Gaussian 09 GINC-KIMIK2026 CBGUSER 000295964 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.5868999999999 0 1 AuxInfo=1/0/N:10,6,5,14,13,12,11,7,16,9,8,15,1,4,3,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s4s8;s6;s8;s9;s11;s12s13;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s4;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1614.inp" -scrdir="/scratch/" chk=000295964.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 000295964 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 35 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 34.9688527 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 3 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 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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 7 8 15 9 15 28 6 7 17 18 10 19 20 21 22 9 11 12 23 24 25 13 26 14 27 14 29 30 16 31 32 1.7713 1.4634 1.3794 1.2173 1.4316 1.3947 1.0293 1.5333 1.5264 1.1089 1.1091 1.5262 1.1084 1.1083 1.1027 1.1027 1.4315 1.3916 1.3963 1.0965 1.0964 1.0964 1.404 1.0851 1.4032 1.0974 1.3914 1.0891 1.089 1.5239 1.1089 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 15 6 6 6 7 7 17 5 5 5 10 10 19 2 2 2 5 5 21 2 2 9 4 4 8 6 6 6 23 23 24 8 8 13 9 9 14 11 11 14 12 12 13 3 3 4 1 1 1 15 15 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 28 28 7 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 9 11 11 8 12 12 23 24 25 24 25 25 13 26 26 14 27 27 14 29 29 13 30 30 4 16 16 15 31 32 31 32 32 118.0264 124.9505 114.7212 120.1964 110.9669 110.5629 110.5562 109.7201 109.7136 105.1635 111.3742 110.0127 110.026 109.6234 109.6365 106.0261 102.5777 108.6197 108.2675 113.0003 113.0315 110.8414 113.0756 125.7221 121.2001 117.4381 123.993 118.5676 111.7267 111.7425 111.1593 107.3193 107.3155 107.3318 118.9641 121.4442 119.5916 120.0712 120.1075 119.821 120.5019 119.2388 120.2592 120.6951 119.0348 120.27 124.0951 120.692 115.1506 111.6167 109.1441 108.5522 111.0602 108.9941 107.3476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 15 15 28 28 9 9 28 28 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 11 11 2 2 9 9 4 4 8 8 8 8 26 26 9 9 27 27 11 11 29 29 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 7 7 7 8 8 9 9 9 9 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 5 21 22 9 11 8 12 8 12 3 16 3 16 10 19 20 10 19 20 10 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 4 12 4 12 13 26 13 26 14 27 14 27 14 29 14 29 13 30 13 30 12 30 12 30 1 31 32 1 31 32 176.8083 56.9651 -63.4706 -174.9279 5.6032 178.323 -2.1025 2.5111 -177.9144 2.6671 179.8047 178.2652 -4.5973 179.9163 58.1562 -58.2977 -58.0989 -179.859 63.6871 57.9444 -63.8157 179.7303 179.5618 -63.6883 63.2133 57.0867 173.8366 -59.2618 -57.976 58.7739 -174.3245 -60.0795 60.1807 -179.9338 61.9062 -177.8336 -57.948 177.9088 -61.831 58.0546 0.1648 -179.4335 179.6608 0.0625 179.4074 -0.4438 -0.0215 -179.8726 -179.6349 0.5197 -0.0649 -179.9102 -0.0172 -179.9977 179.8368 -0.1438 0.0279 -179.9398 179.8737 -0.094 0.0144 179.9817 179.9947 -0.038 -134.6077 103.3466 -14.7171 48.1487 -73.8969 168.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 167 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7721 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.44D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00326 0.00414 0.00419 0.00851 0.01230 0.01505 0.01722 0.01767 0.01867 0.01954 0.02004 0.02072 0.02090 0.02109 0.02125 0.02141 0.02161 0.03562 0.03621 0.03718 0.04822 0.04854 0.05338 0.05514 0.05563 0.05656 0.06649 0.06781 0.08164 0.08297 0.11092 0.12091 0.12168 0.13438 0.14168 0.15608 0.15975 0.16000 0.16000 0.16001 0.16009 0.16012 0.16034 0.16143 0.17791 0.21725 0.21908 0.22002 0.22382 0.22534 0.22724 0.23652 0.24495 0.25149 0.25299 0.26029 0.29068 0.29161 0.29707 0.30023 0.31502 0.32319 0.32667 0.32703 0.32740 0.32774 0.32785 0.33363 0.33381 0.34073 0.34083 0.34105 0.34208 0.34926 0.34952 0.35429 0.37032 0.39287 0.40414 0.41675 0.42751 0.44500 0.45099 0.45777 0.46222 0.47112 0.49432 0.51065 0.89236 RFO step: Lambda=-1.98514582D-07. 1 2 3 0.00120940 0.00000133 0.00000000 0.00000142 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.58784 2.78832 2.65706 2.40342 2.68555 2.59281 1.94544 2.92341 2.89083 2.09165 2.09170 2.91700 2.09598 2.09610 2.09708 2.09718 2.70225 2.66221 2.67179 2.09003 2.08989 2.08820 2.67584 2.06685 2.67320 2.06283 2.66581 2.06955 2.06894 2.89580 2.07834 2.07855 2.06776 2.22998 2.00140 2.05180 1.95166 1.91815 1.91798 1.90365 1.90376 1.86659 1.95994 1.91144 1.91108 1.91103 1.90989 1.85765 1.87399 1.90556 1.90539 1.94010 1.93990 1.89836 1.99156 2.18722 2.10440 2.01949 2.17716 2.08653 1.93790 1.93689 1.94318 1.87882 1.88205 1.88238 2.08412 2.10676 2.09231 2.08791 2.07554 2.11974 2.09873 2.08424 2.10022 2.10469 2.08187 2.09662 2.20502 2.02391 2.05426 2.02332 1.84902 1.84830 1.90932 1.91014 1.92133 -3.13529 1.04276 -1.03050 3.13720 -0.00393 -3.13731 0.00383 0.00057 -3.14148 -0.00326 3.13922 -3.14104 0.00143 -3.13669 1.01945 -1.01135 -1.01989 3.13625 1.10545 1.02967 -1.09738 -3.12817 3.14093 -1.05911 1.05811 1.01577 3.09891 -1.06705 -1.01722 1.06592 -3.10004 -1.04478 1.04420 3.14117 1.08250 -3.11171 -1.01474 3.11238 -1.08183 1.01514 -0.00012 -3.14129 3.14103 -0.00013 3.14097 -0.00076 -0.00013 3.14132 -3.14095 -0.00059 0.00018 3.14054 0.00035 3.14158 -3.14110 0.00012 0.00004 3.14127 -3.14028 0.00094 -0.00031 -3.14154 -3.14153 0.00043 3.13169 1.04314 -1.06326 -0.01070 -2.09924 2.07755 0.00006 -0.00004 0.00016 0.00009 -0.00003 0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00001 0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00006 0.00001 -0.00007 0.00000 0.00000 0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00047 -0.00010 0.00024 0.00023 -0.00007 0.00002 0.00004 0.00009 -0.00004 -0.00003 -0.00003 0.00008 -0.00002 -0.00002 0.00002 0.00002 -0.00006 -0.00005 0.00010 -0.00003 -0.00003 -0.00005 -0.00008 -0.00003 -0.00013 0.00003 0.00000 -0.00002 -0.00001 -0.00015 -0.00005 -0.00010 -0.00015 0.00009 -0.00002 -0.00009 -0.00015 -0.00006 -0.00006 0.00011 0.00006 0.00011 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00005 0.00005 0.00010 -0.00004 -0.00001 -0.00014 0.00000 -0.00005 0.00005 0.00017 -0.00014 -0.00003 -0.00005 -0.00005 -0.00003 0.00003 0.00006 0.00006 -0.00005 0.00000 0.00004 -0.00002 -0.00017 0.00019 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00012 0.00018 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0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00006 0.00007 0.00016 -0.00014 -0.00008 -0.00003 0.00002 -0.00027 0.00016 0.00011 -0.00008 0.00014 -0.00006 -0.00005 -0.00004 -0.00002 0.00005 0.00004 0.00003 -0.00003 0.00007 -0.00004 0.00001 -0.00013 0.00012 -0.00005 0.00007 -0.00001 0.00002 0.00007 -0.00009 -0.00028 0.00020 0.00009 -0.00006 -0.00007 -0.00009 -0.00004 0.00023 0.00003 0.00019 0.00015 0.00011 0.00069 0.00030 -0.00035 -0.00087 -0.00062 -0.00114 0.00046 0.00088 0.00073 0.00115 0.00017 0.00020 0.00013 0.00024 0.00026 0.00019 0.00019 0.00022 0.00015 0.00027 0.00047 0.00042 0.00031 0.00051 0.00046 0.00024 0.00044 0.00039 -0.00009 -0.00009 -0.00009 -0.00013 -0.00013 -0.00014 -0.00007 -0.00006 -0.00007 -0.00060 -0.00010 -0.00023 0.00026 0.00030 0.00022 -0.00011 -0.00019 0.00043 0.00036 -0.00012 -0.00018 -0.00019 0.00014 -0.00011 0.00022 -0.00018 -0.00009 -0.00012 -0.00003 0.00034 0.00025 0.00001 -0.00008 -0.00005 0.00011 -0.00004 -0.00043 -0.00027 -0.00042 0.00048 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-0.00012 -0.00011 -0.00018 -0.00021 -0.00020 -0.00004 -0.00008 -0.00006 -0.00078 -0.00014 -0.00057 0.00007 0.00022 0.00020 -0.00002 -0.00004 0.00073 0.00092 0.00002 0.00022 -0.00013 0.00012 -0.00011 0.00015 -0.00017 -0.00006 -0.00037 -0.00026 0.00023 0.00012 -0.00003 -0.00014 0.00340 0.00416 0.00303 0.00354 0.00430 0.00317 3.58832 2.78816 2.65753 2.40364 2.68543 2.59291 1.94546 2.92357 2.89082 2.09163 2.09168 2.91708 2.09596 2.09607 2.09711 2.09719 2.70198 2.66224 2.67199 2.09001 2.08986 2.08818 2.67577 2.06680 2.67307 2.06285 2.66587 2.06955 2.06894 2.89576 2.07831 2.07851 2.06767 2.23013 2.00137 2.05168 1.95150 1.91802 1.91790 1.90385 1.90382 1.86671 1.95987 1.91141 1.91110 1.91103 1.90985 1.85778 1.87411 1.90577 1.90534 1.93998 1.93986 1.89824 1.99129 2.18733 2.10457 2.01958 2.17717 2.08643 1.93780 1.93680 1.94313 1.87890 1.88215 1.88247 2.08404 2.10683 2.09232 2.08790 2.07524 2.12005 2.09871 2.08430 2.10018 2.10472 2.08197 2.09650 2.20462 2.02428 2.05428 2.02274 1.84858 1.84816 1.90959 1.91042 1.92197 -3.13580 1.04221 -1.03100 3.13840 -0.00296 -3.13859 0.00187 0.00007 3.14053 -0.00297 3.13934 -3.14156 0.00076 -3.13662 1.01959 -1.01136 -1.01976 3.13645 1.10551 1.02983 -1.09715 -3.12809 3.14142 -1.05836 1.05860 1.01639 3.09979 -1.06643 -1.01690 1.06651 -3.09971 -1.04487 1.04407 3.14105 1.08232 -3.11192 -1.01494 3.11234 -1.08191 1.01508 -0.00091 -3.14143 3.14046 -0.00006 3.14119 -0.00056 -0.00015 3.14128 -3.14022 0.00033 0.00020 3.14075 0.00022 -3.14148 -3.14121 0.00027 -0.00013 3.14121 -3.14066 0.00068 -0.00008 -3.14141 -3.14156 0.00029 3.13509 1.04730 -1.06023 -0.00715 -2.09494 2.08071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000025 0.007067 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.279349e-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 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 7 8 15 9 15 28 6 7 17 18 10 19 20 21 22 9 11 12 23 24 25 13 26 14 27 14 29 30 16 31 32 1.8986 1.4755 1.4061 1.2718 1.4211 1.3721 1.0295 1.547 1.5298 1.1069 1.1069 1.5436 1.1091 1.1092 1.1097 1.1098 1.43 1.4088 1.4139 1.106 1.1059 1.105 1.416 1.0937 1.4146 1.0916 1.4107 1.0952 1.0948 1.5324 1.0998 1.0999 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 15 6 6 6 7 7 17 5 5 5 10 10 19 2 2 2 5 5 21 2 2 9 4 4 8 6 6 6 23 23 24 8 8 13 9 9 14 11 11 14 12 12 13 3 3 4 1 1 1 15 15 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 28 28 7 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 9 11 11 8 12 12 23 24 25 24 25 25 13 26 26 14 27 27 14 29 29 13 30 30 4 16 16 15 31 32 31 32 32 118.4741 127.7686 114.6715 117.5596 111.8216 109.9019 109.8924 109.071 109.0773 106.9476 112.2961 109.5173 109.497 109.4938 109.4286 106.4356 107.3717 109.1803 109.1709 111.1595 111.1482 108.768 114.1082 125.3183 120.5735 115.7082 124.7423 119.5495 111.0337 110.9757 111.3357 107.6485 107.8338 107.8524 119.411 120.7083 119.8807 119.6282 118.9195 121.4523 120.2481 119.418 120.3339 120.5898 119.2825 120.1278 126.3384 115.9613 117.7003 115.9277 105.9408 105.9 109.3958 109.4432 110.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 15 15 28 28 9 9 28 28 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 11 11 2 2 9 9 4 4 8 8 8 8 26 26 9 9 27 27 11 11 29 29 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 7 7 7 8 8 9 9 9 9 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 5 21 22 9 11 8 12 8 12 3 16 3 16 10 19 20 10 19 20 10 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 4 12 4 12 13 26 13 26 14 27 14 27 14 29 14 29 13 30 13 30 12 30 12 30 1 31 32 1 31 -179.6391 59.7459 -59.043 179.7486 -0.225 -179.7546 0.2195 0.0326 180.0067 -0.1866 179.8639 -179.9685 0.082 -179.7192 58.4101 -57.9458 -58.4355 179.6938 63.3378 58.9957 -62.875 -179.2309 179.9623 -60.6827 60.6254 58.1993 177.5542 -61.1377 -58.2823 61.0726 -177.6192 -59.8613 59.828 179.9756 62.0228 -178.2879 -58.1403 178.3263 -61.9844 58.1632 -0.007 -179.9826 179.9679 -0.0076 179.9643 -0.0435 -0.0077 179.9845 -179.9629 -0.0337 0.0102 179.9394 0.0203 -180.0008 -179.9719 0.007 0.0023 179.9814 -179.925 0.0541 -0.0178 -179.9967 -179.9965 0.0246 179.4324 59.7677 -60.9201 -0.6129 -120.2776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:10,6,5,14,13,12,11,7,16,9,8,15,1,4,3,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s4s8;s6;s8;s9;s11;s12s13;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s4;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605637 0.000000 3.749112 4.877302 0.000000 3.033093 2.631824 2.308693 0.000000 5.438032 2.333320 6.894212 4.588447 0.000000 6.826712 3.729574 8.417455 6.111120 1.533279 0.000000 5.731868 1.463390 6.334756 4.088559 1.526436 2.521094 0.000000 5.083970 1.379444 4.316755 2.446903 3.646612 4.926957 2.437505 0.000000 4.376297 2.345178 2.902313 1.431640 4.649823 6.070911 3.701225 1.431468 0.000000 7.056576 4.858799 9.205931 6.937883 2.527076 1.526237 3.879480 6.167145 7.156145 0.000000 6.437554 2.466002 5.295279 3.736834 4.359621 5.356196 2.886543 1.391639 2.459609 6.763593 0.000000 5.335946 3.632543 2.810647 2.496880 5.962345 7.324376 4.863395 2.431104 1.396280 8.484460 2.820300 0.000000 7.107008 3.713671 5.219734 4.242769 5.746631 6.756751 4.288079 2.408392 2.813099 8.166008 1.404028 2.428594 0.000000 6.640059 4.157933 4.159195 3.764964 6.416200 7.612339 5.092435 2.784228 2.425270 8.922198 2.427003 1.403173 1.391382 0.000000 2.729225 4.018463 1.217251 1.394657 5.850567 7.382088 5.468170 3.765281 2.506451 8.081088 4.958022 3.011576 5.208960 4.412129 0.000000 1.771350 4.765776 2.386936 2.464490 6.128226 7.626485 6.118618 4.891637 3.835428 8.048368 6.201260 4.521284 6.625587 5.915532 1.523866 0.000000 5.210292 2.536651 6.703444 4.439064 1.108914 2.185183 2.168412 3.870807 4.693753 2.771981 4.734813 6.039901 6.076415 6.621240 5.616202 5.752846 0.000000 4.714660 2.544314 6.608582 4.369516 1.109106 2.185244 2.168472 3.846174 4.636136 2.770739 4.727412 5.977365 6.052161 6.573510 5.521616 5.663041 1.761599 0.000000 7.248419 4.062214 8.770841 6.497876 2.177758 1.108372 2.756006 5.114246 6.323140 2.166590 5.371481 7.498918 6.731396 7.668309 7.789917 8.131401 3.102381 2.551067 0.000000 7.581424 4.058300 8.843364 6.545549 2.177880 1.108307 2.757317 5.134124 6.366660 2.166711 5.379722 7.550240 6.755041 7.710938 7.857879 8.194397 2.550375 3.102554 1.770623 0.000000 6.150943 2.094763 6.689728 4.547166 2.204874 2.841088 1.102741 2.693876 3.993700 4.250637 2.826955 5.012079 4.158334 5.072593 5.906439 6.648966 3.108521 2.541113 2.623087 3.180010 0.000000 6.556370 2.090269 6.792937 4.622574 2.205259 2.837751 1.102745 2.734621 4.068171 4.249474 2.841608 5.093896 4.196695 5.139848 6.004397 6.734817 2.544624 3.109191 3.172696 2.620594 1.815867 0.000000 6.574233 5.013616 9.055498 6.854520 2.798252 2.184203 4.212002 6.337165 7.203045 1.096508 7.049593 8.550460 8.428798 9.086862 7.907486 7.761074 3.132577 2.587069 2.536941 3.092488 4.467262 4.812871 0.000000 6.940177 5.011498 9.126924 6.900912 2.799236 2.184313 4.213611 6.354175 7.242338 1.096393 7.056659 8.596514 8.448469 9.123753 7.975639 7.828304 2.589646 3.132020 3.092439 2.536792 4.815197 4.469715 1.766406 0.000000 8.128918 5.808794 10.271807 7.991830 3.486859 2.177022 4.691309 7.067858 8.135015 1.096366 7.531973 9.433545 8.931240 9.780534 9.158855 9.144066 3.783726 3.782253 2.503159 2.504002 4.943275 4.941211 1.766341 1.766434 0.000000 7.131912 2.769930 6.331801 4.611608 4.126849 4.846592 2.602156 2.165568 3.450985 6.333198 1.085121 3.905305 2.157191 3.404669 5.906488 7.055221 4.627089 4.648691 4.765374 4.746171 2.391900 2.347244 6.720774 6.707821 6.984741 0.000000 5.280109 4.509876 2.102002 2.757474 6.812606 8.233618 5.830278 3.434053 2.165938 9.310082 3.917660 1.097440 3.418707 2.169062 2.723372 4.226264 6.811380 6.735772 8.444209 8.505926 6.012069 6.104835 9.312000 9.369055 10.297242 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2.808569 4.819959 6.198784 6.180529 6.760240 5.690906 5.816284 1.778925 0.000000 7.010967 4.126648 8.963610 6.619147 2.184015 1.109144 2.781272 5.182485 6.434865 2.180735 5.384126 7.615764 6.754933 7.745287 7.883366 8.230236 3.100979 2.539151 0.000000 7.007454 4.123650 8.956341 6.614603 2.183798 1.109207 2.777300 5.175651 6.427888 2.179938 5.374878 7.606753 6.743961 7.734561 7.877912 8.226878 2.542092 3.100756 1.776716 0.000000 5.984779 2.117679 6.854197 4.604077 2.190257 2.820462 1.109728 2.761016 4.084501 4.255406 2.874967 5.128361 4.231001 5.179416 5.948389 6.674160 3.095457 2.524240 2.595906 3.148833 0.000000 5.979059 2.117596 6.847092 4.600249 2.190152 2.819853 1.109777 2.755931 4.078774 4.251962 2.868056 5.120890 4.222630 5.170882 5.942911 6.670003 2.524417 3.095499 3.154025 2.590911 1.804321 0.000000 6.366805 5.143642 9.361363 7.114892 2.831757 2.198062 4.252163 6.489758 7.431629 1.105998 7.143112 8.789877 8.548358 9.276076 8.134859 7.998869 3.164795 2.621760 2.546667 3.106855 4.474546 4.817127 0.000000 6.362698 5.139849 9.353294 7.109518 2.830574 2.197270 4.248068 6.482711 7.424125 1.105922 7.134345 8.780481 8.537825 9.265343 8.128583 7.994810 2.615837 3.170599 3.106821 2.544558 4.816539 4.465324 1.785485 0.000000 7.768192 5.934817 10.523848 8.201393 3.531101 2.201141 4.742853 7.188475 8.311747 1.105027 7.585721 9.608230 8.990501 9.901382 9.330115 9.336441 3.820571 3.823834 2.525745 2.524913 4.945964 4.942659 1.786870 1.787020 0.000000 6.929247 2.787869 6.447771 4.593932 4.142505 4.823950 2.621828 2.180507 3.460742 6.340048 1.093728 3.937564 2.178166 3.439866 5.896394 7.044379 4.664012 4.666747 4.712506 4.703566 2.382003 2.376851 6.734615 6.726517 6.970276 0.000000 5.583708 4.543615 2.240917 2.759794 6.949860 8.353911 5.877458 3.441507 2.164085 9.504708 3.935355 1.091605 3.450319 2.191841 2.790247 4.300394 6.948248 6.955840 8.560916 8.551867 6.118928 6.111219 9.560039 9.550432 10.475630 5.029077 0.000000 2.439462 2.117189 3.243918 1.029481 3.866147 5.411294 3.501695 2.496230 2.073845 6.215859 3.903554 3.384693 4.724133 4.518229 2.061409 2.598917 3.673700 3.676499 5.855226 5.852995 4.118228 4.116698 6.147567 6.144454 7.282735 4.588983 3.765374 0.000000 8.229879 4.665424 6.395484 5.344068 6.528422 7.318785 5.001836 3.428901 3.926641 8.825539 2.174349 3.446797 1.095160 2.179428 6.334287 7.768158 6.936493 6.942474 7.180000 7.168124 4.760975 4.752591 9.179640 9.168403 9.468844 2.498810 4.359062 5.795215 0.000000 7.708581 5.314133 4.760698 4.675404 7.632682 8.768806 6.236191 3.913282 3.433234 10.151928 3.443430 2.171357 2.176954 1.094835 5.165840 6.698179 7.839470 7.847181 8.783471 8.771860 6.210810 6.201742 10.363215 10.351552 10.969795 4.344087 2.519799 5.495786 2.513315 0.000000 2.441567 5.426476 2.685750 3.201737 6.858302 8.366776 6.768229 5.546620 4.497204 8.829254 6.851745 5.107123 7.256200 6.501518 2.162682 1.099813 6.332222 6.585283 8.971253 8.788374 7.468263 7.243917 8.663006 8.472010 9.928822 7.704497 4.711934 3.357694 8.336462 7.142233 0.000000 2.441054 5.416293 2.694237 3.194916 6.848791 8.358064 6.758718 5.539640 4.492613 8.822323 6.846194 5.106677 7.253586 6.501273 2.163371 1.099921 6.571065 6.327211 8.781892 8.959908 7.237952 7.456078 8.468838 8.653684 9.922168 7.697711 4.714740 3.346772 8.334246 7.144084 1.802841 0.000000 0.4486923 0.2978127 0.1800327 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= 193 193 193 193 193 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 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= 8778 NPrTT= 43748 LenC2= 7704 LenP2D= 24534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.83802656118 -1130.73754055581 0.100486005369 -1131.02943678264 -0.291896226834 -1131.08323891453 -0.053802131889 -1131.17322981731 -0.089990902772 -1131.17846826312 -0.005238445811 -1131.17918344440 -0.000715181286 -1131.17931223478 -0.000128790373 -1131.17932018072 -0.000007945946 -1131.17929896602 0.000021214699 -1131.17929896904 -0.000000003017 -1131.17929915496 -0.000000185922 -1131.17929929817 -0.000000143204 -1131.17929933301 -0.000000034844 -1131.17929933429 -0.000000001283 -1131.17929933435 -0.000000000055 -1131.17929933437 -0.000000000027 -1131.17929933 17 1.127264037331e+03 -4.994710434878e+03 1.567836317119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67821662e+00 3.42943983e-01 2.60704310e-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 17 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 -0.032685240 -0.020513218 -0.025973146 -0.002918978 -0.006316237 0.000609235 0.068506675 0.018337348 0.000019498 -0.001500435 0.006891023 -0.001978162 -0.004580819 0.003416698 -0.001248348 -0.001847218 0.001358167 -0.000473134 0.004727887 -0.015440740 0.004624117 0.013434448 -0.011215764 0.003309474 -0.005762487 -0.009299892 0.002546524 -0.006647721 -0.001070214 -0.000598136 -0.002694311 0.004660844 -0.001216796 0.019558525 -0.002132952 0.000959691 -0.003233935 0.012038964 -0.002331827 0.008553481 0.002674508 -0.000288885 -0.061703230 -0.011719737 0.003677276 0.030960422 0.001063464 0.027371710 -0.000461034 0.003420782 0.000258608 -0.000214847 0.003203959 -0.001508557 0.000592026 -0.000077798 -0.000626024 0.000388598 0.000204668 0.000753166 -0.003606440 0.002412744 -0.002707317 -0.004758473 0.003178480 0.000623874 0.002345988 -0.003852983 -0.004406710 0.001265058 -0.001818265 0.006017271 -0.006092464 0.000953328 -0.000816685 -0.005474131 0.001907017 -0.000586127 -0.005746293 0.001414861 -0.000289027 0.003466493 0.000448610 -0.000829113 -0.000176229 0.004304525 -0.000764763 0.003301157 0.002204358 -0.000280165 -0.000764472 0.001704305 -0.003359645 -0.006232000 0.007659144 -0.000487877 0.068506675 0.012444747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1131.19622810271 -1131.19650084962 -0.000272746905 -1131.19650174923 -0.000000899616 -1131.19657098701 -0.000069237773 -1131.19656727731 0.000003709695 -1131.19657163291 -0.000004355597 -1131.19657163423 -0.000000001318 -1131.19657173313 -0.000000098902 -1131.19657173714 -0.000000004012 -1131.19657173719 -0.000000000048 -1131.19657173723 -0.000000000046 -1131.19657173726 -0.000000000025 -1131.19657174 12 1.126558123861e+03 -4.972935902776e+03 1.557332115212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703522 -18.803574 -18.749574 -14.046967 -10.019059 -9.971938 -9.970601 -9.964119 -9.956172 -9.912502 -9.909336 -9.906262 -9.905313 -9.904084 -9.903582 -9.890520 -9.182142 -7.007699 -6.994769 -6.993800 -0.980076 -0.961353 -0.870514 -0.784993 -0.771191 -0.735859 -0.694031 -0.684207 -0.658453 -0.646074 -0.597262 -0.580270 -0.544900 -0.534439 -0.519149 -0.499450 -0.473491 -0.448245 -0.441445 -0.437184 -0.417672 -0.412434 -0.401945 -0.393878 -0.383786 -0.378232 -0.373942 -0.362099 -0.356145 -0.342552 -0.339110 -0.323741 -0.321959 -0.311278 -0.302354 -0.293824 -0.291594 -0.281512 -0.279097 -0.276305 -0.262338 -0.216802 -0.216699 -0.190357 -0.058389 -0.042698 -0.031104 -0.005160 0.032959 0.072080 0.076562 0.084884 0.101198 0.109031 0.111881 0.120668 0.126618 0.136946 0.138543 0.140094 0.143911 0.162473 0.165383 0.169808 0.173405 0.174668 0.176445 0.179742 0.189554 0.194576 0.201804 0.227469 0.227875 0.242245 0.247225 0.252370 0.253304 0.258159 0.271628 0.277331 0.279750 0.283008 0.286133 0.297404 0.299965 0.300196 0.316810 0.323600 0.333665 0.350666 0.353544 0.362726 0.370111 0.373670 0.382021 0.390101 0.395825 0.402881 0.409135 0.418525 0.420199 0.432691 0.442785 0.460066 0.462822 0.480589 0.481144 0.508087 0.527468 0.535131 0.560477 0.578703 0.593573 0.605269 0.614918 0.622675 0.656147 0.661690 0.679118 0.693017 0.714900 0.743190 0.767040 0.795096 0.816837 0.838043 0.850240 0.856874 0.873294 0.892139 0.911326 0.921540 0.949985 0.952956 0.965418 0.987529 1.005004 1.011715 1.014083 1.032270 1.068089 1.073016 1.088294 1.101616 1.105647 1.109709 1.123146 1.154354 1.175328 1.186265 1.231772 1.241677 1.248156 1.321969 1.333413 1.426895 1.434720 1.511526 1.672390 1.801033 5.885502 5.908403 5.925755 8.693150 22.282590 22.395899 22.480604 22.541892 22.565704 22.570142 22.585208 22.630619 22.655330 22.664430 22.682861 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97421 1.01177 1.08394 0.92648 1.78336 1.80062 1.80328 0.22918 0.22790 0.22783 0.67256 0.89061 0.92422 0.60002 0.96456 0.99137 1.13229 0.85942 0.93695 0.91361 0.96805 1.16182 1.31050 0.17622 0.38736 0.47231 1.13254 0.85917 0.97460 0.86663 1.04393 1.27418 1.05271 0.23426 0.42450 0.39357 1.15911 0.83113 0.82529 0.73077 1.02179 0.97693 1.13186 0.14637 0.15088 0.45342 1.17428 0.81420 0.72494 0.62235 0.85956 0.87467 0.93338 0.05617 0.11681 0.21014 1.17430 0.81432 0.72386 0.60800 0.84923 0.88374 0.91905 0.06407 0.12755 0.17670 1.17443 0.81412 0.74681 0.62496 0.70365 0.91303 0.96003 0.02022 0.13367 0.18737 1.17439 0.81391 0.77011 0.31118 0.81356 0.89403 0.84082 -0.06305 0.02936 0.20048 1.17432 0.81402 0.75923 0.33807 0.94383 0.80766 0.84183 -0.08775 -0.07412 0.20471 1.17426 0.81437 0.72497 0.68660 0.89796 0.88368 0.91998 0.18879 0.16739 0.22765 1.17431 0.81415 0.74706 0.52404 0.94096 0.89467 0.80638 0.11708 0.02616 0.27818 1.17436 0.81407 0.75295 0.54599 0.94010 0.91650 0.76660 0.15463 0.02636 0.23184 1.17440 0.81414 0.75256 0.53924 0.90562 0.93280 0.76729 -0.02296 0.14242 0.24226 1.17439 0.81415 0.75198 0.53925 0.92836 0.91188 0.77227 0.07632 0.02672 0.24253 1.17451 0.81421 0.79124 0.22535 0.84966 0.88878 0.75395 0.06850 0.03502 0.15731 1.17448 0.81398 0.73557 0.83674 0.70399 0.90052 0.98904 0.08942 0.16434 0.26292 0.51120 0.27593 0.51122 0.27576 0.51362 0.29146 0.51360 0.29186 0.51417 0.27784 0.51413 0.27801 0.51046 0.27593 0.51049 0.27591 0.51101 0.26990 0.51629 0.23495 0.50607 0.18785 0.47414 0.16102 0.51573 0.25817 0.51530 0.25589 0.50459 0.20072 0.50462 0.20082 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 Cl 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 -0.079757 -0.318528 -0.256096 -0.427566 -0.386499 -0.340822 -0.278297 0.215204 0.278203 -0.685651 -0.322981 -0.323394 -0.247767 -0.237843 0.241479 -0.671010 0.212868 0.213025 0.194913 0.194541 0.207990 0.207860 0.213615 0.213600 0.219086 0.248752 0.306078 0.364838 0.226100 0.228807 0.294692 0.294559 0.00000 -1.55657523e+00 5.23403161e-01 -2.17018562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9564 1.3304 -0.5516 4.2104 -102.7509 -96.6233 -104.3575 -2.9256 0.4207 -1.4232 -1.5070 4.6206 -3.1136 -2.9256 0.4207 -1.4232 -48.6064 115.9724 -23.1753 37.8828 46.6099 -17.7412 5.8429 19.0630 -15.1729 -3.0034 -4774.3082 -2838.2792 -246.3878 68.8585 -201.8678 -100.0254 212.6212 -160.0152 232.8501 -1172.0865 -818.7607 -535.1581 76.4386 -43.8118 -35.2750 0 -1131.1965717 4.972E-9 5.264E-5 -1.1204463,3.4353293,-2.314883,-2.175085,0.3127443,-1.0580837 C01 [X(C12H16Cl1N1O2)] -1.5565752 0.5234032 -0.2170186 @ -0.000060576 0.000003224 -0.000006726 -0.000146756 -0.000110188 0.000025799 0.000078621 0.000075516 -0.000036944 0.000005785 0.000103287 0.000006973 0.000054358 -0.000027309 0.000011249 -0.000027019 0.000043210 -0.000004957 0.000058484 -0.000026152 -0.000019649 0.000214598 0.000127683 -0.000001319 -0.000142291 -0.000098127 -0.000060013 -0.000024334 -0.000035819 0.000010638 -0.000011778 0.000023964 0.000006333 0.000056714 0.000132482 0.000005176 -0.000036499 -0.000003690 -0.000026359 0.000010730 -0.000065756 0.000022495 -0.000101354 -0.000134616 0.000071141 0.000161752 -0.000002782 -0.000019423 -0.000018852 0.000000525 0.000001013 -0.000006509 0.000003036 0.000001068 0.000003620 -0.000011048 0.000003759 -0.000000204 -0.000010576 0.000004548 -0.000022809 0.000007966 0.000001223 0.000004074 0.000000586 0.000003517 0.000005756 0.000009991 0.000006342 0.000007875 0.000008465 -0.000001128 0.000005878 0.000003909 0.000005977 0.000015047 -0.000001255 0.000001549 -0.000011825 -0.000030692 -0.000012836 -0.000002998 -0.000003142 0.000014159 0.000004722 0.000002614 0.000002237 -0.000010147 0.000012151 -0.000003579 -0.000038479 0.000015138 0.000006609 -0.000025583 -0.000012596 -0.000018871 225.5868999999999 AuxInfo=1/0/N:10,6,5,14,13,12,11,7,16,9,8,15,1,4,3,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s4s8;s6;s8;s9;s11;s12s13;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s4;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000295964 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:10,6,5,14,13,12,11,7,16,9,8,15,1,4,3,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s4s8;s6;s8;s9;s11;s12s13;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s4;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2274.inp" -scrdir="/scratch/" chk=000295964-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 000295964 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 35 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 34.9688527 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 3 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 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| 0.000274 0.000085 0.046936 0.014539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.452381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.8490674125 200 460 200 64 64 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 0 225.5868999999999 AuxInfo=1/0/N:10,6,5,14,13,12,11,7,16,9,8,15,1,4,3,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s4s8;s6;s8;s9;s11;s12s13;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s4;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224733 0.000000 4.080476 4.945468 0.000000 3.040551 2.620759 2.359690 0.000000 4.976423 2.421809 7.068297 4.717917 0.000000 6.408755 3.816967 8.599624 6.243154 1.547003 0.000000 5.295512 1.475515 6.420173 4.093606 1.529760 2.548089 0.000000 4.917354 1.406054 4.399038 2.414020 3.747218 5.011012 2.476362 0.000000 4.406368 2.379982 2.997723 1.421133 4.787595 6.193680 3.745302 1.429968 0.000000 6.666905 4.988229 9.459664 7.154351 2.566693 1.543611 3.925551 6.299963 7.346420 0.000000 6.325690 2.500392 5.413702 3.721721 4.427534 5.390358 2.927690 1.408783 2.465525 6.838196 0.000000 5.538294 3.689912 2.950591 2.511716 6.111201 7.449998 4.930157 2.457226 1.413853 8.677833 2.843864 0.000000 7.152360 3.765236 5.375633 4.249270 5.833560 6.799292 4.342358 2.439041 2.831482 8.253835 1.415996 2.454007 0.000000 6.817848 4.219809 4.319476 3.780473 6.542218 7.701708 5.161200 2.818449 2.444909 9.068846 2.451034 1.414599 1.410686 0.000000 2.914982 3.972665 1.271837 1.372053 5.926644 7.470585 5.436441 3.733076 2.508114 8.253611 4.957615 3.068190 5.252163 4.476451 0.000000 1.898603 4.716102 2.381629 2.487059 6.193069 7.720227 6.074409 4.869152 3.857713 8.232954 6.206650 4.589006 6.675562 5.988982 1.532393 0.000000 4.501083 2.638717 6.860543 4.577525 1.106857 2.187265 2.161430 3.978053 4.836526 2.804282 4.815504 6.191871 6.174435 6.753154 5.684144 5.810423 0.000000 4.509694 2.639511 6.868619 4.582376 1.106880 2.187160 2.161530 3.982190 4.842163 2.808570 4.819959 6.198784 6.180528 6.760241 5.690906 5.816284 1.778926 0.000000 7.010967 4.126647 8.963610 6.619147 2.184014 1.109144 2.781272 5.182485 6.434865 2.180735 5.384126 7.615764 6.754933 7.745287 7.883366 8.230237 3.100979 2.539151 0.000000 7.007453 4.123650 8.956341 6.614604 2.183798 1.109207 2.777300 5.175651 6.427887 2.179938 5.374878 7.606754 6.743962 7.734561 7.877912 8.226879 2.542092 3.100756 1.776717 0.000000 5.984779 2.117679 6.854197 4.604077 2.190256 2.820463 1.109728 2.761016 4.084501 4.255406 2.874966 5.128361 4.231001 5.179417 5.948389 6.674160 3.095457 2.524240 2.595906 3.148834 0.000000 5.979060 2.117595 6.847092 4.600250 2.190152 2.819853 1.109777 2.755931 4.078774 4.251962 2.868056 5.120890 4.222630 5.170882 5.942911 6.670003 2.524417 3.095500 3.154026 2.590911 1.804322 0.000000 6.366805 5.143642 9.361363 7.114893 2.831757 2.198062 4.252164 6.489758 7.431629 1.105998 7.143112 8.789878 8.548359 9.276077 8.134859 7.998870 3.164796 2.621761 2.546668 3.106855 4.474546 4.817128 0.000000 6.362698 5.139848 9.353294 7.109519 2.830574 2.197270 4.248068 6.482710 7.424125 1.105922 7.134344 8.780481 8.537825 9.265343 8.128583 7.994810 2.615837 3.170599 3.106821 2.544557 4.816539 4.465324 1.785485 0.000000 7.768192 5.934816 10.523848 8.201393 3.531101 2.201140 4.742853 7.188475 8.311746 1.105027 7.585720 9.608229 8.990500 9.901382 9.330114 9.336442 3.820571 3.823834 2.525745 2.524912 4.945964 4.942659 1.786870 1.787021 0.000000 6.929247 2.787869 6.447771 4.593933 4.142504 4.823950 2.621828 2.180507 3.460743 6.340048 1.093728 3.937564 2.178166 3.439867 5.896395 7.044380 4.664012 4.666747 4.712506 4.703566 2.382003 2.376851 6.734616 6.726517 6.970276 0.000000 5.583708 4.543615 2.240917 2.759793 6.949860 8.353911 5.877458 3.441507 2.164085 9.504708 3.935354 1.091604 3.450318 2.191840 2.790247 4.300394 6.948248 6.955839 8.560915 8.551866 6.118927 6.111219 9.560039 9.550432 10.475629 5.029077 0.000000 2.439462 2.117189 3.243918 1.029481 3.866148 5.411295 3.501695 2.496230 2.073845 6.215860 3.903554 3.384693 4.724133 4.518230 2.061409 2.598918 3.673700 3.676499 5.855226 5.852995 4.118228 4.116698 6.147567 6.144453 7.282735 4.588984 3.765374 0.000000 8.229880 4.665424 6.395484 5.344069 6.528422 7.318785 5.001836 3.428901 3.926642 8.825539 2.174350 3.446798 1.095160 2.179428 6.334287 7.768158 6.936492 6.942473 7.179999 7.168124 4.760974 4.752590 9.179640 9.168402 9.468843 2.498809 4.359062 5.795215 0.000000 7.708582 5.314133 4.760698 4.675405 7.632682 8.768807 6.236191 3.913283 3.433234 10.151929 3.443431 2.171357 2.176954 1.094834 5.165841 6.698179 7.839469 7.847181 8.783471 8.771860 6.210810 6.201742 10.363216 10.351552 10.969795 4.344087 2.519798 5.495786 2.513315 0.000000 2.441568 5.426477 2.685751 3.201737 6.858303 8.366777 6.768230 5.546620 4.497204 8.829254 6.851746 5.107124 7.256200 6.501519 2.162683 1.099813 6.332222 6.585283 8.971254 8.788375 7.468263 7.243917 8.663007 8.472010 9.928823 7.704498 4.711935 3.357695 8.336462 7.142233 0.000000 2.441054 5.416293 2.694238 3.194915 6.848791 8.358063 6.758718 5.539640 4.492612 8.822323 6.846194 5.106677 7.253585 6.501273 2.163371 1.099921 6.571065 6.327210 8.781892 8.959907 7.237951 7.456078 8.468838 8.653683 9.922168 7.697711 4.714740 3.346772 8.334246 7.144084 1.802841 0.000000 C12H16ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:10,6,5,14,13,12,11,7,16,9,8,15,1,4,3,2/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:32ClOO1NCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s4s8;s6;s8;s9;s11;s12s13;s3s4;s1s15;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s4;s13;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486923 0.2978127 0.1800326 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= 8778 NPrTT= 43748 LenC2= 7704 LenP2D= 24534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1130.86368583117 -1130.50899835706 0.354687474107 -1130.99063507243 -0.481636715365 -1131.13390411563 -0.143269043203 -1131.17753534175 -0.043631226124 -1131.19538412315 -0.017848781394 -1131.19656455804 -0.001180434891 -1131.19670288964 -0.000138331601 -1131.19672742235 -0.000024532709 -1131.19673189556 -0.000004473208 -1131.19659596786 0.000135927698 -1131.19659577630 0.000000191554 -1131.19659613523 -0.000000358921 -1131.19659639774 -0.000000262511 -1131.19659644278 -0.000000045045 -1131.19659644424 -0.000000001455 -1131.19659644437 -0.000000000131 -1131.19659644439 -0.000000000022 -1131.19659644 18 1.126558067835e+03 -4.972935563485e+03 1.557331831793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 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= 8.79D-15 1.01D-09 XBig12= 3.58D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.85D+02 2.39D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 9.61D-01 1.53D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 8.54D-04 5.63D-03. 64 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 2.46D-07 4.59D-05. 11 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 3.00D-11 7.11D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 4.43D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.070 -5.845 195.231 0.127 -0.132 82.353 362.316 -4.066 338.158 0.492 -0.407 130.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1726.300S 2018-04-18T01:12:51.000+02:00 -100.70353 -18.80358 -18.74958 -14.04696 -10.01907 -9.97195 -9.97061 -9.96412 -9.95617 -9.91251 -9.90934 -9.90626 -9.90531 -9.90408 -9.90359 -9.89051 -9.18215 -7.00771 -6.99478 -6.99381 -0.98008 -0.96136 -0.87051 -0.78500 -0.77119 -0.73586 -0.69403 -0.68421 -0.65845 -0.64608 -0.59726 -0.58027 -0.54490 -0.53444 -0.51915 -0.49945 -0.47349 -0.44824 -0.44145 -0.43719 -0.41767 -0.41244 -0.40194 -0.39388 -0.38378 -0.37823 -0.37394 -0.36210 -0.35615 -0.34255 -0.33911 -0.32374 -0.32196 -0.31128 -0.30235 -0.29382 -0.29160 -0.28151 -0.27910 -0.27631 -0.26234 -0.21681 -0.21671 -0.19037 -0.05839 -0.04270 -0.03111 -0.00517 0.03295 0.07208 0.07656 0.08488 0.10119 0.10903 0.11187 0.12067 0.12662 0.13694 0.13854 0.14010 0.14391 0.16247 0.16538 0.16981 0.17338 0.17467 0.17642 0.17974 0.18955 0.19455 0.20180 0.22747 0.22787 0.24222 0.24720 0.25238 0.25328 0.25813 0.27163 0.27734 0.27976 0.28300 0.28613 0.29740 0.29997 0.30017 0.31679 0.32360 0.33367 0.35070 0.35355 0.36272 0.37006 0.37363 0.38203 0.39016 0.39584 0.40287 0.40913 0.41850 0.42021 0.43271 0.44278 0.46005 0.46281 0.48059 0.48115 0.50808 0.52746 0.53519 0.56044 0.57865 0.59358 0.60526 0.61490 0.62269 0.65617 0.66168 0.67912 0.69299 0.71492 0.74318 0.76702 0.79513 0.81679 0.83804 0.85022 0.85687 0.87326 0.89214 0.91131 0.92154 0.94997 0.95296 0.96542 0.98752 1.00492 1.01171 1.01408 1.03223 1.06806 1.07302 1.08830 1.10157 1.10559 1.10971 1.12315 1.15436 1.17532 1.18632 1.23176 1.24168 1.24812 1.32197 1.33338 1.42690 1.43472 1.51156 1.67237 1.80099 5.88550 5.90841 5.92574 8.69314 22.28259 22.39589 22.48061 22.54189 22.56571 22.57014 22.58521 22.63063 22.65533 22.66443 22.68286 22.77496 31.49599 41.53567 41.55660 217.57200 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 Cl 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 -0.079772 -0.318481 -0.255997 -0.427548 -0.386506 -0.340746 -0.278290 0.215112 0.278317 -0.685660 -0.322955 -0.323274 -0.247806 -0.237835 0.241157 -0.671019 0.212868 0.213004 0.194888 0.194512 0.207988 0.207870 0.213605 0.213592 0.219084 0.248760 0.306082 0.364832 0.226132 0.228809 0.294705 0.294571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N C C C C C C C C C C C C -0.079772 -0.318481 -0.255997 -0.062716 0.039366 0.048655 0.137568 0.215112 0.278317 -0.039380 -0.074195 -0.017192 -0.021674 -0.009026 0.241157 -0.081743 0.00000 1.58372051e+00 4.84922475e-01 6.28464901e-03 1.98069856e+02 -5.84452262e+00 1.95230861e+02 1.27103707e-01 -1.31517998e-01 8.23531277e+01 -5.7004 -4.2152 0.0017 0.0018 0.0019 2.8428 23.8429 40.1678 40.4731 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 23.8253 40.1455 40.4299 45.7510 81.1619 89.7177 99.0184 105.1008 138.6380 167.8313 202.9283 206.4178 229.6181 242.1757 306.3432 324.4145 384.6705 397.0626 456.3680 462.2195 518.6672 539.2137 581.8170 588.7668 649.5791 681.4884 733.8856 742.4992 755.2750 785.7137 806.3750 812.5318 846.7466 857.4315 903.8776 904.0624 938.5771 943.5691 944.4567 974.7907 984.8691 1041.5360 1041.6748 1081.4069 1107.2267 1123.8051 1147.3382 1150.5046 1173.7488 1197.7376 1214.1058 1219.7107 1254.9732 1256.6478 1274.8959 1279.8835 1286.6283 1304.6852 1347.0748 1377.4035 1391.1240 1397.6408 1418.7898 1443.6971 1469.2645 1471.6843 1477.1438 1477.3587 1486.0822 1493.5793 1529.0399 1597.1853 1609.5129 1610.2172 2952.6598 2967.7071 2977.2628 2995.2307 3009.8739 3012.9507 3060.6166 3068.0961 3076.1680 3078.5442 3136.8584 3149.3802 3154.7900 3169.4712 3193.0567 3434.1131 6.0891 4.0968 5.0940 1.7484 3.4413 3.7337 6.5405 3.0510 2.0065 6.6101 4.0685 5.1657 1.1177 6.6007 4.3176 5.4732 8.6676 3.6448 3.2417 5.3045 5.3626 3.4659 3.5358 6.6904 5.8803 6.4406 3.4665 1.0865 1.2776 6.3335 1.1752 1.1340 5.7482 1.3858 1.8018 1.7152 1.2109 1.2760 6.4032 7.0696 1.2992 2.1377 3.2288 2.2311 2.0929 2.6102 1.4621 1.1108 1.0604 2.5366 1.3580 3.1876 1.6964 1.2991 1.3152 1.1731 1.0658 1.6910 1.4712 1.5108 1.2515 5.2051 1.1138 2.4669 1.2025 1.1950 1.2769 1.0614 1.2034 1.2134 2.3626 6.1311 5.6807 8.4143 1.0553 1.0591 1.0362 1.0592 1.1029 1.1044 1.1046 1.0564 1.1016 1.0995 1.0858 1.1092 1.0914 1.0976 1.0956 1.0762 0.0020 0.0039 0.0049 0.0022 0.0134 0.0177 0.0378 0.0199 0.0227 0.1097 0.0987 0.1297 0.0347 0.2281 0.2387 0.3394 0.7557 0.3386 0.3978 0.6677 0.8500 0.5937 0.7052 1.3664 1.4619 1.7624 1.1000 0.3529 0.4294 2.3037 0.4502 0.4411 2.4282 0.6003 0.8673 0.8260 0.6285 0.6693 3.3652 3.9580 0.7424 1.3663 2.0642 1.5372 1.5117 1.9423 1.1340 0.8663 0.8607 2.1440 1.1794 2.7940 1.5742 1.2087 1.2595 1.1322 1.0396 1.6959 1.5729 1.6888 1.4269 5.9905 1.3210 3.0294 1.5294 1.5249 1.6416 1.3649 1.5658 1.5948 3.2545 9.2150 8.6705 12.8539 5.4204 5.4959 5.4116 5.5989 5.8871 5.9068 6.0964 5.8591 6.1415 6.1396 6.2951 6.4822 6.3997 6.4964 6.5814 7.4775 0.0082 0.1384 0.1497 0.4521 14.1719 0.3506 0.5721 4.0818 3.0052 4.1535 1.4524 1.0246 0.1165 6.9511 0.8825 0.7633 3.3635 3.3860 7.7819 27.2175 4.2287 0.0814 0.1533 6.1598 4.5820 72.2056 0.0002 20.9200 74.6871 14.7293 82.4973 1.0095 0.8121 1.1309 19.8917 14.3457 5.0513 3.0809 3.5589 65.3064 2.9656 37.5281 10.5451 9.4309 66.8458 7.2169 1.8411 0.4541 2.9597 81.2196 0.0051 4.6442 133.3792 0.4710 12.3604 0.3020 0.1289 17.7245 1.1955 24.2469 11.9258 7.3112 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