.07057 2.86027 2.57364 2.08685 2.08379 2.09141 2.07086 2.07212 2.13844 2.06206 2.07626 1.94509 1.91333 1.86466 1.96113 1.88706 1.88899 1.96908 1.85859 1.91808 1.91868 1.90996 1.88730 2.11435 2.10570 2.06300 1.93095 1.94623 1.93483 1.88076 1.89005 1.87879 2.11082 2.09084 2.08149 2.11333 2.08050 2.08933 2.09861 2.09150 2.09308 2.09600 2.09167 2.09551 2.13747 2.11791 2.02777 2.08459 2.09894 2.09966 2.00117 2.12523 2.15494 1.91248 1.94730 1.93614 1.91216 1.85591 1.89751 2.11294 2.14017 2.02934 2.02695 -0.07935 -2.11954 -0.99176 -3.09807 1.14493 -0.01746 3.13276 3.00029 -0.13267 1.02872 3.10034 -1.11252 -3.07219 -1.00057 1.06976 -1.02909 1.04253 3.11286 1.15418 -1.96949 -1.00117 2.15835 -3.08473 0.07478 1.02353 -1.06944 3.12066 -3.08666 1.10355 -0.98953 -1.00423 -3.09720 1.09291 -3.12937 0.01991 -0.00527 -3.13918 3.13025 -0.01837 0.00606 3.14062 0.00194 -3.13766 3.13589 -0.00371 -0.00352 3.13709 -3.13804 0.00256 0.00074 -3.13889 3.14034 0.00070 0.00003 3.13966 -3.14057 -0.00094 -0.51467 2.56369 2.61840 -0.58643 0.88350 3.00429 -1.16039 -2.19364 -0.07285 2.04565 -3.10622 -0.00729 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-0.00001 0.00006 -0.00005 -0.00002 -0.00019 0.00020 0.00112 0.00112 0.00121 -0.00051 -0.00050 -0.00041 -0.00089 -0.00101 0.00077 0.00065 -0.00023 -0.00020 -0.00034 -0.00025 -0.00022 -0.00037 -0.00032 -0.00029 -0.00043 -0.00033 -0.00049 -0.00030 -0.00046 -0.00026 -0.00042 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 0.00003 -0.00011 -0.00011 0.00004 0.00004 0.00010 0.00020 -0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00007 -0.00008 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00113 -0.00157 -0.00101 -0.00145 -0.00003 -0.00010 -0.00006 0.00045 0.00037 0.00041 0.00038 0.00020 -0.00011 -0.00030 0.00000 0.00002 0.00003 0.00000 -0.00008 -0.00001 0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00006 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00017 0.00018 0.00009 0.00002 0.00004 -0.00015 -0.00003 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0.00002 -0.00008 -0.00004 -0.00004 -0.00013 -0.00005 0.00006 0.00003 0.00001 0.00008 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00019 0.00003 0.00003 -0.00001 -0.00004 -0.00004 -0.00005 0.00003 0.00003 0.00014 0.00018 -0.00003 0.00004 -0.00019 0.00000 0.00000 0.00006 0.00004 0.00003 -0.00002 0.00004 -0.00018 0.00001 -0.00002 0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00011 -0.00001 0.00000 0.00001 0.00000 -0.00020 0.00018 -0.00008 0.00011 0.00011 -0.00007 -0.00006 -0.00002 0.00002 -0.00012 0.00008 0.00272 0.00267 0.00284 0.00078 0.00073 0.00090 -0.00103 -0.00098 0.00092 0.00097 -0.00081 -0.00072 -0.00092 -0.00094 -0.00086 -0.00106 -0.00093 -0.00085 -0.00105 -0.00175 -0.00201 -0.00170 -0.00197 -0.00159 -0.00186 -0.00060 -0.00067 -0.00061 -0.00052 -0.00059 -0.00053 -0.00063 -0.00070 -0.00064 -0.00027 -0.00029 -0.00001 -0.00003 0.00028 0.00038 0.00002 0.00013 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00009 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00086 -0.00125 -0.00092 -0.00130 0.00044 0.00037 0.00050 0.00085 0.00078 0.00091 0.00037 -0.00006 -0.00006 -0.00049 2.40759 2.77368 2.62097 1.93129 2.94393 2.89419 2.92796 2.09332 2.08613 2.09588 2.68594 2.68075 2.08918 2.09010 2.08635 2.66851 2.07327 2.67336 2.07329 2.67438 2.07126 2.67050 2.07107 2.86353 2.07055 2.86008 2.57367 2.08688 2.08377 2.09137 2.07082 2.07207 2.13847 2.06209 2.07641 1.94528 1.91330 1.86470 1.96093 1.88706 1.88900 1.96914 1.85864 1.91812 1.91867 1.91000 1.88712 2.11436 2.10569 2.06301 1.93100 1.94620 1.93481 1.88082 1.89002 1.87878 2.11081 2.09086 2.08149 2.11332 2.08052 2.08932 2.09862 2.09149 2.09307 2.09601 2.09166 2.09552 2.13740 2.11787 2.02788 2.08458 2.09893 2.09967 2.00116 2.12502 2.15512 1.91240 1.94741 1.93625 1.91210 1.85585 1.89749 2.11296 2.14005 2.02942 2.02967 -0.07668 -2.11670 -0.99098 -3.09733 1.14583 -0.01850 3.13178 3.00121 -0.13170 1.02791 3.09962 -1.11344 -3.07313 -1.00142 1.06870 -1.03003 1.04168 3.11181 1.15244 -1.97150 -1.00287 2.15638 -3.08633 0.07292 1.02293 -1.07011 3.12005 -3.08718 1.10296 -0.99006 -1.00486 -3.09790 1.09226 -3.12964 0.01962 -0.00528 -3.13921 3.13053 -0.01799 0.00609 3.14075 0.00193 -3.13768 3.13590 -0.00371 -0.00353 3.13710 -3.13816 0.00247 0.00077 -3.13888 3.14037 0.00073 0.00002 3.13967 -3.14061 -0.00096 -0.51553 2.56244 2.61748 -0.58773 0.88394 3.00467 -1.15990 -2.19279 -0.07207 2.04655 -3.10585 -0.00736 -0.03358 3.06491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.009395 0.002320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514870e-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 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 11 4 11 22 4 5 6 16 17 18 7 8 19 20 21 9 23 10 24 12 25 12 26 13 27 14 15 28 29 30 31 32 1.274 1.4678 1.387 1.022 1.5579 1.5316 1.5494 1.1077 1.1039 1.109 1.4214 1.4186 1.1056 1.106 1.1041 1.4121 1.0971 1.4147 1.0972 1.4152 1.0961 1.4132 1.096 1.5153 1.0957 1.5136 1.3619 1.1043 1.1027 1.1067 1.0959 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 4 4 4 5 5 6 2 2 2 3 3 17 3 3 7 3 3 3 19 19 20 5 5 9 5 5 10 7 7 12 8 8 12 1 1 2 9 9 10 11 11 14 13 13 13 28 28 29 13 13 31 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 22 22 5 6 16 6 16 16 3 17 18 17 18 18 7 8 8 19 20 21 20 21 21 9 23 23 10 24 24 12 25 25 12 26 26 2 13 13 10 27 27 14 15 15 28 29 30 29 30 30 31 32 32 122.5237 118.1474 118.9612 111.4455 109.6257 106.837 112.3642 108.1203 108.2313 112.8198 106.4896 109.8982 109.9323 109.4329 108.1341 121.1434 120.6479 118.201 110.6353 111.511 110.8575 107.7599 108.2916 107.6467 120.9412 119.7966 119.2608 121.0851 119.2039 119.7097 120.2416 119.8339 119.9244 120.0922 119.8438 120.064 122.4678 121.3474 116.1829 119.4381 120.2603 120.3016 114.6583 121.7665 123.4691 109.5769 111.5723 110.9325 109.5588 106.3357 108.7194 121.0625 122.6228 116.2728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 22 22 22 4 4 22 22 5 5 5 6 6 6 16 16 16 4 4 6 6 16 16 4 4 4 5 5 5 16 16 16 3 3 8 8 3 3 7 7 5 5 23 23 5 5 24 24 7 7 25 25 8 8 26 26 1 1 2 2 11 11 11 15 15 15 11 11 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 3 17 18 3 17 18 1 13 1 13 2 17 18 2 17 18 2 17 18 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 9 23 9 23 10 24 10 24 12 25 12 25 12 26 12 26 10 27 10 27 9 27 9 27 14 15 14 15 28 29 30 28 29 30 31 32 31 116.1357 -4.5466 -121.4408 -56.8239 -177.5061 65.5996 -1.0006 179.4937 171.904 -7.6017 58.9412 177.6364 -63.7428 -176.0236 -57.3283 61.2925 -58.9626 59.7326 178.3535 66.1298 -112.8435 -57.3626 123.6641 -176.7422 4.2845 58.644 -61.2743 178.8009 -176.8528 63.2289 -56.6959 -57.538 -177.4563 62.6189 -179.2998 1.1407 -0.302 -179.8616 179.3503 -1.0528 0.3474 179.9443 0.1112 -179.7744 179.6731 -0.2125 -0.2016 179.7418 -179.7966 0.1469 0.0427 -179.8452 179.9282 0.0403 0.0017 179.8895 -179.9416 -0.0538 -29.4885 146.8886 150.0231 -33.5998 50.621 172.1333 -66.4857 -125.6865 -4.1741 117.2069 -177.9734 -0.418 -1.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,14,6,12,9,10,7,8,4,13,3,5,11,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s5;s7;s8;s1s2;s9s10;s11;s13;s13;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284125 0.000000 3.821107 2.500517 0.000000 2.809605 1.479881 1.548962 0.000000 4.874631 2.999046 1.514793 2.525056 0.000000 4.790733 3.838778 1.531544 2.523727 2.510714 0.000000 5.761444 3.693835 2.541750 3.128305 1.403452 3.084710 0.000000 5.376466 3.598125 2.522571 3.574131 1.403251 3.596324 2.422087 0.000000 6.899527 4.708563 3.823725 4.416147 2.428590 4.388625 1.397066 2.794465 0.000000 6.582734 4.634739 3.811705 4.742653 2.429124 4.762148 2.794921 1.397736 2.418401 0.000000 1.220344 1.394462 3.511056 2.503782 4.228899 4.761981 5.063218 4.618134 6.059340 5.694030 0.000000 7.260977 5.110970 4.323415 5.088524 2.808728 5.087580 2.424014 2.423757 1.398666 1.398006 6.336273 0.000000 2.411160 2.445526 4.701090 3.839121 5.087270 6.087919 5.887748 5.155423 6.637479 5.999171 1.509589 6.689752 0.000000 3.057481 3.507221 5.307205 4.778656 5.703268 6.689195 6.717712 5.468283 7.415949 6.308952 2.506620 7.236859 1.489700 0.000000 3.407449 3.064594 5.507311 4.490985 5.686353 6.897686 6.229116 5.804434 6.823649 6.439585 2.479651 6.922612 1.332134 2.506190 0.000000 3.556302 2.708249 1.122042 2.170972 2.160787 2.158540 3.451790 2.581397 4.589279 3.977924 3.350873 4.801779 4.455506 4.759163 5.466048 0.000000 2.365699 2.127085 2.194837 1.118275 3.489516 2.717961 4.136716 4.496533 5.472692 5.749811 2.579945 6.161995 4.074988 4.937254 4.836836 2.527485 0.000000 3.619065 2.118406 2.205157 1.111639 2.785592 2.819169 2.852056 4.027350 4.110385 4.997473 3.257198 5.034743 4.479908 5.604807 4.857207 3.109091 1.791734 0.000000 4.545230 4.139780 2.183884 2.804984 3.468708 1.096551 4.128846 4.466456 5.462291 5.721941 4.797036 6.142783 6.219293 6.756869 7.121721 2.465670 2.539941 3.229689 0.000000 5.314844 4.182468 2.195741 2.776720 2.836645 1.095530 2.887832 4.116843 4.177513 5.104131 5.237798 5.132901 6.572443 7.356553 7.218786 3.094720 3.030813 2.622102 1.768803 0.000000 5.659745 4.665917 2.179052 3.488292 2.726899 1.097378 3.324161 3.532164 4.429634 4.587978 5.589493 4.966163 6.826462 7.278004 7.683504 2.533222 3.750683 3.810038 1.767770 1.763835 0.000000 3.195034 1.015493 2.803410 2.136006 2.752651 4.239228 3.311249 3.155267 4.086094 3.961679 2.113059 4.368869 2.611088 3.652241 2.966603 3.086318 3.024571 2.504900 4.749495 4.517381 4.941636 0.000000 5.793724 3.857453 2.752879 3.018846 2.163583 2.939263 1.088284 3.410563 2.155109 3.883182 5.225279 3.407742 6.202347 7.178477 6.487102 3.829230 3.897386 2.416999 3.898514 2.383741 3.375522 3.660585 0.000000 5.093581 3.694056 2.723180 3.801022 2.164664 3.839410 3.411497 1.088554 3.882989 2.154779 4.431628 3.406970 4.906320 4.941451 5.743317 2.306524 4.553914 4.500572 4.514864 4.585841 3.734532 3.407231 4.314656 0.000000 7.688869 5.476910 4.696833 5.133110 3.413828 5.093101 2.156770 3.883350 1.088887 3.405608 6.851675 2.158994 7.423422 8.307599 7.471465 5.558232 6.161525 4.624202 6.156393 4.675609 5.159284 4.853604 2.478809 4.971872 0.000000 7.176807 5.363266 4.678797 5.627408 3.414092 5.658424 3.883775 2.157145 3.405961 1.088858 6.268625 2.158812 6.382989 6.477707 6.837555 4.643474 6.595000 5.980310 6.562155 6.096513 5.399332 4.666149 4.972034 2.477503 4.306036 0.000000 8.257395 6.082802 5.411183 6.139468 3.896503 6.140120 3.409686 3.409817 2.160324 2.160052 7.281412 1.087776 7.504222 8.019377 7.629753 5.866687 7.225008 6.033337 7.205715 6.137398 5.963816 5.271648 4.305064 4.304503 2.487845 2.488342 0.000000 2.801840 3.936909 5.558777 5.012911 6.203799 6.800518 7.294309 6.062750 8.126738 7.044796 2.720444 8.018841 2.143480 1.104221 3.246686 4.907175 4.928974 5.916294 6.690895 7.526581 7.406379 4.322461 7.677355 5.445302 9.038513 7.243099 8.862954 0.000000 4.045275 4.426038 6.321391 5.776951 6.584583 7.739024 7.537192 6.240200 8.108737 6.922336 3.469384 7.832067 2.163370 1.097811 2.681530 5.794891 5.979352 6.533590 7.842890 8.382659 8.309424 4.427445 8.037991 5.725890 8.969160 6.977971 8.518329 1.772121 0.000000 3.462649 3.513579 4.887393 4.680959 5.152523 6.291166 6.270367 4.708006 6.900523 5.522566 2.834596 6.576023 2.152535 1.098988 3.207799 4.226024 4.965415 5.578463 6.444141 7.040190 6.739132 3.534536 6.860646 4.064792 7.859699 5.593930 7.345805 1.772310 1.771815 0.000000 4.363802 4.087216 6.474212 5.537880 6.536133 7.904078 7.063031 6.497877 7.517023 6.990140 3.486687 7.484439 2.126507 2.800529 1.081285 6.378971 5.907641 5.894462 8.154170 8.242332 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6.418825 9.464936 8.173140 9.549965 0.000000 3.939569 4.600461 6.763078 5.946723 7.095852 8.153316 7.966328 6.900312 8.586517 7.608008 3.500647 8.426697 2.175821 1.102692 2.673545 6.361390 5.992201 6.626611 8.178744 8.707388 8.837959 4.662985 8.374389 6.464936 9.389929 7.742599 9.127565 1.802988 0.000000 3.143328 3.938819 5.627216 5.092143 6.108220 6.962486 7.203329 5.844896 7.946889 6.739710 2.878662 7.745612 2.170884 1.106726 3.241754 5.011698 5.065332 5.986164 6.934298 7.678849 7.533804 4.152673 7.674414 5.216639 8.871801 6.865433 8.547747 1.769707 1.795576 0.000000 4.523874 4.006623 6.354520 5.457782 6.274874 7.816693 6.768071 6.162206 7.134789 6.563701 3.519126 7.042233 2.143789 2.781232 1.095853 6.311080 5.877418 5.808472 8.110444 8.119207 8.543540 3.636540 7.162084 6.105788 7.760822 6.804087 7.608457 3.593784 2.462425 3.511345 0.000000 3.944464 2.708180 5.029598 4.025326 4.906253 6.406159 5.185116 5.112894 5.641838 5.577766 2.774891 5.830580 2.160399 3.541772 1.096520 5.262238 4.609074 4.152711 6.786588 6.542196 7.199718 2.241467 5.443960 5.316701 6.190895 6.085570 6.493629 4.182321 3.765558 4.196942 1.861998 0.000000 0.8934731 0.3306463 0.2732955 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= 182 182 182 182 182 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 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= 7130 LenP2D= 23560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.00D-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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.357927979799 -634.372591633350 -0.014663653551 -634.563262111015 -0.190670477664 -633.925848141723 0.637413969292 -634.638758358173 -0.712910216450 -634.691692654388 -0.052934296215 -634.694509149159 -0.002816494771 -634.694597501482 -0.000088352322 -634.694628224353 -0.000030722872 -634.694790235388 -0.000162011035 -634.694789587005 0.000000648383 -634.694790603721 -0.000001016716 -634.694790613392 -0.000000009671 -634.694790655129 -0.000000041737 -634.694790658264 -0.000000003135 -634.694790658289 -0.000000000025 -634.694790658307 -0.000000000018 -634.694790658 17 6.320528390957e+02 -3.371929773763e+03 1.157451879207e+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. 1.06194471e+00 8.53963448e-01 3.39073075e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031339309 -0.056071860 -0.030224607 0.000888336 -0.012987236 -0.000299121 -0.004751353 -0.002656571 -0.005946816 -0.007866157 -0.002344933 0.000579682 -0.007529573 -0.005223150 -0.008683573 0.003090906 -0.005500421 -0.003852937 -0.000366841 -0.003634805 0.004307746 -0.001172384 0.001487955 -0.003707139 0.003970673 -0.001045799 0.009864199 0.002532932 0.009026690 -0.006604198 0.031788940 0.048317441 0.033427915 0.006019148 0.008146716 0.002446452 0.009995704 -0.012495280 -0.013804929 -0.009398744 0.003998307 -0.012447294 -0.005013069 0.012172330 0.020304540 0.001467912 -0.000279605 0.008823629 0.001709609 0.010267662 0.001284398 0.001724304 0.000084568 -0.002474078 -0.004247989 -0.004187669 -0.001686289 0.001102621 -0.001030809 0.006691841 0.004165876 0.000591753 -0.002594470 -0.001535435 0.006792922 0.001075003 -0.000803316 -0.004180374 0.003667539 -0.002777280 -0.001048931 -0.004582326 0.002113206 0.000106873 0.004445062 0.000975068 0.003956528 -0.002909765 0.003183702 0.004137622 0.001537511 0.000751694 -0.001999906 -0.000433518 -0.001776626 0.003989220 0.001344689 0.005067389 -0.000319322 -0.002472430 -0.005596187 0.009462656 -0.005365344 0.003626242 -0.007532568 0.008288623 0.056071860 0.011437484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.706811769430 -634.706850523300 -0.000038753870 -634.706850288491 0.000000234809 -634.706850643076 -0.000000354585 -634.706850746522 -0.000000103446 -634.706850752617 -0.000000006096 -634.706850753084 -0.000000000467 -634.706850753086 -0.000000000002 -634.706850753096 -0.000000000009 -634.706850753 9 6.313776591204e+02 -3.350299023627e+03 1.147043944071e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725676 -14.021267 -9.994924 -9.931158 -9.925363 -9.919567 -9.915901 -9.913194 -9.912750 -9.911780 -9.910866 -9.910327 -9.903304 -9.891038 -9.887435 -0.937335 -0.839922 -0.784416 -0.736928 -0.721829 -0.679988 -0.666777 -0.632820 -0.617817 -0.570683 -0.552006 -0.548899 -0.517325 -0.509242 -0.465317 -0.450551 -0.425151 -0.420823 -0.405121 -0.397261 -0.392637 -0.381581 -0.376864 -0.373135 -0.358168 -0.347054 -0.343021 -0.336152 -0.327705 -0.324925 -0.322465 -0.315447 -0.308809 -0.293025 -0.290917 -0.232920 -0.232220 -0.226733 -0.210367 -0.197438 -0.062589 -0.045953 -0.042624 0.025216 0.065475 0.079230 0.086799 0.095374 0.106190 0.110522 0.115592 0.124460 0.127399 0.129679 0.133765 0.136067 0.143743 0.155170 0.158307 0.172404 0.173932 0.179254 0.184008 0.189201 0.191418 0.202670 0.208322 0.216529 0.222575 0.233222 0.242499 0.243780 0.255893 0.268050 0.271198 0.282701 0.290452 0.292149 0.295138 0.298397 0.313102 0.318233 0.327345 0.339311 0.346668 0.353585 0.362365 0.366728 0.370221 0.380425 0.385124 0.395999 0.398310 0.407515 0.408709 0.424102 0.430556 0.442288 0.446974 0.456175 0.465426 0.482164 0.493930 0.498363 0.514596 0.525034 0.546557 0.563826 0.569557 0.579989 0.602843 0.613277 0.642614 0.644965 0.662323 0.697585 0.707803 0.724277 0.761397 0.768934 0.812163 0.822143 0.877610 0.885154 0.889474 0.900793 0.913852 0.919890 0.933318 0.947331 0.973708 0.999900 1.014499 1.030317 1.065394 1.072106 1.090154 1.100756 1.108532 1.115201 1.131103 1.166311 1.176325 1.178630 1.191741 1.211201 1.220271 1.253553 1.304340 1.325376 1.356845 1.464294 1.517402 1.694717 22.309527 22.344391 22.514731 22.550087 22.560193 22.580451 22.613310 22.628532 22.645316 22.672704 22.683745 22.689390 22.772798 31.495544 41.566923 29.117805 22.045508 15.957654 15.958093 15.956379 15.955519 15.957823 15.955768 15.955856 15.956275 15.954728 15.955058 15.955759 15.956889 15.956016 2.437846 2.080009 1.491603 1.501051 1.524402 1.600002 1.591637 1.447939 1.505932 1.454030 1.495775 1.547119 1.402366 1.401358 1.019806 1.260071 1.232127 1.356915 1.314074 1.188264 1.260812 1.160128 1.188388 1.144000 1.242082 1.291517 1.318831 1.303129 1.344971 1.159984 1.532285 1.297771 1.368719 1.296833 1.429406 1.160759 1.213421 1.260480 1.925909 2.341947 1.654728 1.374855 1.425529 1.900876 1.314128 1.163398 1.616029 1.170729 1.128875 1.018934 1.169599 1.137638 1.410821 1.175568 1.304497 1.004034 1.332535 1.190172 1.288946 1.354744 1.110216 1.207390 1.006671 1.179029 1.179080 1.323540 1.102166 1.283267 1.188772 1.124968 1.293589 1.355975 1.323153 1.276867 1.401340 1.594225 1.429150 1.404855 1.663364 1.401842 1.665002 1.411335 1.482035 1.573566 1.771804 1.337763 1.861304 2.172148 2.027882 1.946395 2.044239 1.808845 2.018264 2.050922 1.769684 1.930668 2.199405 2.142018 1.957448 1.874109 2.147792 2.021152 1.666272 2.489287 1.927790 2.028226 2.170521 1.961158 3.161008 2.072970 2.024242 3.171179 2.275266 2.064203 1.897104 2.402454 2.486047 2.305001 2.414214 2.519787 2.639282 2.686459 2.922359 2.767810 3.011799 2.819702 2.919309 3.032742 2.871349 3.068497 2.997898 2.936280 2.969372 2.826642 2.812605 2.729804 2.628196 2.602533 2.661093 2.722440 2.880760 2.678806 2.656681 2.622134 2.666758 2.612798 2.654301 2.710673 2.797989 2.725457 3.021429 3.231108 3.152837 5.163834 57.408639 57.410255 57.411929 57.406371 57.390012 57.401841 57.398335 57.399039 57.396533 57.389786 57.393007 57.387587 57.382059 80.073665 105.844910 6.313776591204D+02 PT2153.100S 2017-11-22T22:55:22.000+01:00 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.228483 -0.364119 -0.210544 -0.394333 0.509292 -0.725685 -0.398299 -0.468099 -0.251096 -0.223578 0.104831 -0.248788 0.369818 -0.817658 -0.709623 0.223352 0.253042 0.212832 0.227526 0.210351 0.234115 0.323768 0.238840 0.245570 0.229776 0.230918 0.234176 0.259905 0.230460 0.225412 0.235053 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13252 0.85920 0.97193 0.86131 1.20444 1.12028 1.05124 0.40915 0.29971 0.37128 1.15916 0.83116 0.82461 0.70629 1.00196 0.97836 1.13038 0.16889 0.16864 0.39939 1.17432 0.81404 0.72322 0.60819 0.85353 0.86311 0.90717 0.03878 0.04596 0.19099 1.17431 0.81422 0.73096 0.64453 0.87450 0.82610 0.93505 0.08011 0.11131 0.18467 1.17443 0.81397 0.75495 0.40989 0.80277 0.87627 0.89429 0.09530 -0.08389 -0.22464 1.17425 0.81432 0.72417 0.70569 0.91412 0.86902 0.92136 0.21727 0.15202 0.21796 1.17438 0.81404 0.75055 0.54755 0.81270 0.89671 0.90589 0.18443 0.17970 0.12552 1.17441 0.81405 0.75241 0.55359 0.81214 0.88076 0.91582 0.21892 0.10586 0.22289 1.17442 0.81412 0.75475 0.53188 0.80556 0.87834 0.91906 0.18625 0.02370 0.15528 1.17442 0.81414 0.75581 0.52271 0.80214 0.89441 0.90501 0.16604 0.14661 0.03996 1.17455 0.81408 0.79134 0.27352 0.83123 0.89413 0.75982 0.08418 0.08274 0.14372 1.17442 0.81417 0.75483 0.53642 0.81364 0.89265 0.89640 0.21332 0.12782 0.02070 1.17449 0.81403 0.76460 0.38041 0.80644 0.85874 0.88617 0.08887 -0.05121 -0.05848 1.17419 0.81432 0.72424 0.73589 0.90438 0.94009 0.88724 0.20166 0.22788 0.17387 1.17442 0.81421 0.75110 0.61575 0.81904 0.90028 0.89684 0.28812 0.21886 0.19810 0.51564 0.25837 0.50655 0.23765 0.51411 0.27522 0.51012 0.26672 0.51137 0.28195 0.50989 0.25739 0.49251 0.18398 0.51666 0.25255 0.51589 0.24446 0.51612 0.25808 0.51593 0.25630 0.51571 0.25406 0.50300 0.23260 0.51068 0.27362 0.50672 0.26430 0.51211 0.25912 0.51318 0.26383 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281060 -0.368834 -0.219307 -0.375767 0.486668 -0.710175 -0.391474 -0.450832 -0.243360 -0.221250 0.150678 -0.244382 0.335937 -0.783753 -0.676729 0.225995 0.255807 0.210666 0.223168 0.206679 0.232723 0.323505 0.230788 0.239652 0.225800 0.227771 0.230235 0.264400 0.215696 0.228983 0.228776 0.222993 0.00000 1.02213346e+00 8.53716877e-01 5.03934496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5980 2.1699 1.2809 3.6192 -98.8937 -86.7152 -85.6449 -7.5399 0.2465 -3.3048 -8.4758 3.7028 4.7730 -7.5399 0.2465 -3.3048 9.6120 2.3924 -23.5088 14.6030 49.4885 0.8158 13.5484 1.9434 -5.4333 9.7572 -3828.9570 -1295.5334 -612.9111 8.4195 -323.8546 65.9199 -39.5531 -340.6297 -48.7129 -785.9243 -686.7143 -323.5037 -25.9167 -136.6333 19.9193 0 -634.7068508 5.841E-9 1.21E-5 -6.3015501,2.752911,3.548639,-5.6057301,0.1832512,-2.4570292 C01 [X(C13H17N1O1)] 1.0221335 0.8537169 0.5039345 @ 0.000007015 -0.000003668 -0.000001483 0.000008557 0.000006474 -0.000014975 -0.000030645 0.000022911 0.000012024 0.000017186 0.000008780 -0.000030172 0.000001547 -0.000003590 0.000009533 0.000013373 -0.000005073 0.000000684 -0.000011948 -0.000003071 -0.000006260 0.000014076 -0.000004221 -0.000009311 0.000002221 0.000000666 0.000002200 -0.000002542 -0.000000177 0.000008177 -0.000002102 0.000010230 0.000006295 -0.000003532 0.000003130 0.000006512 -0.000027700 0.000005659 -0.000042143 0.000041305 0.000003159 0.000044379 0.000007825 0.000003635 0.000005171 -0.000002568 0.000008190 -0.000006695 0.000009121 -0.000004205 -0.000007832 -0.000007460 -0.000010331 0.000007759 0.000008526 0.000003002 -0.000010339 0.000009367 0.000006448 -0.000010108 0.000001327 0.000003906 -0.000007129 0.000006397 -0.000023457 0.000006307 -0.000000484 0.000000064 -0.000001372 -0.000001995 0.000009892 0.000008993 -0.000003777 -0.000002925 0.000002083 -0.000003139 0.000004800 0.000008957 -0.000005078 -0.000001629 0.000007929 -0.000008886 -0.000003344 -0.000006925 -0.000001438 -0.000005921 -0.000001969 -0.000012336 -0.000009719 0.000002930 -0.000002073 -0.000013104 0.000013770 -0.000020139 -0.000006511 0.000003008 186.14519999999993 AuxInfo=1/0/N:15,14,6,12,9,10,7,8,4,13,3,5,11,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s5;s7;s8;s1s2;s9s10;s11;s13;s13;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000216149 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,6,12,9,10,7,8,4,13,3,5,11,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s5;s7;s8;s1s2;s9s10;s11;s13;s13;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9744.inp" -scrdir="/scratch/" chk=000216149-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 000216149 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000162 0.000041 0.084302 0.030622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.1705891873 184 428 184 55 55 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,6,12,9,10,7,8,4,13,3,5,11,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s5;s7;s8;s1s2;s9s10;s11;s13;s13;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333252 0.000000 3.943337 2.520986 0.000000 2.864774 1.467812 1.557929 0.000000 4.982605 3.015518 1.531566 2.552961 0.000000 4.914121 3.861249 1.549379 2.539526 2.559700 0.000000 5.880971 3.732503 2.572480 3.193640 1.421355 3.132190 0.000000 5.479313 3.607913 2.563828 3.597640 1.418599 3.683871 2.436878 0.000000 7.018419 4.754006 3.873101 4.489736 2.465416 4.461175 1.412116 2.818065 0.000000 6.687725 4.659700 3.870395 4.789232 2.467006 4.867802 2.821012 1.414690 2.442507 0.000000 1.274031 1.386980 3.584526 2.503458 4.276621 4.837871 5.108065 4.666990 6.100981 5.738937 0.000000 7.377341 5.153620 4.387189 5.157758 2.855699 5.188397 2.451530 2.450140 1.415231 1.413175 6.381475 0.000000 2.434740 2.464665 4.802073 3.852167 5.160644 6.189342 5.937983 5.240481 6.680156 6.069877 1.515307 6.744360 0.000000 2.892081 3.744112 5.814285 5.002678 6.296485 7.153478 7.237911 6.204200 7.988572 7.066007 2.549682 7.916130 1.513590 0.000000 3.607858 2.929004 5.331378 4.371363 5.355264 6.764044 5.872877 5.398299 6.386150 5.954081 2.514732 6.428048 1.361911 2.533654 0.000000 3.704368 2.732815 1.107721 2.157294 2.151288 2.168297 3.458872 2.606009 4.616425 4.018971 3.465755 4.844870 4.615013 5.382642 5.342629 0.000000 2.360935 2.071947 2.195087 1.103925 3.505231 2.756264 4.208705 4.492584 5.548468 5.770268 2.530832 6.218384 4.033840 4.970769 4.795072 2.485456 0.000000 3.641862 2.119564 2.192448 1.109049 2.826900 2.783276 2.940533 4.072424 4.216371 5.075598 3.231195 5.139084 4.466095 5.756902 4.731484 3.080130 1.791857 0.000000 4.635364 4.129297 2.197758 2.776053 3.515980 1.105550 4.171637 4.562605 5.532640 5.836346 4.849186 6.247446 6.299079 7.123805 7.041506 2.496517 2.532515 3.129981 0.000000 5.438679 4.199510 2.209218 2.811094 2.862145 1.106042 2.905391 4.174501 4.215179 5.176560 5.294578 5.198037 6.636418 7.742672 7.055091 3.102549 3.124808 2.598120 1.786489 0.000000 5.784521 4.701235 2.199458 3.510678 2.800453 1.104057 3.399643 3.654008 4.540492 4.736576 5.679501 5.111032 6.956359 7.850099 7.529216 2.532307 3.773447 3.801630 1.790909 1.783994 0.000000 3.231329 1.022018 2.825177 2.148102 2.764573 4.273232 3.353298 3.140990 4.131739 3.963998 2.083508 4.399990 2.596740 3.973138 2.638312 3.098112 2.993483 2.557332 4.754727 4.542862 4.992559 0.000000 5.926025 3.912796 2.781960 3.104669 2.184895 2.962492 1.097133 3.435616 2.170785 3.918067 5.279784 3.439933 6.252629 7.605022 6.208112 3.838216 4.009363 2.522314 3.913812 2.376222 3.417550 3.726754 0.000000 5.184906 3.690422 2.758317 3.803371 2.176001 3.927016 3.432104 1.097153 3.915208 2.177977 4.484563 3.441842 5.012390 5.742678 5.380633 2.334984 4.516032 4.522665 4.618190 4.648841 3.850759 3.374535 4.344780 0.000000 7.809524 5.531116 4.747433 5.216997 3.454682 5.158497 2.176103 3.914119 1.096067 3.436947 6.891297 2.179882 7.454884 8.828596 7.042469 5.587556 6.257094 4.742567 6.217187 4.705580 5.262222 4.914305 2.493669 5.011265 0.000000 7.272460 5.384458 4.741458 5.669071 3.455302 5.773840 3.916958 2.178443 3.438122 1.095967 6.311538 2.179449 6.458041 7.293994 6.331830 4.692448 6.602100 6.056109 6.690853 6.179595 5.559481 4.660384 5.014026 2.503841 4.346105 0.000000 8.374660 6.132604 5.482885 6.216630 3.951390 6.249315 3.444980 3.444757 2.183180 2.181769 7.327022 1.095696 7.555435 8.710168 7.108978 5.918996 7.288926 6.149268 7.320034 6.209784 6.119676 5.310763 4.343597 4.348406 2.514167 2.515056 0.000000 2.596664 4.096546 6.113456 5.175298 6.819201 7.308025 7.762647 6.889035 8.643965 7.869750 2.736825 8.697609 2.151883 1.104316 3.270169 5.683480 4.911644 5.917767 7.116587 7.891150 8.067339 4.551063 8.007843 6.418824 9.464936 8.173140 9.549965 0.000000 3.939569 4.600461 6.763077 5.946723 7.095852 8.153316 7.966327 6.900312 8.586516 7.608008 3.500646 8.426696 2.175820 1.102691 2.673545 6.361390 5.992201 6.626611 8.178743 8.707387 8.837958 4.662984 8.374388 6.464936 9.389929 7.742598 9.127565 1.802988 0.000000 3.143328 3.938819 5.627215 5.092143 6.108220 6.962485 7.203329 5.844896 7.946889 6.739711 2.878662 7.745612 2.170884 1.106726 3.241754 5.011698 5.065331 5.986163 6.934297 7.678849 7.533803 4.152673 7.674414 5.216639 8.871801 6.865433 8.547747 1.769707 1.795575 0.000000 4.523874 4.006624 6.354520 5.457782 6.274874 7.816693 6.768071 6.162206 7.134789 6.563701 3.519126 7.042233 2.143788 2.781233 1.095854 6.311080 5.877418 5.808472 8.110444 8.119206 8.543540 3.636539 7.162084 6.105787 7.760822 6.804086 7.608456 3.593785 2.462425 3.511346 0.000000 3.944464 2.708180 5.029598 4.025327 4.906253 6.406160 5.185117 5.112895 5.641839 5.577766 2.774891 5.830581 2.160398 3.541772 1.096519 5.262238 4.609074 4.152711 6.786589 6.542196 7.199718 2.241466 5.443960 5.316701 6.190896 6.085571 6.493629 4.182320 3.765556 4.196941 1.861997 0.000000 C13H17NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,6,12,9,10,7,8,4,13,3,5,11,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:32O1NCCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s5;s7;s8;s1s2;s9s10;s11;s13;s13;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8934730 0.3306463 0.2732955 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= 7130 LenP2D= 23560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.00D-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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.384004342594 -634.346017797996 0.037986544597 -634.548340877543 -0.202323079546 -634.573108109812 -0.024767232269 -634.698206717980 -0.125098608168 -634.705120456689 -0.006913738709 -634.706747904313 -0.001627447624 -634.706932265441 -0.000184361127 -634.706940956976 -0.000008691535 -634.706859143958 0.000081813018 -634.706858901957 0.000000242002 -634.706859765354 -0.000000863398 -634.706860155191 -0.000000389837 -634.706860245793 -0.000000090601 -634.706860247667 -0.000000001874 -634.706860247931 -0.000000000264 -634.706860247971 -0.000000000040 -634.706860247956 0.000000000015 -634.706860248 18 6.313776855565e+02 -3.350299242773e+03 1.147044107781e+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=148023825. 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= 7.17D-15 1.01D-09 XBig12= 2.37D+02 6.39D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 4.94D+01 1.48D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 1.84D-01 3.55D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 4.92D-05 6.36D-04. 51 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 5.76D-09 7.37D-06. 5 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 3.47D-13 5.77D-08. 1 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 1.88D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.847 -15.563 158.322 -20.249 1.599 122.749 240.787 -60.276 298.442 -59.829 9.543 242.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1764.500S 2017-11-22T23:02:50.000+01:00 -18.72568 -14.02126 -9.99492 -9.93117 -9.92536 -9.91956 -9.91591 -9.91319 -9.91274 -9.91178 -9.91086 -9.91031 -9.90330 -9.89105 -9.88744 -0.93733 -0.83992 -0.78441 -0.73693 -0.72183 -0.67999 -0.66678 -0.63282 -0.61782 -0.57068 -0.55200 -0.54890 -0.51732 -0.50924 -0.46531 -0.45055 -0.42515 -0.42082 -0.40512 -0.39726 -0.39263 -0.38158 -0.37687 -0.37314 -0.35817 -0.34706 -0.34302 -0.33615 -0.32771 -0.32492 -0.32246 -0.31545 -0.30881 -0.29302 -0.29092 -0.23292 -0.23222 -0.22673 -0.21036 -0.19744 -0.06259 -0.04596 -0.04262 0.02521 0.06548 0.07923 0.08680 0.09539 0.10619 0.11053 0.11560 0.12447 0.12739 0.12969 0.13377 0.13607 0.14375 0.15517 0.15832 0.17241 0.17394 0.17926 0.18402 0.18922 0.19143 0.20268 0.20833 0.21654 0.22258 0.23323 0.24253 0.24376 0.25590 0.26805 0.27121 0.28272 0.29043 0.29215 0.29513 0.29842 0.31310 0.31823 0.32736 0.33932 0.34668 0.35358 0.36237 0.36673 0.37022 0.38046 0.38514 0.39600 0.39834 0.40755 0.40874 0.42410 0.43055 0.44230 0.44697 0.45618 0.46545 0.48215 0.49393 0.49835 0.51460 0.52504 0.54652 0.56383 0.56956 0.57997 0.60281 0.61328 0.64263 0.64498 0.66232 0.69760 0.70774 0.72429 0.76138 0.76895 0.81217 0.82216 0.87759 0.88514 0.88946 0.90080 0.91384 0.91990 0.93330 0.94733 0.97370 0.99990 1.01450 1.03032 1.06538 1.07211 1.09016 1.10076 1.10853 1.11521 1.13109 1.16631 1.17633 1.17863 1.19174 1.21121 1.22028 1.25357 1.30436 1.32538 1.35684 1.46431 1.51740 1.69470 22.30953 22.34439 22.51473 22.55010 22.56019 22.58045 22.61330 22.62853 22.64532 22.67271 22.68375 22.68939 22.77281 31.49555 41.56692 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.281003 -0.368808 -0.219787 -0.375627 0.486716 -0.710097 -0.391465 -0.450715 -0.243350 -0.221294 0.150520 -0.244395 0.336074 -0.783781 -0.676780 0.226078 0.255803 0.210663 0.223181 0.206701 0.232722 0.323506 0.230842 0.239615 0.225798 0.227775 0.230231 0.264407 0.215696 0.228990 0.228783 0.223000 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 N C C C C C C C C C C C C C -0.281003 -0.045302 0.006291 0.090840 0.486716 -0.047493 -0.160623 -0.211100 -0.017552 0.006480 0.150520 -0.014164 0.336074 -0.074687 -0.224997 0.00000 1.07686262e+00 -9.20097129e-01 -1.45020482e-01 1.54846769e+02 -1.55634555e+01 1.58321570e+02 -2.02487238e+01 1.59905333e+00 1.22748593e+02 -14.5921 -5.9181 -0.0007 -0.0005 -0.0004 9.7495 11.0376 24.9436 31.2401 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 7.3048 24.7573 30.9081 61.6199 75.6614 115.5591 147.3174 189.7785 206.6808 215.1757 225.8514 255.9290 318.7041 341.3442 348.4028 403.1077 425.4752 447.0500 536.3402 547.7348 560.1095 578.5888 607.6791 616.3666 649.8549 708.0372 733.8424 773.9993 777.6903 816.5675 855.0431 888.0522 920.8993 933.5136 955.7051 964.1842 977.4546 989.1230 995.3901 996.3185 1018.2201 1034.9923 1052.6328 1055.7371 1079.9470 1101.8137 1119.4345 1172.4066 1189.6351 1193.8301 1212.3726 1221.7089 1287.3113 1302.1310 1309.4974 1347.5536 1353.0749 1383.8279 1389.7256 1391.6164 1427.3997 1441.3898 1448.2495 1458.3453 1474.0565 1474.8956 1477.6488 1483.3380 1488.9295 1581.7397 1590.6336 1611.4732 1652.9102 2972.2397 2980.7197 2983.2541 3001.2768 3066.2209 3068.1933 3074.8605 3086.5419 3093.3226 3102.9533 3116.3049 3117.8672 3132.9751 3143.7299 3162.3992 3193.8443 3542.8842 3.8341 3.7176 4.4189 4.0595 4.0128 3.8946 1.0655 3.2204 2.2618 1.3998 2.9641 2.4056 3.3339 3.7230 3.0730 2.8169 3.6369 3.1850 3.0458 2.8052 2.5330 3.5222 1.2781 4.6537 1.6459 1.6800 3.7426 1.9025 2.3605 3.3933 1.2501 1.7038 1.4273 2.0337 1.3324 1.7466 1.3980 5.3422 1.5767 1.3136 2.4579 1.9331 1.6831 1.8687 2.5811 2.0163 2.1008 1.0554 1.1301 2.2657 2.1473 1.2743 1.3036 2.3823 1.5003 1.3354 1.5343 3.6714 1.2369 1.2867 1.2124 2.0928 1.0483 1.1152 1.2137 1.0725 1.0598 1.9359 1.7412 6.5414 5.8988 6.0569 4.9055 1.0665 1.0361 1.0372 1.0831 1.0950 1.0968 1.0988 1.1000 1.0627 1.1010 1.0855 1.0876 1.0909 1.0958 1.1014 1.1138 1.0771 0.0001 0.0013 0.0025 0.0091 0.0135 0.0306 0.0136 0.0683 0.0569 0.0382 0.0891 0.0928 0.1995 0.2556 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