Orca 5.0.2 RELEASE 1 2 3 4 5 6 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 1 2 2 2 2 2 2 1 2 3 3 3 1 1 1 2 4 2 2 1 1 5 2 6 2 1 1 4 1 302.0357096 AuxInfo=1/0/N:9,2,7,5,25,19,18,3,6,16,23,4,28,17,10,11,12,22,24/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,19.1/rA:29nHC3C3CC3C3C3HC3FFFHHHCClCCHHNC3O1CHHClH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s4;s4;s4;s9;s5;;s15;s16;s16;s18;s19;s19;s6s19;s16s22;s23;s18;s18;s25;s25;s25;/rC:4.6428,1.5457,-.702;3.5841,1.3423,-.6328;3.1144,.1538,-.1045;4.0495,-.9104,.3841;1.7494,-.0914,-.0208;.8296,.8465,-.481;1.3048,2.047,-1.0192;.6225,2.7953,-1.3851;2.6652,2.2787,-1.0827;5.3318,-.5767,.2341;3.8586,-2.0585,-.2787;3.8553,-1.1773,1.6813;3.017,3.2118,-1.5013;1.4096,-1.0207,.416;-3.7112,1.0846,-.6876;-2.8491,.6876,-.1578;-3.1516,.8835,1.5984;-2.4818,-.74,-.5093;-1.0037,-.7996,-.1291;-.8706,-1.0564,.9279;-.4614,-1.5312,-.7293;-.5384,.5476,-.4094;-1.5696,1.456,-.4608;-1.4993,2.6351,-.6805;-3.3132,-1.8451,.0965;-2.5513,-.8144,-1.6001;-2.9366,-2.8196,-.2117;-5.0058,-1.7232,-.4552;-3.3143,-1.7991,1.1835; 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 1045 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 751 ENuc 1711.9552568058 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 6.705e-06 Time for diagonalization 0.274 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.010 sec Total time needed 1.286 sec 1 6 6 6 6 6 6 1 6 9 9 9 1 1 1 6 17 6 6 1 1 7 6 8 6 1 1 17 1 302.0357096 AuxInfo=1/0/N:9,2,7,5,25,19,18,3,6,16,23,4,28,17,10,11,12,22,24/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,19.1/rA:29nHC3C3CC3C3C3HC3FFFHHHCClCCHHNC3O1CHHClH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s4;s4;s4;s9;s5;;s15;s16;s16;s18;s19;s19;s6s19;s16s22;s23;s18;s18;s25;s25;s25;/rC:4.6428,1.5457,-.702;3.5841,1.3423,-.6328;3.1144,.1538,-.1045;4.0495,-.9104,.3841;1.7494,-.0914,-.0208;.8296,.8465,-.481;1.3048,2.047,-1.0192;.6225,2.7953,-1.3851;2.6652,2.2787,-1.0827;5.3318,-.5767,.2341;3.8586,-2.0585,-.2787;3.8553,-1.1773,1.6813;3.017,3.2118,-1.5013;1.4096,-1.0207,.416;-3.7112,1.0846,-.6876;-2.8491,.6876,-.1578;-3.1516,.8835,1.5984;-2.4818,-.74,-.5093;-1.0037,-.7996,-.1291;-.8706,-1.0564,.9279;-.4614,-1.5312,-.7293;-.5384,.5476,-.4094;-1.5696,1.456,-.4608;-1.4993,2.6351,-.6805;-3.3132,-1.8451,.0965;-2.5513,-.8144,-1.6001;-2.9366,-2.8196,-.2117;-5.0058,-1.7232,-.4552;-3.3143,-1.7991,1.1835; 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 4 302.0357096 AuxInfo=1/0/N:9,2,7,5,25,19,18,3,6,16,23,4,28,17,10,11,12,22,24/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,19.1/rA:29nHC3C3CC3C3C3HC3FFFHHHCClCCHHNC3O1CHHClH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s4;s4;s4;s9;s5;;s15;s16;s16;s18;s19;s19;s6s19;s16s22;s23;s18;s18;s25;s25;s25;/rC:4.6428,1.5457,-.702;3.5841,1.3423,-.6328;3.1144,.1538,-.1045;4.0495,-.9104,.3841;1.7494,-.0914,-.0208;.8296,.8465,-.481;1.3048,2.047,-1.0192;.6225,2.7953,-1.3851;2.6652,2.2787,-1.0827;5.3318,-.5767,.2341;3.8586,-2.0585,-.2787;3.8553,-1.1773,1.6813;3.017,3.2118,-1.5013;1.4096,-1.0207,.416;-3.7112,1.0846,-.6876;-2.8491,.6876,-.1578;-3.1516,.8835,1.5984;-2.4818,-.74,-.5093;-1.0037,-.7996,-.1291;-.8706,-1.0564,.9279;-.4614,-1.5312,-.7293;-.5384,.5476,-.4094;-1.5696,1.456,-.4608;-1.4993,2.6351,-.6805;-3.3132,-1.8451,.0965;-2.5513,-.8144,-1.6001;-2.9366,-2.8196,-.2117;-5.0058,-1.7232,-.4552;-3.3143,-1.7991,1.1835; -1813.37743608 1711.95525681 -3525.33269289 -5898.85718223 2373.52448934 -3622.03725008 1808.65981399 2.00260835 78.999970649910 78.999970649910 157.999941299820 -122.763509352417 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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-11.3491 -11.2005 -11.1154 -10.1692 -9.9937 -9.0510 0.6292 0.8252 1.9172 2.2416 2.8631 3.2079 3.4026 3.6574 3.8215 4.2174 4.3897 4.7256 4.8393 4.9673 5.1670 5.2068 5.4680 5.7610 5.7856 5.9886 6.1576 6.3019 6.6065 6.7229 7.1283 7.3151 7.4131 7.5687 7.7356 8.0215 8.0775 8.2306 8.3804 8.4477 8.6189 8.7801 8.9205 9.1328 9.3000 9.3604 9.4590 9.5823 9.6605 9.8702 10.0498 10.2971 10.3856 10.4409 10.6074 10.9401 11.0603 11.1493 11.4344 11.5035 11.5628 11.6235 11.8432 11.9610 12.0953 12.3197 12.5148 12.6325 12.6643 12.8210 13.0479 13.2138 13.3954 13.6001 13.7024 13.7674 13.8824 14.1162 14.1878 14.3883 14.4552 14.5888 14.7028 14.7555 14.9261 15.1502 15.3231 15.5026 15.6514 15.8820 15.9875 16.2003 16.3481 16.8878 17.0474 17.1816 17.2956 17.6186 17.8623 18.3157 18.5433 18.6786 18.8159 18.8656 19.0936 19.4272 19.4750 19.6744 19.8360 20.0811 20.3696 20.4809 20.5987 20.6871 20.8974 21.0845 21.2452 21.3939 21.4999 21.9207 22.0856 22.1330 22.3079 22.4358 22.9122 22.9824 23.2745 23.7243 23.8521 23.9376 24.1241 24.2790 24.3713 24.6002 24.6773 25.1355 25.2086 25.5524 25.7060 25.8825 26.0276 26.2911 26.4610 26.5936 27.0781 27.1751 27.3166 27.5596 27.8404 28.0496 28.1621 28.3558 28.5811 28.8460 28.8769 29.2757 29.5317 29.8527 29.9722 30.0985 30.3571 30.4541 30.8315 30.9861 31.3604 31.5130 31.6786 32.0456 32.5081 32.5765 32.8093 32.9542 33.2820 33.6323 33.7969 34.0165 34.4014 34.6082 34.7032 34.9868 35.1109 35.4243 35.6473 35.9863 36.2753 36.3357 36.5404 37.1090 37.2528 37.7640 37.8897 38.0580 38.3069 38.5545 38.6963 38.7944 39.1127 39.4436 39.6128 39.9777 40.2507 40.3640 40.4666 40.5269 41.0834 41.4425 41.6275 41.7266 42.0107 42.2726 42.5481 42.7003 42.9425 43.2534 43.6655 43.7723 44.2950 44.5375 44.9381 44.9910 45.3702 45.5008 45.7745 45.9230 46.4504 46.6301 46.8902 47.2310 47.3472 47.6301 48.1695 48.3661 48.7167 48.8921 49.0084 49.0835 49.7260 49.9265 50.3563 50.5036 51.0799 51.2521 51.4020 51.7638 51.8378 52.0380 52.2476 52.2798 52.7717 52.7991 53.3004 53.3875 53.6929 53.9065 54.1717 54.3616 54.4105 55.2525 55.3530 55.8623 55.8996 55.9896 56.3335 56.8346 57.1991 57.4895 57.9098 58.0447 58.3831 58.6450 59.0422 59.1368 59.6597 59.7209 60.0603 60.0970 60.4360 60.4537 60.8068 60.9742 61.0844 61.5621 62.0351 62.1927 62.4630 62.7419 62.8232 62.9419 63.2012 63.3963 63.6361 63.8256 64.3875 64.4580 64.5799 64.8056 64.9618 65.1107 65.5606 65.7922 65.9824 66.2798 66.6889 66.6954 67.1438 67.1933 67.7388 67.8218 67.9756 68.1669 68.2496 68.8339 69.3290 69.8030 69.9479 70.4678 70.8982 71.1293 71.9351 72.3831 72.6278 72.9745 73.5662 73.8913 74.0383 74.2686 74.4817 75.0124 75.1877 75.6049 75.9148 76.2307 76.4525 76.5290 76.9382 77.4490 77.6419 78.1709 78.3248 78.6368 78.6419 79.3374 79.4433 79.7139 79.7682 80.1126 80.1747 80.5739 80.7276 81.0760 81.3641 81.5620 81.9033 82.0630 82.4626 82.6829 82.9231 83.0167 83.0786 83.4080 83.4760 83.7378 84.2769 84.4727 84.6599 84.9098 85.1060 85.4702 85.6095 85.7685 86.1777 86.2754 86.6241 86.7984 86.8507 87.0684 87.2438 87.7457 87.8228 87.9776 88.1641 88.3062 88.5450 88.6390 88.7809 89.0249 89.2512 89.5773 89.7178 89.9702 90.1364 90.3667 90.7203 90.7883 91.2435 91.4473 91.5178 91.8556 91.9192 92.2766 92.4407 92.8053 92.9858 93.1815 93.4644 93.7115 93.8263 94.1493 94.5824 94.6333 95.1909 95.2679 95.6502 95.6875 95.7189 95.8519 96.2726 96.3602 96.5507 96.6720 97.0920 97.4792 97.7873 97.9074 98.5468 98.6764 98.7426 99.1841 99.2389 99.6601 100.0296 100.2541 100.8382 101.1325 101.3763 101.5173 101.7440 102.3859 102.4973 103.1620 103.3213 103.4578 103.6282 103.9358 104.0946 104.4816 104.7340 105.0690 105.5592 105.6878 105.8001 106.0148 106.0649 106.4215 106.7605 106.9765 107.1988 107.5381 107.6972 107.7457 108.1731 108.2105 108.4564 108.7676 109.1647 109.8424 109.9391 110.3592 110.5195 110.6624 110.8756 111.0887 111.2473 111.3780 111.7771 112.1023 112.1970 112.6577 112.6759 113.0996 113.2823 113.5226 114.0241 114.0552 114.4365 114.5806 114.9961 115.3478 115.5922 116.0068 116.5768 116.9122 117.0954 117.1650 117.4934 117.6698 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188.8611 189.0022 189.0837 189.2690 189.3827 189.6467 190.1732 192.3559 192.4286 193.3304 194.5269 195.5547 196.3225 196.7952 197.1485 202.9584 203.1053 205.3455 206.5500 209.1970 210.2620 222.4169 222.5808 223.2285 223.6719 225.1662 226.2037 226.2639 227.1950 227.6743 227.8110 227.9058 228.5694 228.8146 232.6500 233.5361 235.7697 238.7517 240.9148 241.7763 244.5988 246.1201 247.0779 247.5350 249.9467 251.7669 295.7539 296.7249 297.0239 297.8024 311.0506 312.6900 619.6598 624.7288 626.0384 631.4294 632.8857 633.4994 634.2507 636.1534 637.1692 640.2632 645.4388 656.6720 697.2011 703.9454 907.5938 1198.8738 1556.4691 1559.9360 1563.5945 -0.0000000 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.137606 -0.147056 -0.074570 0.546553 -0.188821 0.147082 -0.188641 0.147894 -0.078727 -0.171755 -0.174865 -0.172364 0.131462 0.111637 0.134551 0.091485 -0.118409 -0.073466 -0.173081 0.115180 0.123357 -0.055312 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