Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S S P O O O O N 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 H 1 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:2.506,-.8356,-1.5769;-1.9144,-1.1491,-1.336;-2.1163,-.2381,.5124;-3.0997,-1.2137,1.2925;-3.0698,1.0187,.2449;3.8399,1.6483,.1803;-.8378,.0728,1.1945;1.6819,1.5693,.8732;2.7559,-.4875,.2025;.7483,-.445,-1.7657;-.1317,-1.5827,-1.2849;4.0505,-1.1637,.6233;2.8293,1.0214,.4166;1.5285,2.9786,1.1166;-3.3888,-.983,2.6718;-2.543,2.1742,-.3951;1.9187,-.9201,.7571;.582,-.2593,-2.8275;.523,.4842,-1.243;.1256,-1.9021,-.2775;-.0308,-2.4514,-1.9345;3.9955,-2.2385,.4565;4.8975,-.765,.068;4.2397,-.9915,1.6831;.8832,.9768,1.0591;1.2046,3.1639,2.1418;.7941,3.4251,.4417;2.4805,3.4772,.9586;-2.477,-.8371,3.2515;-4.0394,-.1169,2.7965;-3.9028,-1.8687,3.0358;-2.1077,1.9256,-1.366;-3.3736,2.8586,-.548;-1.7865,2.6604,.2223; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 988 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 781 ENuc 1682.5468073346 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.228e-04 Time for diagonalization 0.234 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.357 sec 16 16 15 8 8 8 8 7 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 1 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:2.506,-.8356,-1.5769;-1.9144,-1.1491,-1.336;-2.1163,-.2381,.5124;-3.0997,-1.2137,1.2925;-3.0698,1.0187,.2449;3.8399,1.6483,.1803;-.8378,.0728,1.1945;1.6819,1.5693,.8732;2.7559,-.4875,.2025;.7483,-.445,-1.7657;-.1317,-1.5827,-1.2849;4.0505,-1.1637,.6233;2.8293,1.0214,.4166;1.5285,2.9786,1.1166;-3.3888,-.983,2.6718;-2.543,2.1742,-.3951;1.9187,-.9201,.7571;.582,-.2593,-2.8275;.523,.4842,-1.243;.1256,-1.9021,-.2775;-.0308,-2.4514,-1.9345;3.9955,-2.2385,.4565;4.8975,-.765,.068;4.2397,-.9915,1.6831;.8832,.9768,1.0591;1.2046,3.1639,2.1418;.7941,3.4251,.4417;2.4805,3.4772,.9586;-2.477,-.8371,3.2515;-4.0394,-.1169,2.7965;-3.9028,-1.8687,3.0358;-2.1076,1.9256,-1.366;-3.3736,2.8586,-.548;-1.7865,2.6604,.2223; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:2.506,-.8356,-1.5769;-1.9144,-1.1491,-1.336;-2.1163,-.2381,.5124;-3.0997,-1.2137,1.2925;-3.0698,1.0187,.2449;3.8399,1.6483,.1803;-.8378,.0728,1.1945;1.6819,1.5693,.8732;2.7559,-.4875,.2025;.7483,-.445,-1.7657;-.1317,-1.5827,-1.2849;4.0505,-1.1637,.6233;2.8293,1.0214,.4166;1.5285,2.9786,1.1166;-3.3888,-.983,2.6718;-2.543,2.1742,-.3951;1.9187,-.9201,.7571;.582,-.2593,-2.8275;.523,.4842,-1.243;.1256,-1.9021,-.2775;-.0308,-2.4514,-1.9345;3.9955,-2.2385,.4565;4.8975,-.765,.068;4.2397,-.9915,1.6831;.8832,.9768,1.0591;1.2046,3.1639,2.1418;.7941,3.4251,.4417;2.4805,3.4772,.9586;-2.477,-.8371,3.2515;-4.0394,-.1169,2.7965;-3.9028,-1.8687,3.0358;-2.1077,1.9256,-1.366;-3.3736,2.8586,-.548;-1.7865,2.6604,.2223; -1809.31488898 1682.54680733 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75.1517 75.3212 75.3849 75.8177 76.5857 76.7239 77.1604 77.4119 77.5043 78.0901 78.1460 78.3557 78.7133 78.8358 79.0326 79.1064 79.2506 79.4514 79.8193 80.2587 80.3658 80.5976 80.8952 81.0172 81.2771 81.4065 81.5470 81.7529 82.0006 82.1224 82.4509 82.5748 82.8192 83.2052 83.3565 83.4791 83.9445 83.9880 84.2843 84.4055 84.6319 84.9331 85.0382 85.3715 85.5618 85.8213 86.2012 86.2539 86.7869 87.2165 87.5049 87.7663 87.8186 87.9896 88.0832 88.3862 88.7344 88.9584 89.2436 89.3006 89.4846 89.7404 90.1783 90.3470 90.5178 90.7034 90.8416 91.1471 91.6778 91.7561 92.1528 92.2550 92.5011 92.5393 92.8274 92.9481 93.0086 93.2335 93.4832 93.5739 94.0635 94.9804 95.0292 95.4269 95.8693 96.0817 96.2447 96.3966 96.6663 96.7726 97.1184 97.1977 97.6907 97.8266 97.9879 98.2213 98.3938 98.5729 99.0601 99.4952 99.6597 99.8399 100.0004 100.2722 100.5198 100.6278 100.6739 100.9731 101.2570 101.3838 101.7430 101.8238 102.1800 102.4369 102.7975 102.9222 103.3155 103.8496 104.0627 104.2535 104.6856 104.8902 105.2365 105.3234 105.6066 105.7179 106.0543 106.1356 106.5961 106.7569 106.8872 107.1573 107.3853 107.6476 108.0467 108.4087 108.6483 108.7939 108.8681 109.5451 109.7530 109.9915 110.1218 110.5367 111.0001 111.1959 111.3276 111.5352 111.5613 111.9695 112.0225 112.2137 112.3784 112.6475 113.1998 113.2699 113.5619 113.6797 113.7466 113.9482 114.3954 114.6803 114.9915 115.3305 115.5336 115.6793 115.9328 116.1757 116.3974 116.5385 116.8658 117.0038 117.1366 117.7645 117.9022 118.1610 118.3922 118.5622 118.7003 119.1196 119.6628 120.3091 120.4635 120.9731 121.1866 121.8379 122.6460 123.3053 123.6569 123.8654 124.4819 124.8871 125.0794 125.3483 125.5833 125.8801 125.9480 126.3033 127.0101 127.2806 127.3914 128.8323 128.9860 129.7675 130.1802 131.0877 131.1890 131.4732 132.2162 132.2315 132.3971 132.7524 133.6403 133.7357 134.1410 134.8469 135.3397 135.8705 136.0064 136.2560 136.4041 136.5200 136.7900 136.8050 137.5822 137.7097 138.3502 138.3559 138.5642 139.2282 139.7385 140.4931 141.2282 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